NASA Astrophysics Data System (ADS)
Atta, D.; Mukhopadhyay, S.; Basu, D. N.
2017-03-01
The crustal fraction of moment of inertia in neutron stars is calculated using β-equilibrated nuclear matter obtained from density dependent M3Y effective interaction. The transition density, pressure and proton fraction at the inner edge separating the liquid core from the solid crust of the neutron stars are determined from the thermodynamic stability conditions. The crustal fraction of the moment of inertia can be extracted from studying pulsar glitches. This fraction is highly dependent on the core-crust transition pressure and corresponding density. These results for pressure and density at core-crust transition together with the observed minimum crustal fraction of the total moment of inertia provide a limit for the radius of the Vela pulsar: R ≥4.10 + 3.36 M/M_⊙ km.
Surface tension of the core-crust interface of neutron stars with global charge neutrality
NASA Astrophysics Data System (ADS)
Rueda, Jorge A.; Ruffini, Remo; Wu, Yuan-Bin; Xue, She-Sheng
2014-03-01
It has been shown recently that taking into account strong, weak, electromagnetic, and gravitational interactions, and fulfilling the global charge neutrality of the system, a transition layer will happen between the core and crust of neutron stars, at the nuclear saturation density. We use relativistic mean field theory together with the Thomas-Fermi approximation to study the detailed structure of this transition layer and calculate its surface and Coulomb energy. We find that the surface tension is proportional to a power-law function of the baryon number density in the core bulk region. We also analyze the influence of the electron component and the gravitational field on the structure of the transition layer and the value of the surface tension, to compare and contrast with known phenomenological results in nuclear physics. Based on the above results we study the instability against Bohr-Wheeler surface deformations in the case of neutron stars obeying global charge neutrality. Assuming the core-crust transition at nuclear density ρcore≈2.7×1014 g cm-3, we find that the instability sets the upper limit to the crust density, ρcrustcrit≈1.2×1014 g cm-3. This result implies a nonzero lower limit to the maximum electric field of the core-crust transition surface and makes inaccessible a limit of quasilocal charge neutrality in the limit ρcrust=ρcore. The general framework presented here can be also applied to study the stability of sharp phase transitions in hybrid stars as well as in strange stars, both bare and with outer crust. The results of this work open the way to a more general analysis of the stability of these transition surfaces, accounting for other effects such as gravitational binding, centrifugal repulsion, magnetic field induced by rotating electric field, and therefore magnetic dipole-dipole interactions.
Density functional theory of complex transition densities.
Ernzerhof, Matthias
2006-09-28
We present an extension of Hohenberg-Kohn-Sham density functional theory to the domain of complex local potentials and complex electron densities. The approach is applicable to resonance (Siegert) [Phys. Rev. 56, 750 (1939)] states and other scattering and transport problems that can be described by a normalized state of a Hamiltonian containing a complex local potential. Such Hamiltonians are non-Hermitian and their eigenvalues are in general complex, the imaginary part being inversely proportional to the lifetime of the system. The one-to-one correspondence between complex local potentials nu and complex electron densities rho is established provided that the complex variables are sufficiently close to real local potentials and densities of nondegenerate ground states. We show that the exchange-correlation functionals, contributing to the complex energy, are determined through analytic continuation of their ground-state-theory counterparts. This implies that the exchange-correlation effects on the lifetime of a resonance are, under appropriate conditions, already determined by the functionals of the ground-state theory.
Disk Surface Density Transitions as Protoplanet Traps
NASA Astrophysics Data System (ADS)
Masset, F. S.; Morbidelli, A.; Crida, A.; Ferreira, J.
2006-05-01
density profile as the minimum mass solar nebula (MMSN). Shallow surface density transitions require light disks to efficiently trap embryos. In the case of the MMSN, this could happen in the very central parts (r<0.03 AU). We discuss where in a protoplanetary disk one can expect a surface density jump. This effect could constitute a solution to the well-known problem that the buildup of the first protogiant solid core in a disk takes much longer than its type I migration toward the central object.
The transition to the metallic state in low density hydrogen.
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.
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.
Transition matrices and orbitals from reduced density matrix theory
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.
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.
The transition to the metallic state in low density hydrogen
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.
The transition to the metallic state in low density hydrogen
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 r_{s} = 2.27(3)a_{0}. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.
Classical density functional study of wetting transitions on nanopatterned surfaces
NASA Astrophysics Data System (ADS)
Yatsyshin, P.; Parry, A. O.; Rascón, C.; Kalliadasis, S.
2017-03-01
Even simple fluids on simple substrates can exhibit very rich surface phase behaviour. To illustrate this, we consider fluid adsorption on a planar wall chemically patterned with a deep stripe of a different material. In this system, two phase transitions compete: unbending and pre-wetting. Using microscopic density-functional theory, we show that, for thin stripes, the lines of these two phase transitions may merge, leading to a new two-dimensional-like wetting transition occurring along the walls. The influence of intermolecular forces and interfacial fluctuations on this phase transition and at complete pre-wetting are considered in detail.
The transition to the metallic state in low density hydrogen
McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; ...
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
Lipid Bilayer Phase Transition: Density Measurements and Theory
Nagle, J. F.
1973-01-01
The overall change of density for dipalmitoyl lecithin bilayers agrees with a general order-disorder theory and yields about seven gauche rotations per molecule for the biologically relevant high-temperature phase. The shape of the curve of density against temperature is similar to the result of an exact calculation on a specific model, which gives a 3/2-order phase transition. PMID:4519637
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.
Density Functional Theory for Phase-Ordering Transitions
Wu, Jianzhong
2016-03-30
Colloids display astonishing structural and dynamic properties that can be dramatically altered by modest changes in the solution condition or an external field. This complex behavior stems from a subtle balance of colloidal forces and intriguing mesoscopic and macroscopic phase transitions that are sensitive to the processing conditions and the dispersing environment. Whereas the knowledge on the microscopic structure and phase behavior of colloidal systems at equilibrium is now well-advanced, quantitative predictions of the dynamic properties and the kinetics of phase-ordering transitions in colloids are not always realized. Many important mesoscopic and off-equilibrium colloidal states remain poorly understood. The proposed research aims to develop a new, unifying approach to describe colloidal dynamics and the kinetics of phase-ordering transitions based on accomplishments from previous work for the equilibrium properties of both uniform and inhomogeneous systems and on novel concepts from the state-of-the-art dynamic density functional theory. In addition to theoretical developments, computational research is designed to address a number of fundamental questions on phase-ordering transitions in colloids, in particular those pertinent to a competition of the dynamic pathways leading to various mesoscopic structures, off-equilibrium states, and crystalline phases. By providing a generic theoretical framework to describe equilibrium, metastable as well as non-ergodic phase transitions concurrent with the colloidal self-assembly processes, accomplishments from this work will have major impacts on both fundamental research and technological applications.
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}
Insights into phase transitions and entanglement from density functional theory
NASA Astrophysics Data System (ADS)
Wei, Bo-Bo
2016-11-01
Density functional theory (DFT) has met great success in solid state physics, quantum chemistry and in computational material sciences. In this work we show that DFT could shed light on phase transitions and entanglement at finite temperatures. Specifically, we show that the equilibrium state of an interacting quantum many-body system which is in thermal equilibrium with a heat bath at a fixed temperature is a universal functional of the first derivatives of the free energy with respect to temperature and other control parameters respectively. This insight from DFT enables us to express the average value of any physical observable and any entanglement measure as a universal functional of the first derivatives of the free energy with respect to temperature and other control parameters. Since phase transitions are marked by the nonanalytic behavior of free energy with respect to control parameters, the physical quantities and entanglement measures may present nonanalytic behavior at critical point inherited from their dependence on the first derivative of free energy. We use two solvable models to demonstrate these ideas. These results give new insights for phase transitions and provide new profound connections between entanglement and phase transitions in interacting quantum many-body physics.
THE LOW DENSITY TRANSITING EXOPLANET WASP-15b
West, R. G.; Anderson, D. R.; Hellier, C.; Maxted, P. F. L.; Smalley, B.; Wilson, D. M.; Bentley, S. J.; Gillon, M.; Queloz, D.; Triaud, A. H. M. J.; Mayor, M.; Pepe, F.; Hebb, L.; Collier Cameron, A.; Enoch, B.; Horne, K.; Parley, N.; Irwin, J.; Lister, T. A.; Pollacco, D.
2009-06-15
We report the discovery of a low-density exoplanet transiting an 11th magnitude star in the Southern hemisphere. WASP-15b, which orbits its host star with a period P = 3.7520656 {+-} 0.0000028 d, has a mass M {sub p} = 0.542 {+-} 0.050 M {sub J} and radius R {sub p} = 1.428 {+-} 0.077 R {sub J}, and is therefore one of the least dense transiting exoplanets so far discovered ({rho}{sub p} = 0.247 {+-} 0.035 g cm{sup -3}). An analysis of the spectrum of the host star shows it to be of spectral type around F5, with an effective temperature T {sub eff} = 6300 {+-} 100 K and [Fe/H] = -0.17 {+-} 0.11.
Uejima, Motoyuki; Sato, Tohru; Yokoyama, Daisuke; Tanaka, Kazuyoshi; Park, Jong-Wook
2014-07-21
A theoretical design principle for enhancement of the quantum yield of light-emitting molecules is desired. For the establishment of the principle, we focused on the S1 states of blue-emitting anthracene derivatives: 2-methyl-9,10-di(2'-naphthyl)anthracene (MADN), 4,9,10-bis(3',5'-diphenylphenyl)anthracene (MAM), 9-(3',5'-diphenylphenyl)-10-(3'',5''-diphenylbiphenyl-4''-yl) anthracene (MAT), and 9,10-bis(3''',5'''-diphenylbiphenyl-4'-yl) anthracene (TAT) [Kim et al., J. Mater. Chem., 2008, 18, 3376]. The vibronic coupling constants and transition dipole moments were calculated and analyzed by using the concepts of vibronic coupling density (VCD) and transition dipole moment density (TDMD), respectively. It is found that the driving force of the internal conversions and vibrational relaxations originate mainly from the anthracenylene group. On the other hand, fluorescence enhancement results from the large torsional distortion of the side groups in the S1 state. The torsional distortion is caused by the diagonal vibronic coupling for the lowest-frequency mode in the Franck-Condon (FC) S1 state, which originates from a small portion of the electron density difference on the side groups. These findings lead to the following design principles for anthracene derivatives with a high quantum yield: (1) reduction in the electron density difference and overlap density between the S0 and S1 states in the anthracenylene group to suppress vibrational relaxation and radiationless transitions, respectively; (2) increase in the overlap density in the side group to enhance the fluorescence.
Multiple charge density wave transitions in Gd2Te5
Shin, K.Y.; Ru, N.; Condron, C.L.; Wu, Y.Q.; Kramer, M.J.; Toney, M.F.; Fisher, I.R.; /Stanford U., Geballe Lab. /Stanford U., Appl. Phys. Dept.
2010-02-15
Diffraction measurements performed via transmission electron microscopy and high resolution X-ray scattering reveal two distinct charge density wave transitions in Gd{sub 2}Te{sub 5} at T{sub c1} = 410(3) and T{sub c2} = 532(3) K, associated with the on-axis incommensurate lattice modulation and off-axis commensurate lattice modulation respectively. Analysis of the temperature dependence of the order parameters indicates a non-vanishing coupling between these two distinct CDW states.
Electron star birth: a continuous phase transition at nonzero density.
Hartnoll, Sean A; Petrov, Pavel
2011-03-25
We show that charged black holes in anti-de Sitter spacetime can undergo a third-order phase transition at a critical temperature in the presence of charged fermions. In the low temperature phase, a fraction of the charge is carried by a fermion fluid located a finite distance from the black hole. In the zero temperature limit, the black hole is no longer present and all charge is sourced by the fermions. The solutions exhibit the low temperature entropy density scaling s~T(2/z) anticipated from the emergent IR criticality of recently discussed electron stars.
Probability Density Function at the 3D Anderson Transition
NASA Astrophysics Data System (ADS)
Rodriguez, Alberto; Vasquez, Louella J.; Roemer, Rudolf
2009-03-01
The probability density function (PDF) for the wavefunction amplitudes is studied at the metal-insulator transition of the 3D Anderson model, for very large systems up to L^3=240^3. The implications of the multifractal nature of the state upon the PDF are presented in detail. A formal expression between the PDF and the singularity spectrum f(α) is given. The PDF can be easily used to carry out a numerical multifractal analysis and it appears as a valid alternative to the more usual approach based on the scaling law of the general inverse participation rations.
KEPLER-7b: A TRANSITING PLANET WITH UNUSUALLY LOW DENSITY
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.
Pair-density transitions in accretion disk coronae
NASA Technical Reports Server (NTRS)
Kusunose, Masaaki; Mineshige, Shin
1991-01-01
The thermal and e(+)e(-)-pair equilibrium structure of two-temperature disk coronae above a cool (about 10 exp 6 K) disk around a black hole of 10 solar masses are investigated. Soft photons are assumed to be amply supplied from the cool disk. Two-pair thermal equilibrium points are found for a given proton column density: the low state with very small pair density and the high state dominated by pairs. Both states are thermally unstable, while for perturbations in pair density the high state is unstable and the low state is stable. Two possible scenarios are discussed for the fate of a two-temperature corona. When the proton optical depth is relatively small (e.g., less than 1) and the temperature of input soft photons is low (e.g., less than 10 exp 6 K), the corona will undergo a limit cycle between the high state and the low state on a time scale of milliseconds. As a consequence of Compton scattering of the soft photons, the emergent spectrum in the high state is rather flat with a big Wien bump at about 100 keV, whereas it is composed of a power-law component in the low state. Some observational consequences are briefly discussed in connection with the high-low spectral transition in Cyg X-1.
Density functional calculation of transition metal adatom adsorption on graphene.
Mao, Yuliang; Yuan, Jianmei; Zhong, Jianxin
2008-03-19
The functionalization of graphene (a single graphite layer) by the addition of transition metal atoms of Mn, Fe and Co to its surface has been investigated computationally using density functional theory. In the calculation, the graphene surface supercell was constructed from a single layer of graphite (0001) surface separated by vertical vacuum layers 2 nm thick. We found that the center of the hexagonal ring formed by carbon from graphene is the most stable site for Mn, Fe, Co to stay after optimization. The calculated spin-polarized band structures of the graphene encapsulating the Mn adatom indicate that the conduction bands are modified and move down due to the coupling between the Mn atom and graphene. For Fe adsorbed on the graphene surface, it is semi-half-metallic, and the spin polarization P is found to be 100%. The system of Co adatom on graphene exhibits metallic electronic structure due to the density of states (DOS) peak at the band center with both majority and minority spins. Local density of states analyses indicate a larger promotion of 4s electrons into the 3d state in Fe and Co, resulting in lower local moments compared to an Mn adatom on the graphite surface.
The photochemistry of transition metal complexes using density functional theory.
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.
Charge density wave transition in single-layer titanium diselenide
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 (TiSe_{2}) 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 TiSe_{2} exhibits a charge density wave (CDW) transition at critical temperature T_{C}=232±5 K, which is higher than the bulk T_{C}=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below T_{C} 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.
Charge density wave transition in single-layer titanium diselenide
Chen, P.; Chan, Y. -H.; Fang, X. -Y.; ...
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
NASA Astrophysics Data System (ADS)
Yoo, Seung Hoon; Min, Byung Jun; Cho, Sungho; Kim, Eun Ho; Park, Jeong Hoon; Jung, Won-Gyun; Kim, Geun Beom; Kim, Kum Bae; Kim, Jaehoon; Jeong, Hojin; Lee, Kitae; Park, Sung Yong
2017-01-01
In this paper, the effects of the plasma density on laser-accelerated electron beams for radiation therapy with a sharp density transition are investigated. In the sharp density-transition scheme for electron injection, the crucial issue is finding the optimum density conditions under which electrons injected only during the first period of the laser wake wave are accelerated further. In this paper, we report particle-in-cell simulation results for the effects of both the scale length and the densitytransition ratio on the generation of a quasi-mono-energetic electron bunch. The effects of both the transverse parabolic channel and the plasma length on the electron-beam's quality are investigated. Also, we show the experimental results for the feasibility of a sharp density-transition structure. The dosimetric properties of these very high-energy electron beams are calculated using Monte Carlo simulations.
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.
E→H mode transition density and power in two types of inductively coupled plasma configuration
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.
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.
Phase transition in finite density and temperature lattice QCD
NASA Astrophysics Data System (ADS)
Wang, Rui; Chen, Ying; Gong, Ming; Liu, Chuan; Liu, Yu-Bin; Liu, Zhao-Feng; Ma, Jian-Ping; Meng, Xiang-Fei; Zhang, Jian-Bo
2015-06-01
We investigate the behavior of the chiral condensate in lattice QCD at finite temperature and finite chemical potential. The study was done using two flavors of light quarks and with a series of β and ma at the lattice size 24 × 122 × 6. The calculation was done in the Taylor expansion formalism. We are able to calculate the first and second order derivatives of ≤ft< {\\bar{\\psi} \\psi } \\right> in both isoscalar and isovector channels. With the first derivatives being small, we find that the second derivatives are sizable close to the phase transition and that the magnitude of \\bar{\\psi} \\psi decreases under the influence of finite chemical potential in both channels. Supported by National Natural Science Foundation of China (11335001, 11105153, 11405178), Projects of International Cooperation and Exchanges NSFC (11261130311)
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.
Nuclear matter at high density: Phase transitions, multiquark states, and supernova outbursts
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.
Transition boundary model of magnetization distribution in high density perpendicular recording
NASA Astrophysics Data System (ADS)
Liu, Z. J.; Chen, B. J.; Wang, H. T.
2011-04-01
A model is introduced in this paper to describe the transition boundaries in perpendicular magnetic recording at extremely high density. In contrary to the previous signal generation models, effects of magnetization transition curvature and the track edge fluctuations are adequately included in the new model that is designed to capture the actual transition boundaries, i.e., the variations of magnetization distribution in both down-track and across-track directions. The model is used to predict the readback waveforms based on the detailed information obtained from micromagnetic simulations taking into account the head and media parameters. The model is therefore suitable for magnetic recording at extremely high densities when the impact of the transition curvature and the track edge effect on the recording performance becomes more significant.
NASA Astrophysics Data System (ADS)
C, Santosh K.; Zhang, Chenxi; Hong, Suklyun; Wallace, Robert M.; Cho, Kyeongjae
2015-09-01
Transition metal dichalcogenides (TMDs) have been investigated extensively for potential application as device materials in recent years. TMDs are found to be stable in trigonal prismatic (H), octahedral (T), or distorted octahedral (Td) coordination of the transition metal. However, the detailed understanding of stabilities of TMDs in a particular phase is lacking. In this work, the detailed TMD phase stability using first-principles calculations based on density functional theory (DFT) has been investigated to clarify the mechanism of phase stabilities of TMDs, consistent with the experimental observation. Our results indicate that the phase stability of TMDs can be explained considering the relative strength of two competing mechanisms: ligand field stabilization of d-orbitals corresponding to transition metal coordination geometry, and charge density wave (CDW) instability accompanied by a periodic lattice distortion (PLD) causing the phase transition in particular TMDs.
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.
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.
Adam, S; Cho, S; Fuhrer, M S; Das Sarma, S
2008-07-25
Transport in graphene nanoribbons with an energy gap in the spectrum is considered in the presence of random charged impurity centers. At low carrier density, we predict and establish that the system exhibits a density inhomogeneity driven two dimensional metal-insulator transition that is in the percolation universality class. For very narrow graphene nanoribbons (with widths smaller than the disorder induced length scale), we predict that there should be a dimensional crossover to the 1D percolation universality class with observable signatures in the transport gap. In addition, there should be a crossover to the Boltzmann transport regime at high carrier densities. The measured conductivity exponent and the critical density are consistent with this percolation transition scenario.
Calaminici, Patrizia; Janetzko, Florian; Köster, Andreas M; Mejia-Olvera, Roberto; Zuniga-Gutierrez, Bernardo
2007-01-28
Density functional theory optimized basis sets for gradient corrected functionals for 3d transition metal atoms are presented. Double zeta valence polarization and triple zeta valence polarization basis sets are optimized with the PW86 functional. The performance of the newly optimized basis sets is tested in atomic and molecular calculations. Excitation energies of 3d transition metal atoms, as well as electronic configurations, structural parameters, dissociation energies, and harmonic vibrational frequencies of a large number of molecules containing 3d transition metal elements, are presented. The obtained results are compared with available experimental data as well as with other theoretical data from the literature.
Nb S3 : A unique quasi-one-dimensional conductor with three charge density wave transitions
NASA Astrophysics Data System (ADS)
Zybtsev, S. G.; Pokrovskii, V. Ya.; Nasretdinova, V. F.; Zaitsev-Zotov, S. V.; Pavlovskiy, V. V.; Odobesco, A. B.; Pai, Woei Wu; Chu, M.-W.; Lin, Y. G.; Zupanič, E.; van Midden, H. J. P.; Šturm, S.; Tchernychova, E.; Prodan, A.; Bennett, J. C.; Mukhamedshin, I. R.; Chernysheva, O. V.; Menushenkov, A. P.; Loginov, V. B.; Loginov, B. A.; Titov, A. N.; Abdel-Hafiez, M.
2017-01-01
We review the features of the charge density wave (CDW) conductor Nb S3 (phase II) and include several additional results from transport, compositional, and structural studies. Particularly, we highlight three central results: (1) In addition to the previously reported CDW transitions at TP 1=360 K and TP 2=150 K , a third CDW transition occurs at a much higher temperature TP 0≈620 -650 K ; evidence for the nonlinear conductivity of this CDW is presented. (2) We show that the CDW associated with the TP 2 transition arises from S vacancies acting as donors. Such a CDW transition has not been observed before. (3) We demonstrate the exceptional coherence of the TP 1 CDW at room temperature. The effects of uniaxial strain on the CDW transition temperature and transport are reported.
Separable Transition Density in the Hybrid Model for Tumor-Immune System Competition
Cattani, Carlo; Ciancio, Armando
2012-01-01
A hybrid model, on the competition tumor cells immune system, is studied under suitable hypotheses. The explicit form for the equations is obtained in the case where the density function of transition is expressed as the product of separable functions. A concrete application is given starting from a modified Lotka-Volterra system of equations. PMID:22291853
Transition from Fowler-Nordheim field emission to space charge limited current density
NASA Astrophysics Data System (ADS)
Feng, Y.; Verboncoeur, J. P.
2006-07-01
The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement β >10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response.
Transition from Fowler-Nordheim field emission to space charge limited current density
Feng, Y.; Verboncoeur, J. P.
2006-07-15
The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement {beta}>10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response.
NASA Astrophysics Data System (ADS)
Kwasniok, Frank
2013-11-01
A time series analysis method for predicting the probability density of a dynamical system is proposed. A nonstationary parametric model of the probability density is estimated from data within a maximum likelihood framework and then extrapolated to forecast the future probability density and explore the system for critical transitions or tipping points. A full systematic account of parameter uncertainty is taken. The technique is generic, independent of the underlying dynamics of the system. The method is verified on simulated data and then applied to prediction of Arctic sea-ice extent.
Kwasniok, Frank
2013-11-01
A time series analysis method for predicting the probability density of a dynamical system is proposed. A nonstationary parametric model of the probability density is estimated from data within a maximum likelihood framework and then extrapolated to forecast the future probability density and explore the system for critical transitions or tipping points. A full systematic account of parameter uncertainty is taken. The technique is generic, independent of the underlying dynamics of the system. The method is verified on simulated data and then applied to prediction of Arctic sea-ice extent.
Self-density frequency shift measurements of Raman N 2 Q-branch transitions
NASA Astrophysics Data System (ADS)
Lavorel, B.; Chaux, R.; Saint-Loup, R.; Berger, H.
1987-04-01
We report stimulated Raman investigations of N 2 Q-branch transitions in view to measure the self-density frequency shift. These measurements performed at 295 K over the density range 0.02-0.8 Amagat lead to a mean shift value equal to -5.5×10 -3 cm -1/Amagat. Moreover, our data extrapolated at zero density allowed new refinements of the N 2 molecular constants: v0=2329.91165 (17) cm -1, B1- B0=-0.0173714 (22) cm -1 and D1- D0=(7.6±5.0)×10 -9 cm -1.
The dipole moment of the spin density as a local indicator for phase transitions
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
Universal dynamics of density correlations at the transition to the many-body localized state
NASA Astrophysics Data System (ADS)
Mierzejewski, M.; Herbrych, J.; Prelovšek, P.
2016-12-01
Within one-dimensional disordered models of interacting fermions, we perform a numerical study of several dynamical density correlations, which can serve as hallmarks of the transition to the many-body localized state. The results confirm that density-wave correlations exhibit quite an abrupt change with increasing disorder, with a nonvanishing long-time value characteristic for the nonergodic phase. In addition, our results reveal a logarithmic variation of correlations in time in a wide time window, which we can bring in connection with the anomalous behavior of the dynamical conductivity near the transition. Our results support the view that the transition to many-body localization can be characterized by universal dynamical exponents.
The dipole moment of the spin density as a local indicator for phase transitions.
Schmitz, D; Schmitz-Antoniak, C; Warland, A; Darbandi, M; Haldar, S; Bhandary, S; Eriksson, O; Sanyal, B; Wende, H
2014-07-21
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 Fe(2+) and Fe(3+) 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.
Measurements of the low wavenumber wall pressure spectral density during transition on a flat plate
NASA Astrophysics Data System (ADS)
Gedney, C. J.; Leehey, P.
1984-04-01
Experimental measurements of the low-Mach number wall pressure spectra density in the transition region are currently carried out in our laboratory. The six element (B&K Model No. 4144) microphone array used by Farabee and Geib was used as the wavenumber filtering apparatus and flush mounted on an open test section identical to that used by Jameson. A technique of conditional sampling on signals was used to determine the characteristics of the transitional flow. The frequency spectrum of the microphone array output was computed for uniform shading, Chebyshev shading and binomial shading. A detailed update on our progress is enclosed. The preliminary results indicate that there is no significant measurable difference in the low wavenumber wall pressure spectrum density for a transitional boundary layer as compared to a fully turbulent boundary layer.
Characterization of Phase Transition in Heisenberg Fluids from Density Functional Theory
NASA Astrophysics Data System (ADS)
Li, Liang-Sheng; Li, Li; Chen, Xiao-Song
2009-02-01
The phase transition of Heisenberg fluid has been investigated with the density functional theory in mean-field approximation (MF). The matrix of the second derivatives of the grand canonical potential Ω with respect to the particle density fluctuations and the magnetization fluctuations has been investigated and diagonalized. The smallest eigenvalue being 0 signalizes the phase instability and the related eigenvector characterizes this phase transition. We find a Curie line where the order parameter is pure magnetization and a spinodal where the order parameter is a mixture of particle density and magnetization. Along the spinodal, the character of phase instability changes continuously from predominant condensation to predominant ferromagnetic phase transition with the decrease of total density. The spinodal meets the Curie line at the critical endpoint with the reduced density ρ* = ρσ3 = 0.224 and the reduced temperature T* = kT/in = 1.87 (σ is the diameter of Heisenberg hard sphere and in is the coupling constant).
NASA Astrophysics Data System (ADS)
Carlier, D.; Ménétrier, M.; Grey, C. P.; Delmas, C.; Ceder, G.
2003-05-01
The 6,7Li MAS NMR spectra of lithium ions in paramagnetic host materials are extremely sensitive to number and nature of the paramagnetic cations in the Li local environments and large shifts (Fermi contact shifts) are often observed. The work presented in this paper aims to provide a rational basis for the interpretation of the 6,7Li NMR shifts, as a function of the lithium local environment and electronic configuration of the transition metal ions. We focus on the layered rocksalts often found for LiMO2 compounds and on materials that are isostructural with the K2NiF4 structure. In order to understand the spin-density transfer mechanism from the transition metal ion to the lithium nucleus, which gives rise to the hyperfine shifts observed by NMR, we have performed density functional theory (DFT) calculations in the generalized gradient approximation. For each compound, we calculate the spin densities values on the transition metal, oxygen and lithium ions and map the spin density in the M-O-Li plane. Predictions of the calculations are in good agreement with several experimental results. We show that DFT calculations are a useful tool with which to interpret the observed paramagnetic shifts in layered oxides and to understand the major spin-density transfer processes. This information should help us to predict the magnitudes and signs of the Li hyperfine shifts for different Li local environments and t2g vs eg electrons in other compounds.
Cluster Glass Transition of Ultrasoft-Potential Fluids at High Density
NASA Astrophysics Data System (ADS)
Miyazaki, Ryoji; Kawasaki, Takeshi; Miyazaki, Kunimasa
2016-10-01
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass transition temperature. At higher densities, particles bond together, forming clusters, and the clusters undergo the glass transition. The number of particles in a cluster increases one by one as the density increases. We demonstrate that there exist multiple cluster-glass phases characterized by a different number of particles per cluster, each of which is separated by distinct minima. Surprisingly, a so-called higher order singularity of the mode-coupling theory signaled by a logarithmic relaxation is observed in the vicinity of the boundaries between monomer and cluster glass phases. The system also exhibits rich and anomalous dynamics in the cluster glass phases, such as the decoupling of the self- and collective dynamics.
Dual nature of a charge-density-wave transition on In/Cu(001)
NASA Astrophysics Data System (ADS)
Nakagawa, T.; Okuyama, H.; Nishijima, M.; Aruga, T.; Yeom, H. W.; Rotenberg, E.; Krenzer, B.; Kevan, S. D.
2003-06-01
A surface phase transition on In/Cu(001) with In coverage of 0.63 was studied. The structural analysis shows that the reversible phase transition at 405 K between the high-temperature (2×2) and the low-temperature (2(2)×2(2))R45° phases belongs to an order-disorder type. The angle-resolved photoemission experiment shows that the low-temperature phase is stabilized by the partial gap formation at the Fermi surface, indicating that the transition is due to the Peierls-type Fermi-surface nesting. While the above observations point to a strong-coupling charge-density-wave (SCDW) scenario, the temperature-dependent behavior of the gap is in better agreement with the weak-coupling CDW theory. Thus, the results serve the first experimental characterization of the CDW transition driven cooperatively by electronic and lattice entropies.
NASA Astrophysics Data System (ADS)
Chen, Shaohao; Qing, Bo; Li, Jiaming
2007-10-01
Using the multiconfiguration Dirac-Fock method, including the quantum electrodynamics corrections, especially with the Breit interactions, we calculate the electric quadrupole (E2) and magnetic dipole (M1) transition rates for the two transitions D5/2,3/2o2→S3/2o4 of OII . We show systematically that the correlation effects owing to core electron excitations and the Breit interactions are vitally important for the transition rates. We present a benchmark for the intensity ratio between the two transitions in the limit of high electron density in planetary nebulas, i.e., r(∞)=0.345-0.014+0.028 , which is in good agreement with modern astronomical observations.
a Strong-Coupling Theory of Charge-Density Wave Transitions.
NASA Astrophysics Data System (ADS)
Simons, Adrian L.
The work in this thesis is motivated by a desire to understand structural phase transitions in solids. The interest in this work grew out of the earlier work of Chandra M. Varma, Werner Weber, and their coworkers. They made use of the nonorthogonal tight-binding method to develop a theory of the electron-phonon interaction and phonon dispersion suitable to transition metals and transition metal compounds. The thesis is divided into three parts. In Part I, I have calculated the anisotropy of the electron-phonon contribution to the many-body enhancement factor, (lamda), in niobium. This was done by extensively modifying the computational procedures used by Varma, Weber, and coworkers, for calculating the Fermi surface average of the square of the electron-phonon coupling constant, . (lamda) is a closely related quantity which can be calculated from . The results agree with experiment better than any other existing calculations. In Part II, I have used the computational procedures of Varma and Weber for computing phonon dispersion in transition metals to perform a microscopic calculation of the phonon dispersion in Nb-Zr alloys. I have been able to show that the BCC-(omega) phase transition, which occurs in these alloys, is an electronically driven transition resulting from topological features of the Fermi surface. This calculation was the first microscopic calculation of a charge-density wave. In Part III, a microscopic strong-coupling theory of charge-density wave transitions is developed. It is shown that the strong wavevector dependence of the anharmonic electron-phonon interactions and mode-mode coupling result in a strong depression of the transition temperature. The strong-coupling theory thus explains the order of magnitude discrepancy between experiment and the usual weak-coupling theory.
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.
Thermal transitions in the low-density lipoprotein and lipids of the egg yolk of hens.
Smith, M B; Back, J F
1975-05-22
1. Differential sanning calorimetry and light-scattering have been used to investigate temperature-dependent transitions in low-density lipoprotein and in lipids from hens' egg yolk. Yolks of different fatty acid composition were obtained by varying the dietary lipid and by adding methyl sterculate to the hen's diet. 2. Lipoprotein solutions in 50 percent glycerol/water gave characteristic melting curves between -25 degrees C and 50 degrees C, and on cooling showed increases in light-scattering between 10 degrees C and -20 degrees C. The temperatures at which major changes occurred depended on the proportions of saturated and unsaturated fatty acids. 3. The thermal transitions in the intact lipoprotein in glycerol solution were reversible, but with marked hysteresis. Lipid extracted from the lipoprotein did not show temperature hystersis but the transition heats and melting curves similar to those of the intact lipoprotein. The results support the hypothesis of a "lipid-core" structure for low-density lipoproteins. 4. Scanning calorimetry of egg-yolk lecithins indicated a strong dependence of transition temperature on water content in the rane 3 percent-20 percent water. A rise in the mid-temperature of the liquid-crystalline to gel transition as the water content is lowered on freezing may be the primary event in the irreversible gelation of egg yolk and aggregation of lipoprotein.
NASA Astrophysics Data System (ADS)
Uejima, Motoyuki; Sato, Tohru; Tanaka, Kazuyoshi; Kaji, Hironori
2014-02-01
The vibronic coupling constants and transition dipole moments for the Franck-Condon and adiabatic S1 states of anthracene, 9-chloroanthracene, and 9,10-dichloroanthracene were calculated and analyzed by using the concept of vibronic coupling density (VCD). The transition dipole moments are also analyzed on the basis of the transition dipole moment density (TDMD). The VCD analyses indicate that the vibronic couplings in the Franck-Condon S1 state come from the side rings of anthracene, and introduction of chlorine atoms reduces the vibronic couplings in the side regions and the reorganization energy. The TDMD analyses indicate that the chlorination enhances the transition dipole moment and that the contribution of the chlorine atom to the transition dipole moment is the largest. Finally, we derived a design principle for anthracene derivatives with a high quantum yield: the same long acceptors should be introduced into the two central carbon atoms in the anthracene's central ring for the derivative to keep the point group to be D2h.
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.
Janthon, Patanachai; Luo, Sijie Andy; Kozlov, Sergey M; Viñes, Francesc; Limtrakul, Jumras; Truhlar, Donald G; Illas, Francesc
2014-09-09
Systematic evaluation of the accuracy of exchange-correlation functionals is essential to guide scientists in their choice of an optimal method for a given problem when using density functional theory. In this work, accuracy of one Generalized Gradient Approximation (GGA) functional, three meta-GGA functionals, one Nonseparable Gradient Approximation (NGA) functional, one meta-NGA, and three hybrid GGA functionals was evaluated for calculations of the closest interatomic distances, cohesive energies, and bulk moduli of all 3d, 4d, and 5d bulk transition metals that have face centered cubic (fcc), hexagonal closed packed (hcp), or body centered cubic (bcc) structures (a total of 27 cases). Our results show that including the extra elements of kinetic energy density and Hartree-Fock exchange energy density into gradient approximation density functionals does not usually improve them. Nevertheless, the accuracies of the Tao-Perdew-Staroverov-Scuseria (TPSS) and M06-L meta-GGAs and the MN12-L meta-NGA approach the accuracy of the Perdew-Burke-Ernzerhof (PBE) GGA, so usage of these functionals may be advisable for systems containing both solid-state transition metals and molecular species. The N12 NGA functional is also shown to be almost as accurate as PBE for bulk transition metals, and thus it could be a good choice for studies of catalysis given its proven good performance for molecular species.
The Hagedorn spectrum, nuclear level densities and first order phase transitions
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.
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.
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.
NASA Astrophysics Data System (ADS)
Silvi, Pietro; Calarco, Tommaso; Morigi, Giovanna; Montangero, Simone
2014-03-01
Ions of the same charge inside confining potentials can form crystalline structures which can be controlled by means of the ion density and of the external trap parameters. In particular, a linear chain of trapped ions exhibits a transition to a zigzag equilibrium configuration, which is controlled by the strength of the transverse confinement. Studying this phase transition in the quantum regime is a challenging problem, even when employing numerical methods to simulate microscopically quantum many-body systems. Here we present a compact analytical treatment to map the original long-range problem into a short-range quantum field theory on a lattice. We provide a complete numerical architecture, based on the density matrix renormalization group, to address the effective quantum ϕ4 model. This technique is instrumental in giving a complete characterization of the phase diagram, as well as pinpointing the universality class of the criticality.
Nucleation transition and nucleus density scaling in surfactant-mediated epitaxy
NASA Astrophysics Data System (ADS)
Wang, Daimu; Ding, Zejun; Sun, Xia
2005-09-01
A model of submonolayer epitaxial growth mediated by a monolayer of surfactant is studied, where exchange of adatoms with their underneath surfactant atoms is reversible; i.e., an exchanged adatom can reexchange with the lifted surfactant atom to return to the top of the surfactant layer when the substrate temperature is high enough. A rate equation analysis shows that island nucleation governed by the reexchanging-controlled surface diffusion obeys a scaling law, which connects the nucleation density with the rates of the deposition, surface diffusion, exchange, and reexchange process. Our model system reveals distinct nucleation transitions due to the activated exchange and reexchange, and the nucleation density as a function of temperature exhibits a characteristic N shape with a minimum and a maximum, which define the transition temperatures. The analytical results are confirmed by comparison with kinetic Monte Carlo simulations.
Steam Reforming on Transition-metal Carbides from Density-functional Theory
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.
Density-functional Monte-Carlo simulation of CuZn order-disorder transition
Khan, Suffian N.; Eisenbach, Markus
2016-01-25
We perform a Wang-Landau Monte Carlo simulation of a Cu_{0.5}Zn_{0.5} 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 of internal energy.
Density-functional Monte-Carlo simulation of CuZn order-disorder transition
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
Densities and mass motions in transition-zone plasmas in solar flares observed from Skylab
NASA Technical Reports Server (NTRS)
Cheng, C.-C.
1980-01-01
The electron densities and bulk motions in the transition-zone plasma of a solar flare are investigated by an analysis of EUV emission line spectra taken on Skylab. Spectra of three flares were obtained with the NRL normal incidence grating slit spectrograph in the ranges 1100-1940 and 1940-3940 A. The line ratios of transition-zone Si III lines and the intensity of the forbidden O IV 1401-A lines during flare maximum indicate electron densities on the order of 10 to the 12th/cu cm, decreasing by a factor of 2 to 3 in the flare decay phase. Line broadening of the transition-zone ions such as Si III, O IV, C IV and N V is noted, and the observed asymmetrical N V line profiles are approximated by a bi-Gaussian model of a stationary and a moving plasma component with a bulk velocity of 12 to 70 km/sec. Turbulent velocities of from 45 to 85 km/sec and from 20 to 40 km/sec are also indicated for the moving and stationary components of the transition-zone plasma, respectively.
CO adsorption on transition metal clusters: Trends from density functional theory
NASA Astrophysics Data System (ADS)
Zeinalipour-Yazdi, Constantinos D.; Cooksy, Andrew L.; Efstathiou, Angelos M.
2008-05-01
This work reports for the first time the trends for carbon monoxide (CO) chemisorption on transition metal clusters present in supported metal catalysts. In particular, the energetic, structural and infrared adsorption characteristics of linearly (atop) CO adsorbed on transition metal nano-clusters of less than 10 Å in size were explored. Spin-unrestricted density functional theory (DFT) calculations were employed to explore the trends of CO adsorption energy (AM-CO) and C-O vibrational frequency (νCO) for clusters composed of Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt and Au. The effects of the transition metal electronic structure onto the adsorption energy of CO and the vibrational stretching frequency of C-O, and how these chemical parameters can be correlated to the catalytic activity of transition supported metal catalysts that involve the adsorption, surface diffusion, and C-O bond dissociation elementary steps in heterogeneous catalytic surface reactions, are discussed. Our findings show that an increase of the electronic d-shell occupancy and the principal quantum number (n) in transition metals causes an increase in the vibrational stretching frequency of the C-O bond. This trend is inconsistent with the classical Blyholder model for the metal-carbonyl bond.
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.
Metal-insulator transition in disordered systems from the one-body density matrix
NASA Astrophysics Data System (ADS)
Olsen, Thomas; Resta, Raffaele; Souza, Ivo
2017-01-01
The insulating state of matter can be probed by means of a ground state geometrical marker, which is closely related to the modern theory of polarization (based on a Berry phase). In the present work we show that this marker can be applied to determine the metal-insulator transition in disordered systems. In particular, for noninteracting systems the geometrical marker can be obtained from the configurational average of the norm-squared one-body density matrix, which can be calculated within open as well as periodic boundary conditions. This is in sharp contrast to a classification based on the static conductivity, which is only sensible within periodic boundary conditions. We exemplify the method by considering a simple lattice model, known to have a metal-insulator transition as a function of the disorder strength, and demonstrate that the transition point can be obtained accurately from the one-body density matrix. The approach has a general ab initio formulation and could in principle be applied to realistic disordered materials by standard electronic structure methods.
Autschbach, Jochen; Jorge, Francisco E; Ziegler, Tom
2003-05-05
Time-dependent density functional theory (TD-DFT) has for the first time been applied to the computation of circular dichroism (CD) spectra of transition metal complexes, and a detailed comparison with experimental spectra has been made. Absorption spectra are also reported. Various Co(III) complexes as well as [Rh(en)(3)](3+) are studied in this work. The resulting simulated CD spectra are generally in good agreement with experimental spectra after corrections for systematic errors in a few of the lowest excitation energies are applied. This allows for an interpretation and assignment of the spectra for the whole experimentally accessible energy range (UV/vis). Solvent effects on the excitations are estimated via inclusion of a continuum solvent model. This significantly improves the computed excitation energies for charge-transfer bands for complexes of charge +3, but has only a small effect on those for neutral or singly charged complexes. The energies of the weak d-to-d transitions of the Co complexes are systematically overestimated due to deficiencies of the density functionals. These errors are much smaller for the 4d metal complex. Taking these systematic errors and the effect of a solvent into consideration, TD-DFT computations are demonstrated to be a reliable tool in order to assist with the assignment and interpretation of CD spectra of chiral transition metal complexes.
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.
Telloni, D.; Antonucci, E.; Bruno, R.; D'Amicis, R.; Carbone, V.
2009-11-20
This paper investigates the evolution of the plasma density fluctuations of the fast and slow solar wind from the solar corona into the interplanetary space. The study is performed by comparing the low-frequency spectra and the phase correlation of the proton density oscillations, measured in the inner heliosphere with the Helios 2 in situ instrumentation, with those due to the large-scale density perturbations observed with UVCS/SOHO in the outer corona. We find that the characteristics of density fluctuations of the fast solar wind are maintained in the transition from the outer corona to the inner heliosphere, thus suggesting a coronal imprint for the heliospheric large-scale 1/f {sup 2} noise spectrum. In contrast, a quick dynamical evolution is observed in the slow wind, which, starting from large-scale fluctuations with strong phase correlations in the outer corona, gives rise to a Kolmogorov-like spectrum and an accumulation of density structures at small scales at 0.3 AU. This can be explained in the framework of nearly incompressible turbulence.
Kang, Joohoon; Seo, Jung-Woo T; Alducin, Diego; Ponce, Arturo; Yacaman, Miguel Jose; Hersam, Mark C
2014-11-13
Two-dimensional transition metal dichalcogenides have emerged as leading successors to graphene due to their diverse properties, which depend sensitively on sample thickness. Although solution-based exfoliation methods hold promise for scalable production of these materials, existing techniques introduce irreversible structural defects and/or lack sufficient control over the sample thickness. In contrast, previous work on carbon nanotubes and graphene has shown that isopycnic density gradient ultracentrifugation can produce structurally and electronically monodisperse nanomaterial populations. However, this approach cannot be directly applied to transition metal dichalcogenides due to their high intrinsic buoyant densities when encapsulated with ionic small molecule surfactants. Here, we overcome this limitation and thus demonstrate thickness sorting of pristine molybdenum disulfide (MoS2) by employing a block copolymer dispersant composed of a central hydrophobic unit flanked by hydrophilic chains that effectively reduces the overall buoyant density in aqueous solution. The resulting solution-processed monolayer MoS2 samples exhibit strong photoluminescence without further chemical treatment.
Charge-Density Wave Driven Phase Transitions in Single-Layer MoS2
NASA Astrophysics Data System (ADS)
Zhuang, Houlong L.; Johannes, Michelle D.; Hennig, Richard G.
2014-03-01
Phase transitions in single-layer MoS2 are frequently observed in experiments. We reveal that charge doping can induce the phase transition of single-layer MoS2 from the 2 H to the 1 T structure. Further, the 1 T structure undergoes a second phase transition due to the occurrence of a charge-density wave (CDW). By comparing the energies of several possible resulting CDW structures, we find that the √{ 3} a × a orthorhombic structure is the most stable one, consistent with experimental observations. Moreover, we discover that the band structure of the √{ 3} a × a structure possesses a Dirac cone, which is split by spin-orbit interactions into a bandgap of 50 meV. We show that the underlying CDW transition mechanism is not electronic, but can be controlled by charge doping nonetheless. Finally, we calculate the interface energy and band offsets of a lateral heterostructure formed by the 2 H and √{ 3} a × a structures.
Observation and modeling of deflagration-to-detonation transition (DDT) in low-density HMX
NASA Astrophysics Data System (ADS)
Tringe, Joseph W.; Vandersall, Kevin S.; Reaugh, John E.; Levie, Harold W.; Henson, Bryan F.; Smilowitz, Laura B.; Parker, Gary R.
2017-01-01
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 by the motion of small steel spheres pre-emplaced throughout the length of explosive. High-speed imaging along the explosive cylinder length provides a more 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.
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.
Possibility of charge density wave transition in a SrPt2Sb2 superconductor
NASA Astrophysics Data System (ADS)
Ibuka, Soshi; Imai, Motoharu
2016-04-01
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.
Kepler’s Low-Mass, Low Density Planets Characterized via Transit Timing
NASA Astrophysics Data System (ADS)
Jontof-Hutter, Daniel; Ford, Eric B.; Lissauer, Jack; Rowe, Jason; Fabrycky, Daniel
2015-08-01
The Kepler mission has revealed an abundance of planets in a regime of mass and size that is absent from the Solar System. This includes systems of high multiplicity within 1 AU, where low-mass volatile-rich planets have been observed in compact orbital configurations, as have smaller, rocky planets. The existing sample of characterized planets on the mass-radius diagram shows no abrupt transition from rocky planets to those that must be volatile-rich, but characteristic trends are beginning to emerge. More precise characterizations of planets by mass, radius, and incident flux are revealing fundamental properties of a common class of exoplanets.There is a small sample of low mass exoplanets with known masses and radii, whose radii are known from transit depths, and whose masses are determined from radial velocity spectroscopy (RV). In the super-Earth mass range, detectability limits this sample to planets that have short orbital periods, and high incident fluxes.In the absence of mass determinations via RV observations, transit timing variations (TTVs) offer a chance to probe perturbations between planets that pass close to one another or are near resonance, and hence dynamical fits to observed transit times can be used to measure planetary masses and orbital parameters. Such modeling with Kepler data probes planetary masses over orbital periods ranging from ~5-200 days, complementing the sample of RV detections, but also with some overlap.In addition, dynamical fits to observed TTVs can tightly constrain the orbital eccentricity vectors in select cases, which can, alongside the transit light curve, tightly constrain the density and radius of the host star, and hence reduce the uncertainty on planetary radius.TTV studies have revealed a class of low-mass, low-density objects with a substantial mass fraction in the form of a voluminous H-rich atmosphere. We will present new precise planetary mass characterizations from TTVs. We find that super-Earth mass planets
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.
Density-functional theory for fluid-solid and solid-solid phase transitions
NASA Astrophysics Data System (ADS)
Bharadwaj, Atul S.; Singh, Yashwant
2017-03-01
We develop a theory to describe solid-solid phase transitions. The density functional formalism of classical statistical mechanics is used to find an exact expression for the difference in the grand thermodynamic potentials of the two coexisting phases. The expression involves both the symmetry conserving and the symmetry broken parts of the direct pair correlation function. The theory is used to calculate phase diagram of systems of soft spheres interacting via inverse power potentials u (r ) =ɛ "close="1 /n )">σ /r n , where parameter n measures softness of the potential. We find that for 1 /n ≥0.154 the body-centred-cubic (bcc) structure is preferred. The bcc structure transforms into the fcc structure upon increasing the density. The calculated phase diagram is in good agreement with the one found from molecular simulations.
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).
Sang, Xiahan; Kulovits, Andreas; Wang, Guofeng; Wiezorek, Jörg
2013-02-28
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. Twenty-three low-order Fg were measured for the transition metals Cr, Fe, Co, Ni, and Cu, and the transition metal based intermetallic phases γ-TiAl, β-NiAl, and γ1-FePd using a multi-beam off-zone axis QCBED method and then compared with Fg calculated by ab initio DFT using the local density approximation (LDA) and LDA + U, and different generalized gradient approximations (GGA) functionals. Different functionals perform very differently for different materials and crystal structures regarding prediction of low-order Fg. All the GGA functionals tested in the paper except for EV93 achieve good overall agreement with the experimentally determined low-order Fg for BCC Cr and Fe, while EV93 performs the best for FCC Ni and Cu. The LDA and GGA functional fail to predict accurately the low-order Fg for β-NiAl and γ1-FePd. The LDA + U approach, through tuning of U, can achieve excellent matches with the experimentally measured Fg for all the metallic systems investigated in this paper. The use of experimentally accessible low order Fg as an additional set of metrics in approaches of validation of DFT calculations is discussed and has potential to assist in and to stimulate development of improved functionals.
NASA Astrophysics Data System (ADS)
Sang, Xiahan; Kulovits, Andreas; Wang, Guofeng; Wiezorek, Jörg
2013-02-01
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. Twenty-three low-order Fg were measured for the transition metals Cr, Fe, Co, Ni, and Cu, and the transition metal based intermetallic phases γ-TiAl, β-NiAl, and γ1-FePd using a multi-beam off-zone axis QCBED method and then compared with Fg calculated by ab initio DFT using the local density approximation (LDA) and LDA + U, and different generalized gradient approximations (GGA) functionals. Different functionals perform very differently for different materials and crystal structures regarding prediction of low-order Fg. All the GGA functionals tested in the paper except for EV93 achieve good overall agreement with the experimentally determined low-order Fg for BCC Cr and Fe, while EV93 performs the best for FCC Ni and Cu. The LDA and GGA functional fail to predict accurately the low-order Fg for β-NiAl and γ1-FePd. The LDA + U approach, through tuning of U, can achieve excellent matches with the experimentally measured Fg for all the metallic systems investigated in this paper. The use of experimentally accessible low order Fg as an additional set of metrics in approaches of validation of DFT calculations is discussed and has potential to assist in and to stimulate development of improved functionals.
Gazzadi, Gian Carlo; Frabboni, Stefano
2015-01-01
Suspended nanowires (SNWs) have been deposited from Co-carbonyl precursor (Co2(CO)8) by focused electron beam induced deposition (FEBID). The SNWs dimensions are about 30-50 nm in diameter and 600-850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC) and hexagonal close-packed (HCP) Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM) analysis and by energy-dispersive X-ray (EDX) spectroscopy, respectively. Current (I)-voltage (V) measurements with current densities up to 10(7) A/cm(2) determine different structural transitions in the SNWs, depending on the I-V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 10(7) A/cm(2). The role played by resistive heating and electromigration in these transitions is discussed.
[Validity of PSA density of the transition zone in the diagnosis of prostate cancer].
Anastasi, G; Magno, C; Carmignani, A; Inferrera, A; Petrelli, A; Broccio, G
2000-12-01
One hundred four patients (mean age 70.6 years) with prostatic specific antigen (PSA) values between 4 and 10 ng/ml (average 7.9 ng/ml), and with no suspects for neoplasia by digital rectal examination (DRE) and transrectal ultrasound (TRUS) were studied. In all patients PSA density for the entire prostate (PSAD) and PSA density for the transition zone (PSAT) were calculated. TRUS was performed using a 5 MHz probe. Prostate and transition zone volumes were obtained by ellipsoid formula. Aim of the study was to evaluate the PSAT predictivity for prostate cancer compared to the PSAD. Sixteen out of 104 patients (15.4%) had histologically confirmed prostate cancer, and 88 (84.6%) had benign prostatic hyperplasia. When cut-off for PSAD was 0.15 ng/ml/cc, specificity and sensitivity were respectively 75% and 68% with positive and negative predictive values of 54% and 17%; when cut-off for PSAT was 0.34% ng/ml/cc, sensitivity and specificity were respectively 100% and 68% with positive and negative predictive values of 60% and 18%. Our results, according to the literature data, suggest that PSAT seems to have a higher predictivity for prostate cancer than PSAD, providing an optimization for the employ of prostatic biopsy, especially for those patients with PSA values between 4 and 10 ng/ml.
NASA Astrophysics Data System (ADS)
Watson, R. E.; Fernando, G. W.; Weinert, M.; Wang, Y. J.; Davenport, J. W.
1991-04-01
The accuracy of the local-density (LDA) or local-spin-density (LSDA) approximations when applied to transition metals is of great concern. Estimates of the cohesive energy compare the total energy of the solid with that of the free atom. This involves chosing the reference state of the free atom which, as a rule, will not be the free atom's ground state in LDA or LSDA. Comparing one reference state versus another, e.g., the dn-1s vs dn-2s2 for a transition metal, corresponds to calculating an s-d promotion energy Δ, which may be compared with experiment. Gunnarsson and Jones (GJ) [Phys. Rev. B 31, 7588 (1985)] found for the 3d row that the calculated Δ displayed systematic errors which they attributed to a difference in error within the LSDA in the treatment of the coupling of the outer-core electrons with the d versus non-d valence electrons. This study has been extended to relativistic calculations for the 3d, 4d, and 5d rows and for other promotions. The situation is more complicated than suggested by GJ, and its implications for cohesive energy estimates will be discussed.
Gas density drops inside dust cavities of transitional disks around young stars observed with ALMA
NASA Astrophysics Data System (ADS)
van der Marel, N.; van Dishoeck, E. F.; Bruderer, S.; Pérez, L.; Isella, A.
2015-07-01
Context. Transitional disks with large dust cavities are important laboratories in which to study planet formation and disk evolution. Cold gas may still be present inside these cavities, but quantying this gas is challenging. The gas content is important for constraining the origin of the dust cavity. Aims: We use Atacama Large Millimeter/submillimeter Array (ALMA) observations of 12CO 6-5 and 690 GHz (Band 9) continuum of five well-studied transitional disks. In addition, we analyze previously published Band 7 observations of a disk in the 12CO 3-2 line and 345 GHz continuum. The observations are used to set constraints on the gas and dust surface density profiles, in particular, the drop δgas of the gas density inside the dust cavity. Methods: The physical-chemical modeling code DALI was used to simultaneously analyze the gas and dust images. We modeled SR21, HD 135344B, LkCa15, SR24S, and RX J1615-3255 (Band 9) and J1604-2130 (Band 7). The spectral energy distribution and continuum visibility curve constrain the dust surface density. Then we used the same model to calculate the 12CO emission, which we compared with the observations through spectra and intensity cuts. The amount of gas inside the cavity was quantified by varying the δgas parameter. Results: Model fits to the dust and gas indicate that gas is still present inside the dust cavity for all disks, but at a reduced level. The gas surface density drops inside the cavity by at least a factor 10, while the dust density drops by at least a factor 1000. Disk masses are comparable with previous estimates from the literature, cavity radii are found to be smaller than in the data obtained with the 345 GHz SubMillimeter Array. Conclusions: The derived gas surface density profiles suggest that the cavity was cleared by one or more companions in all cases, which trapped the millimeter-sized dust at the edge of the cavity. Appendix is available in electronic form at http://www.aanda.org
Andrews, Lester
2004-02-20
Metal hydrides are of considerable importance in chemical synthesis as intermediates in catalytic hydrogenation reactions. Transition metal atoms react with dihydrogen to produce metal dihydrides or dihydrogen complexes and these may be trapped in solid matrix samples for infrared spectroscopic study. The MH(2) or M(H(2)) molecules so formed react further to form higher MH(4), (H(2))MH(2), or M(H(2))(2), and MH(6), (H(2))(2)MH(2), or M(H(2))(3) hydrides or complexes depending on the metal. In this critical review these transition metal and dihydrogen reaction products are surveyed for Groups 3 though 12 and the contrasting behaviour in Groups 6 and 10 is discussed. Minimum energy structures and vibrational frequencies predicted by Density Functional Theory agree with the experimental results, strongly supporting the identification of novel binary transition metal hydride species, which the matrix-isolation method is well-suited to investigate. 104 references are cited.
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.
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.
NASA Astrophysics Data System (ADS)
Yang, Zhihui; Chen, Yihe; Yan, Bibo; Wang, Man; Wan, Yongquan; Liu, Hao; She, Lei; Li, Jiaomei
2017-04-01
The ion-number-density-dependent frequency offsets and broadening of the ground state hyperfine transition spectra of trapped 199Hg+ ions were measured as a function of the end-cap voltage of the quadrupole linear ion trap. The number density of trapped 199Hg+ ions in the quadrupole linear trap was controlled by the end-cap voltage. The fractional frequency stability of 199Hg+ hyperfine transition to the 1 mV end-cap voltage variation was preliminary estimated to be less than 1 ×10-16. The causes of the ion-number-density-dependent frequency shift and spectrum broadening were analyzed theoretically and explained.
HATS-8b: A Low-density Transiting Super-Neptune
NASA Astrophysics Data System (ADS)
Bayliss, D.; Hartman, J. D.; Bakos, G. Á.; Penev, K.; Zhou, G.; Brahm, R.; Rabus, M.; Jordán, A.; Mancini, L.; de Val-Borro, M.; Bhatti, W.; Espinoza, N.; Csubry, Z.; Howard, A. W.; Fulton, B. J.; Buchhave, L. A.; Henning, T.; Schmidt, B.; Ciceri, S.; Noyes, R. W.; Isaacson, H.; Marcy, G. W.; Suc, V.; Lázár, J.; Papp, I.; Sári, P.
2015-08-01
HATS-8b is a low density transiting super-Neptune discovered as part of the HATSouth project. The planet orbits its solar-like G-dwarf host (V = 14.03+/- 0.10, {T}{eff} = 5679+/- 50 K) with a period of 3.5839 days. HATS-8b is the third lowest-mass transiting exoplanet to be discovered from a wide-field ground-based search, and with a mass of 0.138+/- 0.019 {M}{{J}} it is approximately halfway between the masses of Neptune and Saturn. However, HATS-8b has a radius of {0.873}-0.075+0.123 {R}{{J}}, resulting in a bulk density of just 0.259+/- 0.091 {{g}} {{cm}}-3. The metallicity of the host star is super-solar ([{Fe}/{{H}}] = 0.210+/- 0.080), providing evidence against the idea that low-density exoplanets form from metal-poor environments. The low density and large radius of HATS-8b results in an atmospheric scale height of almost 1000 km, and in addition to this there is an excellent reference star of nearly equal magnitude at just 19″ separation in the sky. These factors make HATS-8b an exciting target for future atmospheric characterization studies, particularly for long-slit transmission spectroscopy. The HATSouth network is operated by a collaboration consisting of Princeton University (PU), the Max Planck Institute für Astronomie (MPIA), the Australian National University (ANU), and the Pontificia Universidad Católica de Chile (PUC). The station at Las Campanas Observatory (LCO) of the Carnegie Institute is operated by PU in conjunction with PUC, the station at the High Energy Spectroscopic Survey site is operated in conjunction with MPIA, and the station at Siding Spring Observatory is operated jointly with ANU. This paper includes data gathered with the 6.5 m Magellan Telescopes located in LCO, Chile. The work is based in part on observations made with the MPG 2.2 m Telescope and the ESO 3.6 m Telescope at the ESO Observatory in La Silla. This paper uses observations obtained using the facilities of the Las Cumbres Observatory Global Telescope.
On the problem of density diagnostics for the EUV spectrum of the solar transition zone
NASA Technical Reports Server (NTRS)
Doschek, G. A.; Feldman, U.
1977-01-01
Spectral-line ratios that may be used to determine the electron temperature and density in the solar transition zone and corona are identified. The problem of interpreting the intensity ratios of C III lines observed in Skylab EUV limb spectra is considered. It is shown that the intensity distribution with height above the solar limb of the 1176-A C III lines is different from that of the 1909-A C III lines in the Skylab spectra, suggesting that model atmospheres must be folded into the C III calculations for proper interpretation of the data. Possible reasons for the differences in the intensity distributions and widths of the 1176-A and 1909-A lines are discussed along with an application to the analogous lines of Si III.
Optical study of the multiple charge-density-wave transitions in ErTe3
NASA Astrophysics Data System (ADS)
Hu, B. F.; Cheng, B.; Yuan, R. H.; Dong, T.; Fang, A. F.; Guo, W. T.; Chen, Z. G.; Zheng, P.; Shi, Y. G.; Wang, N. L.
2011-10-01
We present an optical spectroscopy study on singe crystalline ErTe3, a rare-earth-element tritelluride, which experiences two successive charge-density wave (CDW) transitions at Tc1=267 K and Tc2=150 K. Two corresponding gap features, centered at 2770 cm-1 (˜343 meV) and 890 cm-1 (˜110 meV), respectively, are clearly seen in ordered state. A pronounced Drude component, which exists at all measurement temperatures, demonstrates the partial gap character of both CDW orders. About half of the unmodulated Fermi surface (FS) remains in the CDW state at the lowest measurement temperature. The study also indicates that fluctuation effect may be still prominent in this two-dimensional material.
NASA Astrophysics Data System (ADS)
Hu, Ching-Han; Chong, Delano P.
1996-11-01
Our recent procedure of the unrestricted generalized transition state (uGTS) model for density functional calculations of core-electron binding energies has been applied to seven carbonyl and nitrosyl inorganic complexes: Fe(CO) 5, Ni(CO) 4, Mn(CO) 4NO, Co(CO) 3NO, Fe(CO) 2(NO) 2, Mn(NO) 3CO and Cr(NO) 4. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). The cc-pVTZ basis set was used for the calculation of neutral molecules, while for the partial cation created in the uGTS approach we scaled the cc-pVTZ basis set using a procedure based on Clementi and Raimondi's rules for atomic screening. The average absolute deviation of the calculated core-electron binding energy from experiment is 0.28 eV.
New Density Functional Approach for Solid-Liquid-Vapor Transitions in Pure Materials
NASA Astrophysics Data System (ADS)
Kocher, Gabriel; Provatas, Nikolas
2015-04-01
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.
Investigation of mean flow and turbulence for a variable-density jet near transition
NASA Astrophysics Data System (ADS)
Solovitz, Stephen; Mastin, Larry; Viggiano, Bianca; Dib, Tamara; Ali, Nasim; Cal, Raul; Volcanic Plume Research Team Collaboration
2016-11-01
Plumes can vary widely in size and speed in geophysical systems, with Reynolds numbers (Re) extending from thousands to billions. Concurrently, their densities also have significant deviations, resulting in Richardson numbers (Ri) from negligible levels to near one. To investigate a range of these flow conditions more closely, a laboratory-scale experiment considered helium jets exhausting into air. The tests considered Re from 1500 to 10000 and Ri magnitudes near 0.001, which encompasses a series of jet conditions near the exit, including laminar, transitioning, and turbulent flow. Using particle image velocimetry (PIV), instantaneous velocity fields were acquired, and these were used to determine the mean velocity, entrainment, and turbulent statistics. The laminar jet showed very little development or entrainment, with only minor fluctuations. Turbulent jets had rapid flow development, nearing fully-developed conditions earlier than similar non-buoyant jets. For the transitioning jet, the entrainment and turbulent stresses were significantly larger than even the fully turbulent jet, with axial normal stresses more than doubled. Examining the instantaneous flow fields, these increases coincided with large, non-axisymmetric eddies in the shear layer. Supported by NSF Grant #: EAR-1346580.
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.
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.
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
Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry.
Laury, Marie L; Wilson, Angela K
2013-09-10
The performances of 22 density functionals, including generalized gradient approximation (GGA), hybrid GGAs, hybrid-meta GGAs, and range-separated and double hybrid functionals, in combination with the correlation consistent basis sets and effective core potentials, have been gauged for the prediction of gas phase enthalpies of formation for the TM-4d set, which contains 30 second row transition metal-containing molecules. The enthalpies of formation determined by the 22 density functionals were compared to those generated via the relativistic pseudopotential correlation consistent Composite Approach (rp-ccCA), which has a goal of reproducing energies akin to those from CCSD(T,FC1)-DK/aug-cc-pCV∞Z-DK calculations. B3LYP/cc-pVTZ-PP optimized geometries were used in this study, though structures determined by other functionals also were examined. Of the functionals employed, the double hybrid functionals, B2GP-PLYP and mPW2-PLYP, yielded the best overall results with mean absolute deviations (MADs) from experimental enthalpies of formation of 4.25 and 5.19 kcal mol(-1), respectively. The GGA functionals BP86 and PBEPBE resulted in deviations from experiment of nearly 100 kcal mol(-1) for molecules such as molybdenum carbonyls. The ωB97X-D functional, which includes the separation of exchange energy into long-range and short-range contributions and includes a dispersion correction, resulted in an MAD of 6.52 kcal mol(-1).
Densities and eccentricities of 139 Kepler planets from transit time variations
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.
Densities and Eccentricities of 139 Kepler Planets from Transit Time Variations
NASA Astrophysics Data System (ADS)
Hadden, Sam; Lithwick, Yoram
2014-05-01
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^{+0.005}_{-0.004}, and planets smaller than 2.5 R ⊕ are around twice as eccentric as those bigger than 2.5 R ⊕. We also find a best-fit density-radius relationship ρ ≈ 3 g cm-3 × (R/3 R ⊕)-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 ⊕ are less dense than water, implying that their radii are largely set by a massive hydrogen atmosphere.
NASA Astrophysics Data System (ADS)
Giovambattista, Nicolas; Sciortino, Francesco; Starr, Francis W.; Poole, Peter H.
2016-12-01
The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.
Giovambattista, Nicolas; Sciortino, Francesco; Starr, Francis W; Poole, Peter H
2016-12-14
The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.
NASA Astrophysics Data System (ADS)
Kota, V. K. B.; Majumdar, D.
1995-12-01
In statistical spectroscopy, it was shown by French et al. (Ann. Phys., N.Y. 181, 235 (1988)) that the bivariate strength densities take a convolution form with the non interacting particle (NIP) strength density being convoluted with a spreading bivariate Gaussian due to interactions. Leaving aside the question of determining the parameters of the spreading bivariate Gaussian, one needs good methods for constructing the NIP bivariate strength densities I {O/ h }( E,E') ( h is a one-body hamiltonian and O is a transition operator) in large shell model spaces. A formalism for constructing I {O/ h } is developed for one-body transition operators by using spherical orbits and spherical configurations. For rapid construction and also for applying the statistical theory in large shell model spaces I {O/ h } is decomposed into partial densities defined by unitary orbit configurations (unitary orbit is a set of spherical orbits). Trace propagation formulas for the bivariate moments M rs with r+s ≤2 of the partial NIP strength densities, which will determine the Gaussian representation, are derived. In a large space numerical example with Gamow-Teller β - transition operator, the superposition of unitary orbit partial bivariate Gaussian densities is shown to give a good representation of the exact NIP strength densities. Trace propagation formulas for M rs with r+<—4 are also derived in m-particle scalar spaces which are useful for many purposes.
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.
High-density amorphous ice: Molecular dynamics simulations of the glass transition at 0.3 GPa.
Seidl, M; Loerting, T; Zifferer, G
2009-09-21
Based on several force fields (COMPASS, modified TIP3P and SPC/E) high-density amorphous ice is simulated by use of isothermal-isobaric molecular dynamics at a pressure of p approximately 0.3 GPa in the temperature range from 70 to 300 K. Starting at low temperature a large number of heating/cooling cycles are performed and several characteristic properties (density, total energy, and mobility) are traced as functions of temperature. While the first cycles are showing irreversible structural relaxation effects data points from further cycles are reproducible and give clear evidence for the existence of a glass-to-liquid transition. Although, the observed transition temperatures T(g) are dependent on the actual force field used and slightly dependent on the method adopted the results indicate that high-density amorphous ices may indeed be low-temperature structural proxies of ultraviscous high-density liquids.
Löw, Florian; Amann-Winkel, Katrin; Loerting, Thomas; Fujara, Franz; Geil, Burkhard
2013-06-21
The postulated glass-liquid transition of low density amorphous ice (LDA) is investigated with deuteron NMR stimulated echo experiments. Such experiments give access to ultra-slow reorientations of water molecules on time scales expected for structural relaxation of glass formers close to the glass-liquid transition temperature. An involved data analysis is necessary to account for signal contributions originating from a gradual crystallization to cubic ice. Even if some ambiguities remain, our findings support the view that pressure amorphized LDA ices are of glassy nature and undergo a glass-liquid transition before crystallization.
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
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.
Liu, Kai; Cheng, Chun; Cheng, Zhenting; Wang, Kevin; Ramesh, Ramamoorthy; Wu, Junqiao
2012-12-12
Various mechanisms are currently exploited to transduce a wide range of stimulating sources into mechanical motion. At the microscale, simultaneously high amplitude, high work output, and high speed in actuation are hindered by limitations of these actuation mechanisms. Here we demonstrate a set of microactuators fabricated by a simple microfabrication process, showing simultaneously high performance by these metrics, operated on the structural phase transition in vanadium dioxide responding to diverse stimuli of heat, electric current, and light. In both ambient and aqueous conditions, the actuators bend with exceedingly high displacement-to-length ratios up to 1 in the sub-100 μm length scale, work densities over 0.63 J/cm(3), and at frequencies up to 6 kHz. The functionalities of actuation can be further enriched with integrated designs of planar as well as three-dimensional geometries. Combining the superior performance, high durability, diversity in responsive stimuli, versatile working environments, and microscale manufacturability, these actuators offer potential applications in microelectromechanical systems, microfluidics, robotics, drug delivery, and artificial muscles.
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.
Quantum critical properties of a metallic spin-density-wave transition
NASA Astrophysics Data System (ADS)
Gerlach, Max H.; Schattner, Yoni; Berg, Erez; Trebst, Simon
2017-01-01
We report on numerically exact determinantal quantum Monte Carlo simulations of the onset of spin-density-wave (SDW) order in itinerant electron systems captured by a sign-problem-free two-dimensional lattice model. Extensive measurements of the SDW correlations in the vicinity of the phase transition reveal that the critical dynamics of the bosonic order parameter are well described by a dynamical critical exponent z =2 , consistent with Hertz-Millis theory, but are found to follow a finite-temperature dependence that does not fit the predicted behavior of the same theory. The presence of critical SDW fluctuations is found to have a strong impact on the fermionic quasiparticles, giving rise to a dome-shaped superconducting phase near the quantum critical point. In the superconducting state we find a gap function that has an opposite sign between the two bands of the model and is nearly constant along the Fermi surface of each band. Above the superconducting Tc, our numerical simulations reveal a nearly temperature and frequency independent self-energy causing a strong suppression of the low-energy quasiparticle weight in the vicinity of the hot spots on the Fermi surface. This indicates a clear breakdown of Fermi liquid theory around these points.
Phase transitions to dipolar clusters and charge density waves in high Tc superconductors
NASA Astrophysics Data System (ADS)
Saarela, M.; Kusmartsev, F. V.
2017-02-01
We show that doping of hole charge carriers leads to formation of electric dipolar clusters in cuprates. They are created by many-body interactions between the dopant ion outside and holes inside the CuO planes. Because of the two-fold degeneracy holes in the CuO plane cluster into four-particles resonance valence bond plaquettes bound with dopant ions. Such dipoles may order into charge-density waves (CDW) or stripes or form a disordered state depending on doping and temperature. The lowest energy of the ordered system corresponds to a local anti-ferroelectric ordering. The mobility of individual disordered dipoles is very low at low temperatures and they prefer first to bind into dipole-dipole pairs. Electromagnetic radiation interacts strongly with electric dipoles and when the sample is subjected to it the mobility changes significantly. This leads to a fractal growth of dipolar clusters. The existence of electric dipoles and CDW induce two phase transitions with increasing temperature, melting of the ordered state and disappearance of the dipolar state. Ferroelectricity at low doping is a natural consequence of such dipole moments. We develop a theory based on two-level systems and dipole-dipole interaction to explain the behavior of the polarization as a function of temperature and electric field.
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
NASA Astrophysics Data System (ADS)
Furche, Filipp; Perdew, John P.
2006-01-01
We investigate the performance of contemporary semilocal and hybrid density functionals for bond energetics, structures, dipole moments, and harmonic frequencies of 3d transition-metal (TM) compounds by comparison with gas-phase experiments. Special attention is given to the nonempirical metageneralized gradient approximation (meta-GGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) [Phys. Rev. Lett. 91, 146401 (2003)], which has been implemented in TURBOMOLE for the present work. Trends and error patterns for classes of homologous compounds are analyzed, including dimers, monohydrides, mononitrides, monoxides, monofluorides, polyatomic oxides and halogenides, carbonyls, and complexes with organic π ligands such as benzene and cyclopentadienyl. Weakly bound systems such as Ca2, Mn2, and Zn2 are discussed. We propose a reference set of reaction energies for benchmark purposes. Our all-electron results with quadruple zeta valence basis sets validate semilocal density-functional theory as the workhorse of computational TM chemistry. Typical errors in bond energies are substantially larger than in (organic) main group chemistry, however. The Becke-Perdew'86 [Phys. Rev. A 38, 3098 (1988); Phys. Rev. B 33, 8822 (1986)] GGA and the TPSS meta-GGA have the best price/performance ratio, while the TPSS hybrid functional achieves a slightly lower mean absolute error in bond energies. The popular Becke three-parameter hybrid B3LYP underbinds significantly and tends to overestimate bond distances; we give a possible explanation for this. We further show that hybrid mixing does not reduce the width of the error distribution on our reference set. The error of a functional for the s-d transfer energy of a TM atom does not predict its error for TM bond energies and bond lengths. For semilocal functionals, self-interaction error in one- and three-electron bonds appears to be a major source of error in TM reaction energies. Nevertheless, TPSS predicts the correct ground
Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions
NASA Astrophysics Data System (ADS)
Lin, Jung-Fu; Tse, John S.; Alp, Esen E.; Zhao, Jiyong; Lerche, Michael; Sturhahn, Wolfgang; Xiao, Yuming; Chow, Paul
2011-08-01
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.
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.
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.
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
Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides
NASA Astrophysics Data System (ADS)
Coleman, R. V.; Giambattista, B.; Hansma, P. K.; Johnson, A.; McNairy, W. W.; Slough, C. G.
1988-11-01
We have used scanning tunnelling microscopes (STMs) operating at liquid helium and liquid nitrogen temperatures to image the charge-density waves (CDWs) in transition metal chalcogenides. The layer structure dichalcogenides TaSe2, TaS2, NbSe2, VSe2, TiSe2 and TiS2 have been studied including representative polytype phases such as 1T, 2H and 4Hb. Experimental results are presented for the complete range of CDW amplitudes and structures observed in these materials. In most cases both the CDW and the surface atomic structure have been simultaneously imaged. Results on the trichalcogenide NbSe3 are also included.The formation of the CDW along with the associated periodic lattice distortion gaps the Fermi surface (FS) and modifies the local density-of-states (LDOS) detected by the tunnelling process. The tunnelling microscopes have been operated mostly in the constant current mode which maps the LDOS at the position of the tunnelling tip. The relative amplitudes and profiles of the CDW superlattice and the atomic lattice have been measured and confirm on an atomic scale the CDW structures predicted by X-ray, electron and neutron diffraction. The absolute STM deflections are larger than expected for the CDW induced modifications of the LDOS above the surface and possible enhancement mechanisms are reviewed.In the 2H trigonal prismatic coordination phases the CDWs involve a relatively small charge transfer and the atomic structure dominates the STM images. In the 1T octahedral coordination phases the charge transfer is large and the CDW structure dominates the STM image with an anomalously large enhancement of the STM profile. Systematic comparison of the STM profiles with band structure and FS information is included.In the case of the 4Hb mixed coordination phases at the lowest temperatures two nearly independent CDWs form in alternate sandwiches. STM studies on 4Hb crystals with both octahedral and trigonal prismatic surface sandwiches have been carried out. The STM
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.
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.
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.
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.
A closely packed system of low-mass, low-density planets transiting Kepler-11.
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
2011-02-03
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.
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.
NASA Astrophysics Data System (ADS)
Zhao, Yan; Truhlar, Donald G.
2006-11-01
We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit and to have good performance for both main-group chemistry and transition metal chemistry. The M06-L functional and 14 other functionals have been comparatively assessed against 22 energetic databases. Among the tested functionals, which include the popular B3LYP, BLYP, and BP86 functionals as well as our previous M05 functional, the M06-L functional gives the best overall performance for a combination of main-group thermochemistry, thermochemical kinetics, and organometallic, inorganometallic, biological, and noncovalent interactions. It also does very well for predicting geometries and vibrational frequencies. Because of the computational advantages of local functionals, the present functional should be very useful for many applications in chemistry, especially for simulations on moderate-sized and large systems and when long time scales must be addressed.
The Electron Density in Explosive Transition Region Events Observed by IRIS
NASA Astrophysics Data System (ADS)
Doschek, G. A.; Warren, H. P.; Young, P. R.
2016-11-01
We discuss the intensity ratio of the O iv line at 1401.16 Å to the Si iv line at 1402.77 Å in Interface Region Imaging Spectrograph (IRIS) spectra. This intensity ratio is important if it can be used to measure high electron densities that cannot be measured using line intensity ratios of two different O iv lines from the multiplet within the IRIS wavelength range. Our discussion is in terms of considerably earlier observations made from the Skylab manned space station and other spectrometers on orbiting spacecraft. The earlier data on the O iv and Si iv ratio and other intersystem line ratios not available to IRIS are complementary to IRIS data. In this paper, we adopt a simple interpretation based on electron density. We adopt a set of assumptions and calculate the electron density as a function of velocity in the Si iv line profiles of two explosive events. At zero velocity the densities are about 2-3 × 1011 cm-3, and near 200 km s-1 outflow speed the densities are about 1012 cm-3. The densities increase with outflow speed up to about 150 km s-1 after which they level off. Because of the difference in the temperature of formation of the two lines and other possible effects such as non-ionization equilibrium, these density measurements do not have the precision that would be available if there were some additional lines near the formation temperature of O iv.
Density changes of bismuth and alkaline metals at the transition to the liquid state
NASA Astrophysics Data System (ADS)
Stankus, S. V.; Abdullaev, R. N.; Khairulin, R. A.
2016-11-01
Relative density changes δρ f of sodium, potassium, rubidium, and bismuth on melting-crystallization were studied using monochromatic gamma-ray attenuation technique. The measurement error of density changes was 0.1-0.12 %. A comparison of the obtained results with the known literature data was carried out, and the values of δρ f recommended as reference data were determined.
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.
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.
Su, Wenjuan; Zhao, Kongshuang; Wei, Jingjing; Ngai, To
2014-11-21
Dielectric relaxation behaviors of three types of thermally sensitive poly(N-isopropylacrylamide) (PNIPAM) microgels with different cross-linking density distributions were investigated in a frequency range from 40 Hz to 110 MHz at temperatures from 15 °C to 55 °C. After eliminating the electrode polarization at low frequency, two remarkable relaxations were observed, one in the kHz frequency range and the other in the MHz range. The low-frequency relaxation is attributed to the counterion polarization in the whole measuring temperature range, while the relaxation at high-frequency is probably dominated by different polarization mechanisms depending on below or above the volume phase transition temperature (VPTT): it is considered as micro-Brownian motion of side groups of PNIPAM when T < VPTT and interfacial polarization when T > VPTT. The temperature dependence of the dielectric parameters for both the relaxations presents an abrupt change around 32.5 °C, indicating the occurrence of phase transition. Based on the analysis and discussion about the micro-Brownian motion of the side groups, a possible microstructure for the microgels before and after the collapse of PNIPAM was suggested. A dielectric model to describe the collapsing microgel suspension was proposed, from which the electrical and structural parameters of the suspension were calculated. The information on the internal structure and hydration dynamic behavior of microgels was obtained by using the thermodynamic parameters which were calculated based on the Eyring equation. Our results reveal that the spatial distribution of the cross-linking density distribution has almost no effect on the volume phase transition temperature, but markedly affects the swelling capacity of PNIPAM microgels at low temperatures.
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.
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.
Wang, Ying; Feng, Chenglian; Liu, Yuedan; Zhao, Yujie; Li, Huixian; Zhao, Tianhui; Guo, Wenjing
2017-02-01
Transition metals in the fourth period of the periodic table of the elements are widely widespread in aquatic environments. They could often occur at certain concentrations to cause adverse effects on aquatic life and human health. Generally, parametric models are mostly used to construct species sensitivity distributions (SSDs), which result in comparison for water quality criteria (WQC) of elements in the same period or group of the periodic table might be inaccurate and the results could be biased. To address this inadequacy, the non-parametric kernel density estimation (NPKDE) with its optimal bandwidths and testing methods were developed for establishing SSDs. The NPKDE was better fit, more robustness and better predicted than conventional normal and logistic parametric density estimations for constructing SSDs and deriving acute HC5 and WQC for transition metals in the fourth period of the periodic table. The decreasing sequence of HC5 values for the transition metals in the fourth period was Ti > Mn > V > Ni > Zn > Cu > Fe > Co > Cr(VI), which were not proportional to atomic number in the periodic table, and for different metals the relatively sensitive species were also different. The results indicated that except for physical and chemical properties there are other factors affecting toxicity mechanisms of transition metals. The proposed method enriched the methodological foundation for WQC. Meanwhile, it also provided a relatively innovative, accurate approach for the WQC derivation and risk assessment of the same group and period metals in aquatic environments to support protection of aquatic organisms.
Fluid-solid transition in simple systems using density functional theory
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.
Structural Transition in a Fluid of Spheroids: A Low-Density Vestige of Jamming
NASA Astrophysics Data System (ADS)
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.
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.
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.
NASA Astrophysics Data System (ADS)
Mishra, Snigdharaj Kumar
Manganese oxides with perovskite structure exhibit many interesting properties. Recently colossal magnetoresistance (CMR) was observed in these oxides. They show extremely large change in electrical resistance in response to applied magnetic fields. This property has lots of technological relevance for the development of magnetic memory and switching devices. These oxides also show transitions from antiferromagnet to ferromagnet coupled with charge-order to charge-nonorder transition. In this dissertation we examine the electronic origin of these phenomena of lanthanum manganites by studying a model electronic Hamiltonian, which includes double-exchange, super-exchange, and Hubbard terms, using a combination of Hartree-Fock approximation and an exact diagonalization scheme. The existence of "canted" spin order is investigated at zero temperature. We find that the double-exchange mechanism does not always lead to a canted magnetic state, even for small carrier concentration. The canting may be suppressed in these compounds for the typical electronic parameters. We study the charge ordering and magnetic transitions in the perovskites by solving the Hamiltonian both at zero and finite temperature. At zero temperature as we increase the strength of the extended-Hubbard repulsion (Usb1), a first-order transition from a charge-non-ordered metallic ferromagnet (FN) to a charge-ordered, insulating antiferromagnet (AFO) is obtained. The AFO-FN transition is also obtained by increasing the temperature T. The melting of charge ordering as a function of temperature, doping concentration and magnetic field is also examined. Different phases are obtained as a function of temperature and doping concentration. These are in qualitative agreement with experimental data. We study the electronic structures of pyrochlores by the density-functional LMTO method and show that the double-exchange mechanism is relevant for these compounds as well.
ERIC Educational Resources Information Center
Thompson, Sandy, Ed.; And Others
1990-01-01
This "feature issue" focuses on transition from school to adult life for persons with disabilities. Included are "success stories," brief program descriptions, and a list of resources. Individual articles include the following titles and authors: "Transition: An Energizing Concept" (Paul Bates); "Transition…
Density Induced Phase Transitions in the Schwinger Model: A Study with Matrix Product States
NASA Astrophysics Data System (ADS)
Bañuls, Mari Carmen; Cichy, Krzysztof; Cirac, J. Ignacio; Jansen, Karl; Kühn, Stefan
2017-02-01
We numerically study the zero temperature phase structure of the multiflavor Schwinger model at nonzero chemical potential. Using matrix product states, we reproduce analytical results for the phase structure for two flavors in the massless case and extend the computation to the massive case, where no analytical predictions are available. Our calculations allow us to locate phase transitions in the mass-chemical potential plane with great precision and provide a concrete example of tensor networks overcoming the sign problem in a lattice gauge theory calculation.
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.
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.
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.
Arnold, Thorsten; Siegmund, Marc; Pankratov, Oleg
2011-08-24
We apply exact-exchange spin-density functional theory in the Krieger-Li-Iafrate approximation to interacting electrons in quantum rings of different widths. The rings are threaded by a magnetic flux that induces a persistent current. A weak space and spin symmetry breaking potential is introduced to allow for localized solutions. As the electron-electron interaction strength described by the dimensionless parameter r(S) is increased, we observe-at a fixed spin magnetic moment-the subsequent transition of both spin sub-systems from the Fermi liquid to the Wigner crystal state. A dramatic signature of Wigner crystallization is that the persistent current drops sharply with increasing r(S). We observe simultaneously the emergence of pronounced oscillations in the spin-resolved densities and in the electron localization functions indicating a spatial electron localization showing ferrimagnetic order after both spin sub-systems have undergone the Wigner crystallization. The critical r(S)(c) at the transition point is substantially smaller than in a fully spin-polarized system and decreases further with decreasing ring width. Relaxing the constraint of a fixed spin magnetic moment, we find that on increasing r(S) the stable phase changes from an unpolarized Fermi liquid to an antiferromagnetic Wigner crystal and finally to a fully polarized Fermi liquid.
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.
Pressure-induced changes in the electron density distribution in α-Ge near the α-β transition
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.
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.
NASA Astrophysics Data System (ADS)
Huang, Lung-I.; Yang, Yanfei; Elmquist, Randolph; Newell, David; Liang, Chi-Te
2014-03-01
We present magneto-transport measurements on ungated, low-carrier-density epitaxial graphene Hall devices at low temperatures T. At T = 4.25 K the carrier density and mobility of one device are 1.38x1011 cm-2 and 6500 cm2V-1s-1, respectively. At low magnetic fields B, this device shows insulating behavior in the sense that the measured resistivity ρxx increases with decreasing T. A highly developed quantum Hall (QH) resistivity plateau ρxy ~h/2e2 corresponding to a Landau-level filling factor ν = 2 in monolayer graphene can be observed at magnetic fields B >= 1.5 T. Between the low-field insulator regime and the ν = 2 QH state we observe a T-independent point in ρxx which corresponds to the insulator-quantum Hall (I-QH) transition. This transition, like those in semiconductor-based two-dimensional (2D) systems, can be also observed by increasing the driving current I at fixed ambient temperature. However, the measured ρxx at the I-QH transition is close to h/4e2 , rather than h/2e2 as expected by conventional I-QH theory. Furthermore, ρxx is substantially higher than ρxy at the crossing point. By using the zero-field resistivity and weak localization effect as two independent thermometers to determine effective Dirac fermion temperature (TDF) at various I, we find that TDF ~ I 0 . 5, consistent with those obtained in various 2D systems. NIST and National Taiwan University.
NASA Astrophysics Data System (ADS)
Mendoza-Arenas, J. J.; Franco, R.; Silva-Valencia, J.
2010-01-01
We analyze the one-dimensional Kondo necklace model, at zero temperature, with an anisotropy parameter η in the interaction of the conduction chain, by means of the density matrix renormalization group. We calculate the energy gap and estimate the quantum critical points that separate a Kondo singlet state from an antiferromagnetic state, assuming a Kosterlitz-Thouless tendency. We also observe the correlation functions and the structure factors that support our critical points. The resulting phase diagram is presented and compared to that reported previously using Lanczos calculations. It is shown that the quantum critical points vary very slowly with η , but when η approaches zero, they drop abruptly.
Transition from order to chaos, and density limit, in magnetized plasmas.
Carati, A; Zuin, M; Maiocchi, A; Marino, M; Martines, E; Galgani, L
2012-09-01
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.
HAT-P-26b: A Low-density Neptune-mass Planet Transiting a K Star
NASA Astrophysics Data System (ADS)
Hartman, J. D.; Bakos, G. Á.; Kipping, D. M.; Torres, G.; Kovács, G.; Noyes, R. W.; Latham, D. W.; Howard, A. W.; Fischer, D. A.; Johnson, J. A.; Marcy, G. W.; Isaacson, H.; Quinn, S. N.; Buchhave, L. A.; Béky, B.; Sasselov, D. D.; Stefanik, R. P.; Esquerdo, G. A.; Everett, M.; Perumpilly, G.; Lázár, J.; Papp, I.; Sári, P.
2011-02-01
We report the discovery of HAT-P-26b, a transiting extrasolar planet orbiting the moderately bright V = 11.744 K1 dwarf star GSC 0320-01027, with a period P = 4.234516 ± 0.000015 days, transit epoch Tc = 2455304.65122 ± 0.00035 (BJD; Barycentric Julian dates throughout the paper are calculated from Coordinated Universal Time (UTC)), and transit duration 0.1023 ± 0.0010 days. The host star has a mass of 0.82 ± 0.03 M sun, radius of 0.79+0.10 -0.04 R sun, effective temperature 5079 ± 88 K, and metallicity [Fe/H] = -0.04 ± 0.08. The planetary companion has a mass of 0.059 ± 0.007 M J, and radius of 0.565+0.072 -0.032 R J yielding a mean density of 0.40 ± 0.10 g cm-3. HAT-P-26b is the fourth Neptune-mass transiting planet discovered to date. It has a mass that is comparable to those of Neptune and Uranus, and slightly smaller than those of the other transiting Super-Neptunes, but a radius that is ~65% larger than those of Neptune and Uranus, and also larger than those of the other transiting Super-Neptunes. HAT-P-26b is consistent with theoretical models of an irradiated Neptune-mass planet with a 10 M ⊕ heavy element core that comprises gsim50% of its mass with the remainder contained in a significant hydrogen-helium envelope, though the exact composition is uncertain as there are significant differences between various theoretical models at the Neptune-mass regime. The equatorial declination of the star makes it easily accessible to both Northern and Southern ground-based facilities for follow-up observations. Based in part on observations obtained at the W. M. Keck Observatory, which is operated by the University of California and the California Institute of Technology. Keck time has been granted by NASA (N018Hr and N167Hr).
Luo, Sijie; Averkiev, Boris; Yang, Ke R; Xu, Xuefei; Truhlar, Donald G
2014-01-14
The 3d-series transition metals (also called the fourth-period transition metals), Sc to Zn, are very important in industry and biology, but they provide unique challenges to computing the electronic structure of their compounds. In order to successfully describe the compounds by theory, one must be able to describe their components, in particular the constituent atoms and cations. In order to understand the ingredients required for successful computations with density functional theory, it is useful to examine the performance of various exchange-correlation functionals; we do this here for 4s(N)3d(N') transition-metal atoms and their cations. We analyze the results using three ways to compute the energy of the open-shell states: the direct variational method, the weighted-averaged broken symmetry (WABS) method, and a new broken-symmetry method called the reinterpreted broken symmetry (RBS) method. We find the RBS method to be comparable in accuracy with the WABS method. By examining the overall accuracy in treating 18 multiplicity-changing excitations and 10 ionization potentials with the RBS method, 10 functionals are found to have a mean-unsigned error of <5 kcal/mol, with ωB97X-D topping the list. For local density functionals, which are more practical for extended systems, the M06-L functional is the most accurate. And by combining the results with our previous studies of p-block and 4d-series elements as well as databases for alkyl bond dissociation, main-group atomization energies, and π-π noncovalent interactions, we find five functionals, namely, PW6B95, MPW1B95, M08-SO, SOGGA11-X, and MPWB1K, to be highly recommended. We also studied the performance of PW86 and C09 exchange functionals, which have drawn wide interest in recent studies due to their claimed ability to reproduce Hartree-Fock exchange at long distance. By combining them with four correlation functionals, we find the performance of the resulting functionals disappointing both for 3d
NASA Astrophysics Data System (ADS)
Storm, M.; Myatt, J.; Stoeckl, C.
2006-10-01
A diagnostic has been developed to measure the emission of optical transition radiation (OTR) produced by relativistic electrons emerging at the rear side of laser-illuminated targets. The device will be deployed in the newly completed multiterawatt (MTW) experimental facility at the University of Rochester's Laboratory for Laser Energetics. The MTW laser is capable of producing 10-J, 600-fs pulses of 1053-nm-wavelength radiation, which are focused using an f/2 off-axis parabolic mirror to intensities in excess of 10^19 Wcm-2. A 20x microscope objective with a resolution of better than 1 μm will image the OTR signal onto a CCD camera. A postprocessor to the particle-in-cell code LSP will be used to generate a simulated OTR signal from the calculated fast-electron distributions at the rear side of the target for comparison with experimental data. This talk will present the characteristics and capabilities of the OTR device along with the most recently acquired data. This work was supported by the U.S. Department of Energy Office of Inertial Confinement Fusion under Cooperative Agreement No. DE-FC52-92SF19460.
Low-order Description and Conditional Averaging in a Transitional Variable-Density Jet
NASA Astrophysics Data System (ADS)
Viggiano, Bianca; Dib, Tamara; Ali, Naseem; Mastin, Larry; Solovitz, Stephen; Cal, Raul Bayoan
2016-11-01
A vertically oriented jet is investigated using particle image velocimetry to identify characteristics of the flow that contribute to the distribution of turbulent kinetic energy and development of Reynolds shear stresses. Experiments with three different gases air, argon and helium as the jet and a range of exit velocities were performed to allow for variety of the Reynolds and Richardson numbers. Five cases are examined in total. Proper orthogonal decomposition is applied to assess the energy distribution of all cases with respect to the number of modes. Reconstruction of the Reynolds shear stresses using 50% of the total turbulent kinetic energy is performed. Quadrant analysis with respect to the Reynolds shear stress is also performed for insight into the entrainment of the jet. Reynolds shear stresses are dominant in Q1 - advancing ejections and Q3 - impeding entrainment and exhibit negligible contributions from the remaining two quadrants. POD is able to identify most dominant structures and transition effects within the basis. Via quadrant analysis, advancing ejection and impeding entrainment further describe the streamwise development of each jet. National Science Foundation.
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 CnH_{n+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 C_{n}H_{n+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.
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
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.
Quantifying pore size and density for membranes in the Knudsen and transitional-flow regimes
NASA Astrophysics Data System (ADS)
Castellano, Richard; Purri, Matthew; Hernandez, Erick; Shan, Jerry; Bui, Ngoc; Chen, Chiati; Meshot, Eric; Fornasiero, Francesco
2016-11-01
Membranes with well-controlled nanoscale pores have interest for applications as diverse as chemical separations, water purification, and "green" power generation. For instance, membranes incorporating carbon nanotubes (CNTs) as through-pores have been shown to pass fluids orders-of-magnitude faster than predicted by theory. However, the efficient characterization of the pore size and density of membranes is an important area of focus, particularly for membranes fabricated from bulk nanotubes. Here, we report on a new technique to identify the pore size (d) and number of open pores (N) in membranes. A nanoporous membrane is characterized with a combination of pressure-driven gas flow, and electrical-conductance measurements in aqueous solution. For the conductance measurements, the electrical current passing through the membrane scales as d2 N . For pressurized gas flow, the scaling with molecular weight (M) and gas viscosity (μ) identifies the flow as either Poiseuille or Knudsen, scaling as either d4N/ μ or d3 N /M 1 / 2 , respectively. With this combination of measurements, the pore size and number of pores in the membrane can be calculated. We validate this technique using track-etched polycarbonate membranes and CNT membranes with known pores, and show that it can be used to count open pores and identify defects in CNT membranes. We would like to acknowledge DTRA for their funding and support of our research.
Gómez, Carlos M; Rodríguez-Martínez, Elena I; Fernández, Alberto; Maestú, Fernando; Poza, Jesús; Gómez, Carlos
2017-01-01
The aim of this study was to define the pattern of reduction in absolute power spectral density (PSD) of magnetoencephalography (MEG) signals throughout development. Specifically, we wanted to explore whether the human skull's high permeability for electromagnetic fields would allow us to question whether the pattern of absolute PSD reduction observed in the human electroencephalogram is due to an increase in the skull's resistive properties with age. Furthermore, the topography of the MEG signals during maturation was explored, providing additional insights about the areas and brain rhythms related to late maturation in the human brain. To attain these goals, spontaneous MEG activity was recorded from 148 sensors in a sample of 59 subjects divided into three age groups: children/adolescents (7-14 years), young adults (17-20 years) and adults (21-26 years). Statistical testing was carried out by means of an analysis of variance (ANOVA), with "age group" as between-subject factor and "sensor group" as within-subject factor. Additionally, correlations of absolute PSD with age were computed to assess the influence of age on the spectral content of MEG signals. Results showed a broadband PSD decrease in frontal areas, which suggests the late maturation of this region, but also a mild increase in high frequency PSD with age in posterior areas. These findings suggest that the intensity of the neural sources during spontaneous brain activity decreases with age, which may be related to synaptic pruning.
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.
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.
A FRAMEWORK FOR CHARACTERIZING THE ATMOSPHERES OF LOW-MASS LOW-DENSITY TRANSITING PLANETS
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.
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
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.
Cao, Ye; Liu, Xia -Ji; He, Lianyi; ...
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
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 n_{s},yy is generally larger than n_{s},xx in most parameter space. At zero temperature, there is always a discontinuity jump in n_{s},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 0.1T_{F}, where T_{F} is the Fermi degenerate temperature. Furthermore, their observation is within the reach of current experimental techniques in cold-atom laboratories.
NASA Astrophysics Data System (ADS)
Wegner, Th; Küllig, C.; Meichsner, J.
2017-02-01
In this series of two papers, the E-H transition in a planar inductively coupled radio frequency discharge (13.56 MHz) in pure oxygen is studied using comprehensive plasma diagnostic methods. The electron density serves as the main plasma parameter to distinguish between the operation modes. The (effective) electron temperature, which is calculated from the electron energy distribution function and the difference between the floating and plasma potential, halves during the E-H transition. Furthermore, the pressure dependency of the RF sheath extension in the E-mode implies a collisional RF sheath for the considered total gas pressures. The gas temperature increases with the electron density during the E-H transition and doubles in the H-mode compared to the E-mode, whereas the molecular ground state density halves at the given total gas pressure. Moreover, the singlet molecular metastable density reaches 2% in the E-mode and 4% in the H-mode of the molecular ground state density. These measured plasma parameters can be used as input parameters for global rate equation calculations to analyze several elementary processes. Here, the ionization rate for the molecular oxygen ions is exemplarily determined and reveals, together with the optical excitation rate patterns, a change in electronegativity during the mode transition.
NASA Astrophysics Data System (ADS)
Mayoral, E.; Klapp, J.; Gama Goicochea, A.
2017-01-01
Nonequilibrium coarse-grained, dissipative particle dynamics simulations of complex fluids, made up of polymer brushes tethered to planar surfaces immersed in a solvent yield nonmonotonic behavior of the friction coefficient as a function of the polymer grating density on the substrates, Γ , while the viscosity shows a monotonically increasing dependence on Γ . This effect is shown to be independent of the degree of polymerization, N , and the size of the system. It arises from the composition and the structure of the first particle layer adjacent to each surface that results from the confinement of the fluid. Whenever such layers are made up of as close a proportion of polymer beads to solvent particles as there are in the fluid, the friction coefficient shows a minimum, while for disparate proportions the friction coefficient grows. At the mushroom-to-brush transition (MBT) the viscosity scales with an exponent that depends on the characteristic exponent of the MBT (6/5) and the solvent quality exponent (ν =0.5 , for θsolvent), but it is independent of the polymerization degree (N ). On the other hand, the friction coefficient at the MBT scales as μ ˜N6 /5 , while the grafting density at the MBT scales as Γ ˜N-6 /5 when friction is minimal, in agreement with previous scaling theories. We argue these aspects are the result of cooperative phenomena that have important implications for the understanding of biological brushes and the design of microfluidics devices, among other applications of current academic and industrial interest.
Mayoral, E; Klapp, J; Gama Goicochea, A
2017-01-01
Nonequilibrium coarse-grained, dissipative particle dynamics simulations of complex fluids, made up of polymer brushes tethered to planar surfaces immersed in a solvent yield nonmonotonic behavior of the friction coefficient as a function of the polymer grating density on the substrates, Γ, while the viscosity shows a monotonically increasing dependence on Γ. This effect is shown to be independent of the degree of polymerization, N, and the size of the system. It arises from the composition and the structure of the first particle layer adjacent to each surface that results from the confinement of the fluid. Whenever such layers are made up of as close a proportion of polymer beads to solvent particles as there are in the fluid, the friction coefficient shows a minimum, while for disparate proportions the friction coefficient grows. At the mushroom-to-brush transition (MBT) the viscosity scales with an exponent that depends on the characteristic exponent of the MBT (6/5) and the solvent quality exponent (ν=0.5, for θsolvent), but it is independent of the polymerization degree (N). On the other hand, the friction coefficient at the MBT scales as μ∼N^{6/5}, while the grafting density at the MBT scales as Γ∼N^{-6/5} when friction is minimal, in agreement with previous scaling theories. We argue these aspects are the result of cooperative phenomena that have important implications for the understanding of biological brushes and the design of microfluidics devices, among other applications of current academic and industrial interest.
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.
Ejiri, Shinji; Yamada, Norikazu
2013-04-26
Towards the feasibility study of the electroweak baryogenesis in realistic technicolor scenario, we investigate the phase structure of (2+N(f))-flavor QCD, where the mass of two flavors is fixed to a small value and the others are heavy. For the baryogenesis, an appearance of a first-order phase transition at finite temperature is a necessary condition. Using a set of configurations of two-flavor lattice QCD and applying the reweighting method, the effective potential defined by the probability distribution function of the plaquette is calculated in the presence of additional many heavy flavors. Through the shape of the effective potential, we determine the critical mass of heavy flavors separating the first-order and crossover regions and find it to become larger with N(f). We moreover study the critical line at finite density and the first-order region is found to become wider as increasing the chemical potential. Possible applications to real (2+1)-flavor QCD are discussed.
NASA Astrophysics Data System (ADS)
Kolesnik, Alexander D.
2017-01-01
We consider the Markov random flight \\varvec{X}(t), t>0, in the three-dimensional Euclidean space R3 with constant finite speed c>0 and the uniform choice of the initial and each new direction at random time instants that form a homogeneous Poisson flow of rate λ >0. Series representations for the conditional characteristic functions of \\varvec{X}(t) corresponding to two and three changes of direction, are obtained. Based on these results, an asymptotic formula, as t→ 0, for the unconditional characteristic function of \\varvec{X}(t) is derived. By inverting it, we obtain an asymptotic relation for the transition density of the process. We show that the error in this formula has the order o(t^3) and, therefore, it gives a good approximation on small time intervals whose lengths depend on λ . An asymptotic formula, as t→ 0, for the probability of being in a three-dimensional ball of radius r
Carles, R; Benzo, P; Pécassou, B; Bonafos, C
2016-12-16
Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the "text-book" 3D-2D transition on the dynamical behavior is experimentally emphasized. "Anomalies" that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles.
NASA Astrophysics Data System (ADS)
Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.
2016-12-01
Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles.
Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.
2016-01-01
Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles. PMID:27982080
Escudero, Daniel E-mail: thiel@kofo.mpg.de; Thiel, Walter E-mail: thiel@kofo.mpg.de
2014-05-21
We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup −}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4−}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.
Escudero, Daniel; Thiel, Walter
2014-05-21
We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF6 complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO4(-), Cr(CO)6, [Fe(CN)6](4-), four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.
High-density lipoprotein contribute to G0-G1/S transition in Swiss NIH/3T3 fibroblasts
Angius, Fabrizio; Spolitu, Stefano; Uda, Sabrina; Deligia, Stefania; Frau, Alessandra; Banni, Sebastiano; Collu, Maria; Accossu, Simonetta; Madeddu, Clelia; Serpe, Roberto; Batetta, Barbara
2015-01-01
High density lipoproteins (HDLs) play a crucial role in removing excess cholesterol from peripheral tissues. Although their concentration is lower during conditions of high cell growth rate (cancer and infections), their involvement during cell proliferation is not known. To this aim, we investigated the replicative cycles in synchronised Swiss 3T3 fibroblasts in different experimental conditions: i) contact-inhibited fibroblasts re-entering cell cycle after dilution; ii) scratch-wound assay; iii) serum-deprived cells induced to re-enter G1 by FCS, HDL or PDGF. Analyses were performed during each cell cycle up to quiescence. Cholesterol synthesis increased remarkably during the replicative cycles, decreasing only after cells reached confluence. In contrast, cholesteryl ester (CE) synthesis and content were high at 24 h after dilution and then decreased steeply in the successive cycles. Flow cytometry analysis of DiO-HDL, as well as radiolabeled HDL pulse, demonstrated a significant uptake of CE-HDL in 24 h. DiI-HDL uptake, lipid droplets (LDs) and SR-BI immunostaining and expression followed the same trend. Addition of HDL or PDGF partially restore the proliferation rate and significantly increase SR-BI and pAKT expression in serum-deprived cells. In conclusion, cell transition from G0 to G1/S requires CE-HDL uptake, leading to CE-HDL/SR-BI pathway activation and CEs increase into LDs. PMID:26640042
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.
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.
Fang, Zongtang; Both, Johan; Li, Shenggang; Yue, Shuwen; Aprà, Edoardo; Keçeli, Murat; Wagner, Albert F; Dixon, David A
2016-08-09
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.
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.
Tekarli, Sammer M; Drummond, Michael L; Williams, T Gavin; Cundari, Thomas R; Wilson, Angela K
2009-07-30
The performance of 44 density functionals used in conjunction with the correlation consistent basis sets (cc-pVnZ where n = T and Q) has been assessed for the gas-phase enthalpies of formation at 298.15 K of 3d transition metal (TM) containing systems. Nineteen molecules were examined: ScS, VO, VO(2), Cr(CO)(6), MnS, MnCl(2), Mn(CO)(5)Cl, FeCl(3), Fe(CO)(5), CoH(CO)(4), NiCl(2), Ni(CO)(4), CuH, CuF, CuCl, ZnH, ZnO, ZnCl, and Zn(CH(3))(2). Of the functionals examined, the functionals that resulted in the smallest mean absolute deviation (MAD, in parentheses, kcal mol(-1)) from experiment were B97-1 (6.9), PBE1KCIS (8.1), TPSS1KCIS (9.6), B97-2 (9.7), and B98 (10.7). All five of these functionals include some degree of Hartree-Fock (HF) exchange. The impact of increasing the basis set from cc-pVTZ to cc-pVQZ was found to be slight for the generalized gradient approximation (GGA) and meta-GGA (MGGA) functionals studied, indicating basis set saturation at the triple-zeta level. By contrast, for most of the generalized gradient exchange (GGE), hybrid GGA (HGGA), and hybrid meta-GGA (HMGGA) functionals considered, improvements in the average MAD of 2-3 kcal mol(-1) were seen upon progressing to a quadruple-zeta level basis set. Overall, it was found that the functionals that include Hartree-Fock exchange performed best overall, but those with greater than 40% HF exchange exhibit significantly poor performance for the prediction of enthalpies of formation for 3d TM complexes. Carbonyl-containing complexes, a mainstay in organometallic TM chemistry, are demonstrated to be exceedingly difficult to describe accurately with all but 2 of the 44 functionals considered. The most accurate functional, for both CO-containing and CO-free compounds, is B97-1/cc-pVQZ, which is shown to be capable of yielding results within 1 kcal mol(-1) of high-level ab initio composite methodologies.
Incommensurate spin-density wave and magnetic lock-in transition in CaFe{sub 4}As{sub 3}.
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.
NASA Astrophysics Data System (ADS)
Jug, Giancarlo; Ziegler, Klaus
1997-10-01
We present a calculation for the second moment of the local density of states in a model of a two-dimensional quantum dot array near the quantum Hall transition. The quantum dot array model is a realistic adaptation of the lattice model for the quantum Hall transition in the two-dimensional electron gas in an external magnetic field proposed by Ludwig, Fisher, Shankar, and Grinstein. We make use of a Dirac fermion representation for the Green's functions in the presence of fluctuations for the quantum dot energy levels. A saddle-point approximation yields nonperturbative results for the first and second moments of the local density of states, showing interesting fluctuation behavior near the quantum Hall transition. To our knowledge we discuss here one of the first analytic characterizations of chaotic behavior for a two-dimensional mesoscopic structure. The connection with possible experimental investigations of the local density of states in the quantum dot array structures (by means of NMR Knight-shift or single-electron-tunneling techniques) and our work is also established.
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.
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.
Alipour, Mojtaba
2013-04-04
Double-hybrid density functional approximations are increasingly popular for electronic structure calculations within density functional theory. However, despite much progress in numerous interesting efforts in this respect, further extension of this approach to the chemistry and physics of transition-metal compounds poses major challenges that remain to be addressed. In the present article, without the use of any empirical fitting to experimental or high-level ab initio data, we propose a new parameter-free double-hybrid density functional, called mPWPW91DH, for the electric response properties of transition-metal-containing molecules. It is based on a mixing of modified Perdew-Wang (mPW) and Perdew-Wang91 (PW91) generalized gradient approximations for exchange and correlation, respectively, along with Hartree-Fock (HF) exchange and a perturbative correlation term obtained from the Kohn-Sham orbitals and eigenvalues. The performance of this functional was tested on a number of representative test sets of static dipole polarizabilities and dipole moments of molecules containing transition metals and main-group elements. From our analysis, mPWPW91DH seems to represent a significant improvement in comparison to functionals on the different rungs of Jacob's ladder. Moreover, scrutinizing the role of exchange and correlation and their contributions in the functionals shows evidence of the superiority of this new functional with respect to other parameter-free and parametrized double-hybrid functionals. The results of the present study are encouraging in terms of further improvements in double-hybrid approximations for investigating the response properties of more complex transition-metal systems.
NASA Astrophysics Data System (ADS)
Parisi, Filippo; Sciascia, Luciana; Princivalle, Francesco; Merli, Marcello
2012-02-01
In order to characterize the pressure-induced decomposition of ringwoodite (γ-Mg2SiO4), the topological analysis of the electron density ρ( r), based upon the theory of atoms in molecules (AIM) developed by Bader in the framework of the catastrophe theory, has been performed. Calculations have been carried out by means of the ab initio CRYSTAL09 code at the HF/DFT level, using Hamiltonians based on the Becke- LYP scheme containing hybrid Hartree-Fock/density functional exchange-correlation terms. The equation of state at 0 K has been constructed for the three phases involved in the post-spinel phase transition (ringwoodite → Mg-perovskite + periclase) occurring at the transition zone-lower mantel boundary. The topological results show that the decomposition of the ringwoodite at high pressures is caused by a conflict catastrophe. Furthermore, topological evidences of the central role played by the oxygen atoms to facilitate the pressure-induced ringwoodite decomposition and the subsequent phase transition have been noticed.
Topological phase transitions of (BixSb1-x)2Se3 alloys by density functional theory
NASA Astrophysics Data System (ADS)
Abdalla, L. B.; Padilha José, E.; Schmidt, T. M.; Miwa, R. H.; Fazzio, A.
2015-06-01
We have performed an ab initio total energy investigation of the topological phase transition, and the electronic properties of topologically protected surface states of (BixSb1-x)2Se3 alloys. In order to provide an accurate alloy concentration for the phase transition, we have considered the special quasirandom structures to describe the alloy system. The trivial → topological transition concentration was obtained by (i) the calculation of the band gap closing as a function of Bi concentration (x), and (ii) the calculation of the Z2 topological invariant number. We show that there is a topological phase transition, for x around 0.4, verified for both procedures (i) and (ii). We also show that in the concentration range 0.4 < x < 0.7, the alloy does not present any other band at the Fermi level besides the Dirac cone, where the Dirac point is far from the bulk states. This indicates that a possible suppression of the scattering process due to bulk states will occur.
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.
NASA Astrophysics Data System (ADS)
Merli, Marcello; Sciascia, Luciana
2013-06-01
In this work, the Bader's topological analysis of the electron density, coupled with Thom's catastrophe theory, was used to characterize the pressure-induced transformations in α-quartz. In particular, ab initio calculations of the α-quartz structures in the range 0-105 Gpa have been performed at the HF/DFT exchange-correlation terms level, using Hamiltonians based on a WC1LYP hybrid scheme. The electron densities calculated throughout the ab initio wave functions have been analysed by means of the Bader's theory, seeking for some catastrophic mechanism in the sense of Thom's theory. The analysis mainly showed that there is a typical fold catastrophe feature involving an O-O interaction at the quartz-coesite transition pressure, while the amorphization of α-quartz is coincident with an average distribution of the gradient field of the electron density around the oxygen atom which is typically observed in the free atoms. This approach is addressed to depict a phase transition from a novel viewpoint, particularly useful in predicting the stability of a compound at extreme conditions, especially in the absence of experimental data.
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.
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.
Petit, Laurence; Maldivi, Pascale; Adamo, Carlo
2005-09-01
The calculation of the absorption spectra of four families of transition-metal complexes (Ni(CO)4, MnO4(-), MF6 (M = Cr, Mo, W) and CpM(CO)2 (M = Rh, Ir)) has been undertaken to unravel the influence of basis sets onto excitation energies, oscillator strengths, and assignments. Three among the most common pseudopotentials, with the corresponding valence basis sets, and two all-electron basis sets have been used for the metal center description in the framework of the time dependent Density Functional Theory (TD-DFT). Our results show that this approach does not particularly depend on the basis set used on the metal atoms. Furthermore, the chosen functional PBE0 provides transitions in good agreement with experiments, and it provides an accuracy of about 0.3 eV, comparable to that of refined post-Hartree-Fock methods.
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.
NASA Astrophysics Data System (ADS)
Khasanov, R.; Shengelaya, A.; Maisuradze, A.; di Castro, D.; Escamilla, R.; Keller, H.
2008-02-01
The results of the muon-spin rotation experiments on BCS superconductors NbB2+x ( x=0.2 and 0.34) are reported. Both samples, studied in the present work, exhibit rather broad transitions to the superconducting state, suggesting a distribution of the volume fractions with different transition temperatures (Tc's) . By taking these distributions into account, the dependence of the inverse squared zero-temperature magnetic penetration depth (λ0-2) on Tc was reconstructed for temperatures in the range 1.5K≲Tc≲8.0K . λ0-2 was found to obey the power law dependence λ0-2∝Tc3.1(1) which appears to be common for some families of BCS superconductors as, e.g., Al doped MgB2 and high-temperature cuprate superconductors as underdoped YBa2Cu3O7-δ .
HAT-P-18b AND HAT-P-19b: TWO LOW-DENSITY SATURN-MASS PLANETS TRANSITING METAL-RICH K STARS
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.
Spin density wave (SDW) transition in Ru doped BaFeAs2 investigated by AC steady state calorimetry
NASA Astrophysics Data System (ADS)
Vinod, K.; Sharma, Shilpam; Sundar, C. S.; Bharathi, A.
2015-06-01
Heat capacity measurements were done on sub-micron sized BaFe2-xRuxAs2 single crystals using thin film membrane based the AC steady state calorimetry technique. Noticeable thermal hysteresis is observed in the heat capacity of the BaFe2-xRuxAs2 during cooling and warming cycles, indicating first order nature of the SDW transition.
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.
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.
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.
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.
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.
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
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.
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.
Rabelo, E; Rezende, R L; Bertics, S J; Grummer, R R
2003-03-01
Forty cows and twenty heifers were used to study the effects of dietary energy density during late gestation and early lactation on lactation performance and ruminal parameters. A 2 x 2 factorial arrangement of treatments was used. During prepartum (-28 d to calving), animals were fed a low energy density diet [DL; 1.58 Mcal of net energy for lactation (NE(L))/kg, 40% neutral detergent fiber (NDF) and 38% nonfiber carbohydrate (NFC)] or a high energy diet (DH; 1.70 Mcal NE(L)/kg, 32% NDF and 44% NFC). After calving, half of the cows from each prepartum treatment group were assigned to a low energy density diet (L; 1.57 Mcal NE(L)/kg, 30% NDF and 41% NFC) or a high energy density diet (H; 1.63 Mcal NE(L)/kg, 25% NDF and 47% NFC) until d 20 postpartum. After d 20, all cows were fed H until d 70. Animals fed DH had 19.8% greater dry matter intake (DMI; % of body weight) and 21.5% greater energy intake than animals fed DL prepartum and the response was greater for cows compared to heifers. Animals fed DH had lower ruminal pH compared to animals fed DL, but no major changes in volatile fatty acid concentrations were observed. Effects of dietary energy density during prepartum on postpartum production responses were dependent on parity. Primiparous cows fed DL had higher 3.5% fat-corrected milk yield and milk fat production and percentage during the first 10 wk of lactation than those fed DH. Prepartum diet did not affect lactation performance of multiparous cows. Cows fed H had higher DMI and energy intake for the first 20 d of lactation compared to cows fed L. Diets did not affect DMI after the third wk of lactation. Milk production increased faster for cows fed H compared to cows fed L. Animals fed DL-L sequence of treatments tended to have the lowest energy intake during the first 10 wk of lactation. Prepartum treatments did not affect ruminal fermentation characteristics postpartum. Cows fed H had lower ruminal pH and higher propionate concentrations than cows fed L
NASA Astrophysics Data System (ADS)
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.
Zobač, Vladimír; Lewis, James P; Abad, Enrique; Mendieta-Moreno, Jesús I; Hapala, Prokop; Jelínek, Pavel; Ortega, José
2015-05-08
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.
Bjornsson, Ragnar; Bühl, Michael
2010-06-14
Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C(6)H(6))(CO)(3), MnO(3)F, Mn(CO)(5)H, MnCp(CO)(3), Co(CO)(4)H, Co(CO)(3)(NO) and VCp(CO)(4), for which experimental gas-phase data (in form of nuclear quadrupole coupling constants) are available from microwave spectroscopy. A variety of exchange-correlation functionals were assessed, among which range-separated hybrids (such as CAM-B3LYP or LC-omegaPBE) perform best, followed by global hybrids (such as B3LYP and PBE0) and gradient-corrected functionals (such as BP86). While large basis sets are required on the metal atom for converged EFGs, smaller basis sets can be employed on the ligands. In most cases, EFGs show little sensitivity toward the geometrical parameters.
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.
Oña, Ofelia B.; Ferraro, Marta B.; Facelli, Julio C.
2010-01-01
The characterization and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nano devices, integrated circuits and solar cells. Several authors have postulated that there is a transition between exo to endo absorption of Cu in Sin clusters and showed that for n larger than 9 it is possible to find endohedral clusters. Unfortunately, no global searchers have confirmed this observation, which is based on local optimizations of plausible structures. Here we use parallel Genetic Algorithms (GA), as implemented in our MGAC software, directly coupled with DFT energy calculations to show that the global search of CuSin cluster structures does not find endohedral clusters for n < 8 but finds them for n ≥ 10. PMID:21785526
HAT-P-12b: A LOW-DENSITY SUB-SATURN MASS PLANET TRANSITING A METAL-POOR K DWARF
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.
Ramanantoanina, Harry; Sahnoun, Mohammed; Barbiero, Andrea; Ferbinteanu, Marilena; Cimpoesu, Fanica
2015-07-28
Ligand field density functional theory (LFDFT) is a methodology consisting of non-standard handling of DFT calculations and post-computation analysis, emulating the ligand field parameters in a non-empirical way. Recently, the procedure was extended for two-open-shell systems, with relevance for inter-shell transitions in lanthanides, of utmost importance in understanding the optical and magnetic properties of rare-earth materials. Here, we expand the model to the calculation of intensities of f → d transitions, enabling the simulation of spectral profiles. We focus on Eu(2+)-based systems: this lanthanide ion undergoes many dipole-allowed transitions from the initial 4f(7)((8)S7/2) state to the final 4f(6)5d(1) ones, considering the free ion and doped materials. The relativistic calculations showed a good agreement with experimental data for a gaseous Eu(2+) ion, producing reliable Slater-Condon and spin-orbit coupling parameters. The Eu(2+) ion-doped fluorite-type lattices, CaF2:Eu(2+) and SrCl2:Eu(2+), in sites with octahedral symmetry, are studied in detail. The related Slater-Condon and spin-orbit coupling parameters from the doped materials are compared to those for the free ion, revealing small changes for the 4f shell side and relatively important shifts for those associated with the 5d shell. The ligand field scheme, in Wybourne parameterization, shows a good agreement with the phenomenological interpretation of the experiment. The non-empirical computed parameters are used to calculate the energy and intensity of the 4f(7)-4f(6)5d(1) transitions, rendering a realistic convoluted spectrum.
Fang, Zongtang; Both, Johan; Li, Shenggang; Yue, Shuwen; Aprà, Edoardo; Keçeli, Murat; Wagner, Albert F.; Dixon, David A.
2016-08-09
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 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.
HAT-P-18b and HAT-P-19b: Two Low-density Saturn-mass Planets Transiting Metal-rich K Stars
NASA Astrophysics Data System (ADS)
Hartman, J. D.; Bakos, G. Á.; Sato, B.; Torres, G.; Noyes, R. W.; Latham, D. W.; Kovács, G.; Fischer, D. A.; Howard, A. W.; Johnson, J. A.; Marcy, G. W.; Buchhave, L. A.; Füresz, G.; Perumpilly, G.; Béky, B.; Stefanik, R. P.; Sasselov, D. D.; Esquerdo, G. A.; Everett, M.; Csubry, Z.; Lázár, J.; Papp, I.; Sári, P.
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 Tc = 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 sun, radius of 0.75 ± 0.04 R 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 J and radius of 0.995 ± 0.052 R J, yielding a mean density of 0.25 ± 0.04 g cm-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 Tc = 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 sun, radius of 0.82 ± 0.05 R 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 J and radius of 1.132 ± 0.072 R J, yielding a mean density of 0.25 ± 0.04 g cm-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. Based in part on observations obtained at the W. M. Keck Observatory, which is operated by the University of California and the California Institute of Technology. Keck time has been granted by NOAO (A146Hr, A201Hr
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.
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.
Ramanantoanina, Harry; Urland, Werner; Cimpoesu, Fanica; Daul, Claude
2013-09-07
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.
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.
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.
NASA Astrophysics Data System (ADS)
Cankurtaran, M.; Saunders, G. A.; Wang, Q.; Ford, P. J.; Alberts, H. L.
1992-12-01
A comprehensive experimental study has been made of the elastic and nonlinear acoustic behavior of a dilute Cr alloy as it undergoes a commensurate (C)-incommensurate (I) spin-density-wave transition. Simultaneous measurements of the temperature dependence of ultrasonic wave velocity and attenuation of longitudinal and shear 10-MHz ultrasonic waves propagated along both the [100] and the [110] direction of Cr-0.3 at. % Ru alloy single crystal have been made in the temperature range 200-300 K. The temperature dependence of ultrasonic attenuation for each mode is characterized by a spikelike peak centered at TCI (=238.6 K) (on cooling) and at TIC (=255.6 K) (on warming). The velocities of both longitudinal and shear ultrasonic waves exhibit a large and steep increase at TCI on cooling and a similar drop at TIC on warming with a pronounced hysteresis between TIC and TCI. These observations show that the transition between the commensurate and incommensurate phases is first order. Measurements of the effects of hydrostatic pressure (up to 0.15 GPa) on the velocities of ultrasonic waves, which were made at several fixed temperatures between 248 and 297 K, show similar features: a steep increase at PCI (increasing pressure) and a similar drop at PIC (decreasing pressure) with a well-defined hysteresis. Both TCI and TIC increase strongly and approximately linearly with pressure, the mean values of dTCI/dP and dTIC/dP being (333+/-3) K/GPa and (277+/-5) K/GPa, respectively. The pressure and temperature dependencies of the anomalies in the ultrasonic wave velocity have been used to locate both the C-I and I-C boundaries on the magnetic P-T phase diagram. There is a triple point (at about 315 K and 0.22 GPa) where the paramagnetic, commensurate, and incommensurate spin-density-wave phases coexist. Results for the complete sets of the elastic stiffness tensor components and their hydrostatic pressure derivatives have been used to evaluate the acoustic-mode Gr
Harris, H; Fisher, K; Dance, I
2001-12-31
The reactions of 23 transition metal ions M+(g) with phosphane (PH(3)) have been investigated using Fourier transform ion cyclotron resonance spectrometry. Two main reaction pathways are observed, sequential dehydrogenation of multiple (up to nine) phosphane molecules, and addition of multiple (up to four) phosphane molecules. The addition and dehydrogenation reaction pathways are, for the most part, mutually exclusive for a particular metal. Dehydrogenation of phosphane is observed for metal ions toward the lower left of the transition block, and the addition process is predominant toward the top right. The dehydrogenation process is considerably faster than the addition, and sequentially produces the species MPH+, MP(2)(+), MP(3)H(+), MP(4)(+), etc. Density functional calculations were used to evaluate collision trajectories, reaction mechanisms, structures of intermediates (including a number of MoP(x)H(y)(+) species), and to identify the factors determining whether each metal reacts by dehydrogenation or addition. Insertion of M+ into P-H bonds is calculated to be a barrierless, exergonic process for only those metals which are observed to dehydrogenate phosphane molecules. A reaction mechanism involving the transfer of H atoms from P to M followed by the elimination of H(2) from M is profiled for Ru. The energetic origins of the metal influence on reaction type have been traced to the energy changes for the first stage migration of H from P to M. These experimental and theoretical results should be valuable in applications where PH(3(g)) is used in the generation of bulk and surface materials involving metal phosphides.
Yepes, Diana; Seidel, Robert; Winter, Bernd; Blumberger, Jochen; Jaque, Pablo
2014-06-19
Photoelectron spectroscopy measurements and density functional calculations are combined to determine the lowest electron binding energies of first-row transition-metal aqua ions, titanium through copper, with 3d(1) through 3d(9) electronic configurations, in their most common oxidation states. Vertical ionization energies are found to oscillate considerably between 6.76 and 9.65 eV for the dications and between 7.05 and 10.28 eV for the respective trivalent cations. The metal cations are modeled as [M(H2O)n](q+) clusters (q = 2, 3, and 4; n = 6 and 18) surrounded by continuum solvent. The performance of 10 exchange-correlation functionals, two GGAs, three MGGAs, two HGGAs and three HMGGAs, combined with the MDF10(ECP)/6-31+G(d,p) basis set is assessed for 11 M-O bond distances, 10 vertical ionization energies, 6 adiabatic ionization energies, and the associated reorganization free energies. We find that for divalent cations the HGGA and HMGGA functionals in combination with the 18 water model show the best agreement with experimental vertical ionization energies and geometries; for trivalent ions, the MGGA functionals perform best. The corresponding reorganization free energies (λo) of the oxidized ions are significantly underestimated with all DFT functionals and cluster models. This indicates that the structural reorganization of the solvation shell upon ionization is not adequately accounted for by the simple solvation models used, emphasizing the importance of extended sampling of thermally accessible solvation structures for an accurate computation of this quantity. The photoelectron spectroscopy measurements reported herein provide a comprehensive set of transition-metal redox energetic quantities for future electronic structure benchmarks.
Vojvodic, A; Ruberto, C; Lundqvist, B I
2010-09-22
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMCs) in NaCl structure by means of density-functional theory calculations. The investigated substrates are the TM-terminated TMC(111) surfaces, of interest because of the presence of different types of surface resonances (SRs) on them and because of their technological importance in growth processes. Also, TM compounds have shown potential in catalysis applications. Trend studies are conducted with respect to both period and group in the periodic table, choosing the substrates ScC, TiC, VC, ZrC, NbC, δ-MoC, TaC, and WC (in NaCl structure) and the adsorbates H, B, C, N, O, F, NH, NH(2), and NH(3). Trends in adsorption strength are explained in terms of surface electronic factors, by correlating the calculated adsorption-energy values with the calculated surface electronic structures. The results are rationalized by use of a concerted-coupling model (CCM), which has previously been applied successfully to the description of adsorption on TiC(111) and TiN(111) surfaces (Ruberto et al 2007 Solid State Commun. 141 48). First, the clean TMC(111) surfaces are characterized by calculating surface energies, surface relaxations, Bader charges, and surface-localized densities of states (DOSs). Detailed comparisons between surface and bulk DOSs reveal the existence of transition-metal localized SRs (TMSRs) in the pseudogap and of several C-localized SRs (CSRs) in the upper valence band on all considered TMC(111) surfaces. The spatial extent and the dangling bond nature of these SRs are supported by real-space analyses of the calculated Kohn-Sham wavefunctions. Then, atomic and molecular adsorption energies, geometries, and charge transfers are presented. An analysis of the adsorbate-induced changes in surface DOSs reveals a presence of both adsorbate-TMSR and adsorbate-CSRs interactions, of varying strengths depending on the surface and the adsorbate. These variations are
Audouard, A.; Goze, F.; Ulmet, J.; Brossard, L.; Askenazy, S. , Laboratoire de Physique des Solides , Complexe Scientifique de Rangueil, 31077 Toulouse ); Fabre, J. )
1994-11-01
The transverse magnetoresistance of the Bechgaard salt (TMTSF)[sub 2]NO[sub 3] has been measured up to 37 T at ambient pressure in the temperature range from 2 to 77 K. When the magnetic field is parallel to the lowest conductivity direction [ital c][sup *] and for temperatures higher than [similar to]12 K, the data can be accounted for by a power law, the exponent of which decreases as the anion ordering takes place. At lower temperatures, the magnetic field increases the spin-density-wave (SDW) transition temperature, in overall agreement with theoretical predictions for the imperfect-nesting case. Two oscillation series, both linked to the SDW state, have been observed in the 2--10 K range. Their temperature-independent frequencies, measured from 2 to 8 K, are at (63[plus minus]2) and (248[plus minus]5) T, respectively. These oscillations have been studied (at 4.2 K) as a function of the field direction. They were found to deviate from the two-dimensional model since, in particular, their behavior differs according to whether the field is tilted on one side of the [ital c][sup *] direction or on the other. The oscillation data are discussed on the basis of recent calculations of Yakovenko.
NASA Astrophysics Data System (ADS)
Shikama, Taiichi; Ogane, Shuhei; Ishii, Hidekazu; Iida, Yohei; Hasuo, Masahiro
2014-08-01
The helium 23S metastable atom densities are experimentally evaluated by self-absorption spectroscopy of the HeI 23S-23P transition spectra in two kinds of cylindrical glow discharge plasmas, which have different radii and are operated under different pressures of 300 and 20 Pa. The spectra are measured by using an interference spectroscopy system with a wavelength resolution of about 60 pm, and the relative intensities of the fine structure transitions are analyzed. It is found that the method is in principle applicable to plasmas with the pressure up to about the atmospheric pressure and electron density on the order of up to 1022 m-3. For a plasma with an absorption length of 10 mm and a spatially uniform temperature of 300 K, the method is sensitive to the metastable atom density roughly from 1016 to 1019 m-3.
Ikeda, Atsushi; Nakao, Yoshihide; Sato, Hirofumi; Sakaki, Shigeyoshi
2007-08-02
We systematically evaluated the binding energies of d10, d8, and d6 transition-metal complexes with various pi-conjugate systems such as Pt(PH3)2{C2H4-n(CH=CH2)n}, Pd(PH3)2{C2H4-n(CH=CH2)n}, [PtCl3{C2H4-n-(CH=CH2)n}]-, [PdCl3{C2H4-n(CH=CH2)n}]-, and [PtCl5{C2H4-n(CH=CH2)n}]- (n = 0-4) using the MP2 to MP4, CCSD(T), and density functional theory (DFT) methods. The MP4(SDQ) and CCSD(T) methods present a reliable binding energy, whereas the DFT method significantly underestimates the binding energy when the size of the pi-conjugate system is large. The underestimation occurs independently of the coordinate bonding nature; the pi-back-donation is stronger than the sigma-donation in the Pt(0) complexes, as expected, they are comparable in the Pt(II) complexes, and only the sigma-donation participates in the coordinate bond of the Pt(IV) complexes. The DFT method provides moderately stronger charge-transfer (CT) interaction than the MP4(SDQ) method, suggesting that the underestimation of the binding energy by the DFT method does not arise from the insufficient description of the CT interaction. From theoretical investigation of several model systems, it is concluded that the underestimation arises from the insufficient description of electron correlation effects.
Freire, Rafael L H; Kiejna, Adam; Da Silva, Juarez L F
2016-10-26
We report the results of extensive computational investigation of the adsorption properties of water and ethanol on several Cu-, Pt-, and Au-based substrates, including the close-packed unreconstructed Cu(111), Pt(111), and Au(111) surfaces, defected metal substrates with on-surface low-coordinated sites generated by the intermixing of Pt-Cu and Pt-Au in the topmost surface layers and strained on-surface and sub-surface Pt-layers at Cu(111) and Au(111) substrates. The calculations are based on the density functional theory (DFT) within the van der Waals (vdW) correction. For all the substrates, we found that water and ethanol bind via the anionic O atom to the cationic one-fold coordinated on-top metal sites, which enhances the adsorbate-substrate Coulomb interactions. For water, both DFT and DFT + vdW calculations predict a flat geometry. For ethanol, the DFT and DFT + vdW results are in contrast, namely, DFT yields a perpendicular orientation of the C-C bond with respect to the surface, while we obtained a parallel orientation of the C-C bond using DFT + vdW, which maximizes the adsorption energies. Despite expected deviations due to the nature of the weak adsorbate-substrate interactions, we found that the adsorption energy of water and ethanol shows a linear dependence as a function of the position of the center of gravity of the occupied d-band, and hence, the magnitude of the adsorption energy increases as the d-band center position shifts towards the Fermi energy. Thus, it indicates hybridization between the O p- and metal d-states, which determines the magnitude of the adsorption energy of water and ethanol on clean, low-coordinated, and strained noble and transition-metal substrates.
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.
NASA Astrophysics Data System (ADS)
Liu, Yan-Hui; Tian, Fu-Bo; Ma, Yan-Ming; He, Zhi; Cui, Tian; Liu, Bing-Bing; Zou, Guang-Tian
2008-07-01
Crystal structures and optical properties of the δ-O2 phase and the ∈-O8 phase have been investigated by using the ab initio pseudopotential plane-wave method. It is found that the phase transition is of the first order with a discontinuous volumetric change from the antiferromagnetic δ-O2 phase to the nonmagnetic ∈-O8 phase, consistent with the experimental findings. The energy band calculations show that the direct band gap changes into an indirect band gap after the phase transition. The apparent change in the optical properties can be used for identifying the phase transition from δ-O2 to ∈-O8.
NASA Astrophysics Data System (ADS)
Heydari Gharahcheshmeh, M.; Galstyan, E.; Xu, A.; Kukunuru, J.; Katta, R.; Zhang, Y.; Majkic, G.; Li, X.-F.; Selvamanickam, V.
2017-01-01
The superconducting transition width (∆T c) characteristics of REBa2Cu3O7-δ (REBCO and RE = Gd, Y) superconductor tapes with Zr content of 25 mol% with high lift factor (ratio of critical current density (J c) at 30 K, 3 T (B||c) to the J c at 77 K, 0 T) has been determined. In this work, heavily doped (Gd, Y)Ba2Cu3O7-δ superconductor tapes with 25 mol% Zr addition were fabricated by metal organic chemical vapor deposition using a reel-to reel process. The optimal chemical composition range of (Gd, Y)Ba2Cu3O7-δ superconductor tapes with Zr content of 25 mol% to achieve critical current densities above 3.5 MA cm-2 at 77 K in zero applied magnetic field has been determined. A superconducting transition width (∆T c) as narrow as 0.4 K and an onset critical transition temperature (T c-onset) as high as 92 K were obtained in the 25 mol% Zr-added (Gd, Y)BaCuO superconductor tapes. Based on the mapped compositional phase diagram of the ∆Tc and lift factor, ∆T c in the range of 0.7-0.9 K is observed in 25 mol% Zr-added (Gd, Y)BaCuO superconductor tapes with a high lift factor.
Zhou, Y
2006-08-21
The Euler similarity criteria for laboratory experiments and time-dependent mixing transition are important concepts introduced recently for application to prediction and analysis of astrophysical phenomena. However Euler scaling by itself provides no information on the distinctive spectral range of high Reynolds number turbulent flows found in astrophysics situations. On the other hand, time-dependent mixing transition gives no indication on whether a flow that just passed the mixing transition is sufficient to capture all of the significant dynamics of the complete astrophysical spectral range. In this paper, a new approach, based on additional insight gained from review of Navier-Stokes turbulence theory, is developed. It allows for revelations about the distinctive spectral scale dynamics associated with high Reynolds number astrophysical flows. From this perspective, we caution that the energy containing range of the turbulent flow measured in a laboratory setting must not be unintentionally contaminated in such a way that the interactive influences of this spectral scale range in the corresponding astrophysical situation cannot be faithfully represented. In this paper we introduce the concept of a minimum state as the lowest Reynolds number turbulent flow that a time-dependent mixing transition must achieve to fulfill this objective. Later in the paper we show that the Reynolds number of the minimum state may be determined as 1.6 x 10{sup 5}. Our efforts here can be viewed as a unification and extension of the concepts of both similarity scaling and transient mixing transition concepts. At the last the implications of our approach in planning future intensive laser experiments or massively parallel numerical simulations are discussed. A systematic procedure is outlined so that as the capabilities of the laser interaction experiments and supporting results from detailed numerical simulations performed in recently advanced supercomputing facilities increase
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.
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.
López Arvizu, Gregorio; Calaminici, Patrizia
2007-05-21
Density functional calculations have been performed for small nickel clusters, Ni(n), Ni(n) (+), and Ni(n)(-) (n
Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G
2017-02-14
We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.
NASA Astrophysics Data System (ADS)
Guenther, E. W.; Díaz, R. F.; Gazzano, J.-C.; Mazeh, T.; Rouan, D.; Gibson, N.; Csizmadia, Sz.; Aigrain, S.; Alonso, R.; Almenara, J. M.; Auvergne, M.; Baglin, A.; Barge, P.; Bonomo, A. S.; Bordé, P.; Bouchy, F.; Bruntt, H.; Cabrera, J.; Carone, L.; Carpano, S.; Cavarroc, C.; Deeg, H. J.; Deleuil, M.; Dreizler, S.; Dvorak, R.; Erikson, A.; Ferraz-Mello, S.; Fridlund, M.; Gandolfi, D.; Gillon, M.; Guillot, T.; Hatzes, A.; Havel, M.; Hébrard, G.; Jehin, E.; Jorda, L.; Lammer, H.; Léger, A.; Moutou, C.; Nortmann, L.; Ollivier, M.; Ofir, A.; Pasternacki, Th.; Pätzold, M.; Parviainen, H.; Queloz, D.; Rauer, H.; Samuel, B.; Santerne, A.; Schneider, J.; Tal-Or, L.; Tingley, B.; Weingrill, J.; Wuchterl, G.
2012-01-01
Context. Observations of transiting extrasolar planets are of key importance to our understanding of planets because their mass, radius, and mass density can be determined. These measurements indicate that planets of similar mass can have very different radii. For low-density planets, it is generally assumed that they are inflated owing to their proximity to the host-star. To determine the causes of this inflation, it is necessary to obtain a statistically significant sample of planets with precisely measured masses and radii. Aims: The CoRoT space mission allows us to achieve a very high photometric accuracy. By combining CoRoT data with high-precision radial velocity measurements, we derive precise planetary radii and masses. We report the discovery of CoRoT-19b, a gas-giant planet transiting an old, inactive F9V-type star with a period of four days. Methods: After excluding alternative physical configurations mimicking a planetary transit signal, we determine the radius and mass of the planet by combining CoRoT photometry with high-resolution spectroscopy obtained with the echelle spectrographs SOPHIE, HARPS, FIES, and SANDIFORD. To improve the precision of its ephemeris and the epoch, we observed additional transits with the TRAPPIST and Euler telescopes. Using HARPS spectra obtained during the transit, we then determine the projected angle between the spin of the star and the orbit of the planet. Results: We find that the host star of CoRoT-19b is an inactive F9V-type star close to the end of its main-sequence life. The host star has a mass M∗ = 1.21 ± 0.05 M⊙ and radius R∗ = 1.65 ± 0.04 R⊙. The planet has a mass of MP = 1.11 ± 0.06 MJup and radius of RP = 1.29 ± 0.03 RJup. The resulting bulk density is only ρ = 0.71 ± 0.06 g cm-3, which is much lower than that for Jupiter. Conclusions: The exoplanet CoRoT-19b is an example of a giant planet of almost the same mass as Jupiter but a ≈30% larger radius. The CoRoT space mission, launched on
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.
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.
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.
NASA Astrophysics Data System (ADS)
Carmona, A.; Thi, W. F.; Kamp, I.; Baruteau, C.; Matter, A.; van den Ancker, M.; Pinte, C.; Kóspál, A.; Audard, M.; Liebhart, A.; Sicilia-Aguilar, A.; Pinilla, P.; Regály, Zs.; Güdel, M.; Henning, Th.; Cieza, L. A.; Baldovin-Saavedra, C.; Meeus, G.; Eiroa, C.
2017-02-01
Context. Quantifying the gas surface density inside the dust cavities and gaps of transition disks is important to establish their origin. Aims: We seek to constrain the surface density of warm gas in the inner disk of HD 139614, an accreting 9 Myr Herbig Ae star with a (pre-)transition disk exhibiting a dust gap from 2.3 ± 0.1 to 5.3 ± 0.3 AU. Methods: We observed HD 139614 with ESO/VLT CRIRES and obtained high-resolution (R 90 000) spectra of CO ro-vibrational emission at 4.7 μm. We derived constraints on the disk's structure by modeling the CO isotopolog line-profiles, the spectroastrometric signal, and the rotational diagrams using grids of flat Keplerian disk models. Results: We detected υ = 1 → 0 12CO, 2→1 12CO, 1→0 13CO, 1→0 C18O, and 1→0 C17O ro-vibrational lines. Lines are consistent with disk emission and thermal excitation. 12CO υ = 1 → 0 lines have an average width of 14 km s-1, Tgas of 450 K and an emitting region from 1 to 15 AU. 13CO and C18O lines are on average 70 and 100 K colder, 1 and 4 km s-1 narrower than 12CO υ = 1 → 0, and are dominated by emission at R ≥ 6 AU. The 12CO υ = 1 → 0 composite line-profile indicates that if there is a gap devoid of gas it must have a width narrower than 2 AU. We find that a drop in the gas surface density (δgas) at R < 5-6 AU is required to be able to simultaneously reproduce the line-profiles and rotational diagrams of the three CO isotopologs. Models without a gas density drop generate 13CO and C18O emission lines that are too broad and warm. The value of δgas can range from 10-2 to 10-4 depending on the gas-to-dust ratio of the outer disk. We find that the gas surface density profile at 1 < R < 6 AU is flat or increases with radius. We derive a gas column density at 1 < R < 6 AU of NH = 3 × 1019-1021 cm-2 (7 × 10-5-2.4 × 10-3 g cm-2) assuming NCO = 10-4NH. We find a 5σ upper limit on the CO column density NCO at R ≤ 1 AU of 5 × 1015 cm-2 (NH ≤ 5 × 1019 cm-2). Conclusions
Wave-vector-dependent electron-phonon coupling and the charge-density-wave transition in TbT e3
NASA Astrophysics Data System (ADS)
Maschek, M.; Rosenkranz, S.; Heid, R.; Said, A. H.; Giraldo-Gallo, P.; Fisher, I. R.; Weber, F.
2015-06-01
We present a high-energy-resolution inelastic x-ray scattering investigation of the soft phonon mode in the charge-density-wave (CDW) system TbT e3 . We analyze our data based on lattice dynamical calculations using density-functional-perturbation theory and find clear evidence that strongly momentum-dependent electron-phonon coupling defines the periodicity of the CDW superstructure: Our experiment reveals strong phonon softening and increased phonon linewidths over a large part in reciprocal space adjacent to the CDW ordering vector qCDW=(0 ,0 ,0.3 ) . Further, qCDW is clearly offset from the wave vector of (weak) Fermi surface nesting qFS=(0 ,0 ,0.25 ) , and our detailed analysis indicates that electron-phonon coupling is responsible for this shift. Hence, we can add TbT e3 , which was previously considered as a canonical CDW compound following the Peierls scenario, to the list of distinct charge-density-wave materials characterized by momentum-dependent electron-phonon coupling.
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.
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.
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.
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.
NASA Astrophysics Data System (ADS)
Li, Hong; Draxl, Claudia; Wurster, Stefan; Pippan, Reinhard; Romaner, Lorenz
2017-03-01
We address the impact of tantalum alloying on dislocation properties of tungsten. To that aim, we calculate elastic constants, atomic-row displacement energy, dislocation core energy, and Peierls stress for different degrees of alloying within the framework of density-functional theory. We show that the elastic shear constants decrease monotonously with Ta content. Conversely, atomic-row displacement energy and, consequently, core energy and Peierls stress show a nonmonotonous behavior. These quantities peak at 25 at% Ta, indicating a tendency for embrittlement of W at such alloying concentrations. Our findings are in agreement with the experimental literature.
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.
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.
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.
Polarized Infrared Response of Subband Transitions in High Density 2DEG in GdTiO3/SrTiO3 Interfaces
NASA Astrophysics Data System (ADS)
Flaherty, Bill; Ouellette, Daniel; Moetakef, Pouya; Jackson, Clayton; Stemmer, Susanne; Allen, S. James; Exede Muri Team
2014-03-01
The 2-D electron gas at the interface between GdTiO3 and SrTiO3 layers has an electron density comparable to 3.4 x 1014 cm-2 per interface with potential applications for tunable plasmonic devices. Experiments are currently underway to measure the infrared response of this electron gas, with infrared electric fields perpendicular to the interface as well as parallel. The former may provide insight into the electric subband states. Using angle-resolved Fourier transform infrared spectroscopy with s- and p-polarized beams, we can compare the in- and out-of-plane response of the 2DEG. Normalizing it against the response of the bare substrate will allow us to extract the 2DEG contribution. These results will be compared to those predicted by Park and Millis, Phys. Rev. B87, 205145 (2013). Results to date display in-plane but little out-of-plane response. We will look at various GTO/STO interfaces, such as single interfaces and superlattices of alternating layers. Supported by ONR EXEDE MURI, ONR N00014-12-0976.
NASA Astrophysics Data System (ADS)
Dong, X. L.; Lu, W.; Yang, J.; Yi, W.; Li, Z. C.; Zhang, C.; Ren, Z. A.; Che, G. C.; Sun, L. L.; Zhou, F.; Zhou, X. J.; Zhao, Z. X.
2010-12-01
We have measured magnetic susceptibility of iron pnictide superconductors SmFeAsO0.85 and PrFe0.925Co0.075AsO under hydrostatic pressure up to 1.15 GPa. The superconducting transition temperature (TC) deceases linearly and the Meissner signal size also decreases with increasing pressure for SmFeAsO0.85 . In contrast, the TC of PrFe0.925Co0.075AsO initially increases with pressure then saturates above ˜0.8GPa . Meanwhile its Meissner signal exhibits the similar pressure dependence. Our results indicate that the pressure dependences of TC and superfluid density in both systems are positively correlated which suggests that these quaternary iron-based superconductors are not conventional BCS ones.
Zein, Samir; Neese, Frank
2008-08-28
The paper presents a method comparison for the prediction of zero-field splitting (ZFS) parameters in a series of Mn (II) coordination complexes. The test set consists of Mn (II) complexes that are experimentally well-characterized by X-ray diffraction and high-field electron paramagnetic resonance. Their ZFS parameters have been calculated using density functional theory (DFT) as well as complete active space self-consistent field (CASSCF) methods. It is shown that the recently introduced coupled-perturbed spin-orbit coupling (CP-SOC) approach [ Neese, F. J. Chem. Phys. 2007, 127, 164112 ] together with hybrid-DFT functionals leads to a slope of the correlation line (plot of experimental vs calculated D values) that is essentially unity provided that the direct spin-spin interaction is properly included in the treatment. This is different from our previous DFT study on the same series of complexes where a severe overestimation of the D parameter has been found [ Zein, S. ; Duboc, C. ; Lubitz, W. ; Neese, F. Inorg. Chem. 2008, 47, 134 ]. CASSCF methods have been used to evaluate the ZFS in an "ab initio ligand-field" type treatment. The study demonstrates that a substantial part of the relevant physics is lost in such a treatment since only excitations within the manganese d-manifold are accounted for. Thus, a severe underestimation of the D parameter has been found. Because the CASSCF calculations in combination with quasidegenerate perturbation theory treats the SOC to all orders, we have nevertheless verified that second-order perturbation theory is an adequate approximation in the case of the high-spin d (5) configuration.
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.
Ray, Kallol; Debeer George, Serena; Solomon, Edward I; Wieghardt, Karl; Neese, Frank
2007-01-01
The electronic structures of [M(L(Bu))(2)](-) (L(Bu)=3,5-di-tert-butyl-1,2-benzenedithiol; M=Ni, Pd, Pt, Cu, Co, Au) complexes and their electrochemically generated oxidized and reduced forms have been investigated by using sulfur K-edge as well as metal K- and L-edge X-ray absorption spectroscopy. The electronic structure content of the sulfur K-edge spectra was determined through detailed comparison of experimental and theoretically calculated spectra. The calculations were based on a new simplified scheme based on quasi-relativistic time-dependent density functional theory (TD-DFT) and proved to be successful in the interpretation of the experimental data. It is shown that dithiolene ligands act as noninnocent ligands that are readily oxidized to the dithiosemiquinonate(-) forms. The extent of electron transfer strongly depends on the effective nuclear charge of the central metal, which in turn is influenced by its formal oxidation state, its position in the periodic table, and scalar relativistic effects for the heavier metals. Thus, the complexes [M(L(Bu))(2)](-) (M=Ni, Pd, Pt) and [Au(L(Bu))(2)] are best described as delocalized class III mixed-valence ligand radicals bound to low-spin d(8) central metal ions while [M(L(Bu))(2)](-) (M=Cu, Au) and [M(L(Bu))(2)](2-) (M=Ni, Pd, Pt) contain completely reduced dithiolato(2-) ligands. The case of [Co(L(Bu))(2)](-) remains ambiguous. On the methodological side, the calculation led to the new result that the transition dipole moment integral is noticeably different for S(1s)-->valence-pi versus S(1s)-->valence-sigma transitions, which is explained on the basis of the differences in radial distortion that accompany chemical bond formation. This is of importance in determining experimental covalencies for complexes with highly covalent metal-sulfur bonds from ligand K-edge absorption spectroscopy.
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…
Li, Can; Zhang, Jie; Wu, Hao; Li, Lili; Yang, Caiting; Song, Shushu; Peng, Peike; Shao, Miaomiao; Zhang, Mingming; Zhao, Junjie; Zhao, Ran; Wu, Weicheng; Ruan, Yuanyuan; Wang, Lan; Gu, Jianxin
2017-01-01
Lectin-like oxidized low-density lipoprotein receptor-1 (LOX-1) is a pattern recognition receptor that plays a critical role in vascular diseases and host immune response. Recently, our research discovered that LOX-1 could facilitate the uptake of dying cells and cross-presentation of cellular antigen via binding with heat shock proteins, which have a close relationship with gastric neoplasia. Therefore, we speculated that LOX-1 may serve as an oncogene in gastric cancer (GC) development and progression. In this study, through immunohistochemistry staining assay and cancer-related databases, we found that LOX-1 expression was up-regulated in GC tissues and correlated with a poor prognosis in GC patients. The expression of LOX-1 was an independent prognostic factor for OS in GC patients, and the incorporation of LOX-1 with TNM stage is more accurate for predicting prognosis. Additionally, in vitro study by transwell assay and western blot analysis confirmed that LOX-1 could promote the migration and invasion of GC cells by driving epithelial-mesenchymal transition and PI3K/Akt/GSK3β activation. Taken together, we first explored the expression profiles, clinical significance and biological function of LOX-1 in GC, and these data suggest that LOX-1 may represent a promising prognostic biomarker for GC and offer a novel molecular target for GC therapies. PMID:28345638
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…
NASA Astrophysics Data System (ADS)
Cameron, Andrew Collier
An extrasolar planet will transit the visible hemisphere of its host star if its orbital plane lies sufficiently close to the observer's line of sight. The resulting periodic dips in stellar flux reveal key system parameters, including the density of the host star and, if radial-velocity observations are available, the surface gravitational acceleration of the planet. In this chapter I present the essential methodology for modelling the time-dependent flux variation during a transit, and its use in determining the posterior probability distribution for the physical parameters of the system. Large-scale searches for transiting systems are an efficient way of discovering planets whose bulk densities, and hence compositions, can be accessed if their masses can also be determined. I present algorithms for detrending large ensembles of light curves, for searching for transit-like signals among them. I also discuss methods for identifying diluted stellar eclipsing binaries mimicking planetary transit signals, and validation of transit candidates too faint for radial-velocity follow-up. I review the use of time-resolved spectrophotometry and high-resolution spectroscopy during transits to identify the molecular constituents of exoplanetary atmospheres.
Tian, Dawei; Hu, Hailong; Wu, Changli
2016-01-01
Objective Brain-specific angiogenesis inhibitor 1 (BAI1) was initially described in 1997, and there have since been a number of studies on its expression in different types of cancer. The aim of the present study was to investigate the expression levels of BAI1 in bladder transitional cell carcinoma (BTCC) at different stages and the mechanism by which it inhibits tumor endothelial cell proliferation. Methods Normal bladder mucosa biopsy specimens were obtained as the control group, and human BTCC biopsy specimens were used as the study group. Immunohistochemical assays were used to detect the expression levels of BAI1, vascular endothelial growth factor (VEGF) and mutant p53, in addition to microvessel density (MVD) in the tissues. Western blotting was used to analyze the differential expression of BAI1 in the two samples. Results Statistical analysis was performed, which indicated that BAI1 expression levels in the normal bladder mucosa group were significantly higher than those in the BTCC group and were associated with clinical staging. BAI1 levels in the T1 stage BTCC tissues were higher than those in the T2–4 stage BTCC tissues (P<0.05). BAI1 expression levels were negatively correlated with those of VEGF (r=−0.661, P<0.001), mutant p53 (r=−0.406, P=0.002) and with the MVD (r=−0.675, P<0.001). Conclusions BAI1 may be involved in the negative regulation of BTCC microvascular proliferation, and its expression may be associated with a reduction in p53 mutations.
NASA Astrophysics Data System (ADS)
Britt, D. T.; Yeomans, D.; Housen, K.; Consolmagno, G.
2005-01-01
This data set contains a tabulation of asteroid masses, diameters, and bulk densities compiled by D. T. Britt and published in Table 1 of Britt, et al. (2002) [BRITTETAL2002] in the 'Asteroids III' volume.
Fouad, Nadya A; Bynner, John
2008-01-01
Individuals make choices in, and adjust to, a world of work that is often a moving target. Because work is so central to human functioning, and transitions in and out of work can have major mental health repercussions, the authors argue that applied psychologists in health services need to understand those transitions. This article focuses on the different types of transition throughout a person's working life and the resources needed at different stages to ensure the success of these transitions. The authors start by examining the roles of capability and adaptability in supporting and facilitating adjustment to work transitions and their relation to identity development. They then examine the role of social and institutional contexts in shaping work transitions and their outcomes. The authors focus on voluntary versus involuntary transitions and then broaden the lens in discussing the policy implications of research on work transitions.
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
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…
Tong, Glenna So Ming; Law, Yuen-Chi; Kui, Steven C F; Zhu, Nianyong; Leung, King Hong; Phillips, David Lee; Che, Chi-Ming
2010-06-11
The complexes [Pt(tBu(3)tpy){C[triple bond]C(C(6)H(4)C[triple bond]C)(n-1)R}](+) (n = 1: R = alkyl and aryl (Ar); n = 1-3: R = phenyl (Ph) or Ph-N(CH(3))(2)-4; n = 1 and 2, R = Ph-NH(2)-4; tBu(3)tpy = 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine) and [Pt(Cl(3)tpy)(C[triple bond]CR)](+) (R = tert-butyl (tBu), Ph, 9,9'-dibutylfluorene, 9,9'-dibutyl-7-dimethyl-amine-fluorene; Cl(3)tpy = 4,4',4''-trichloro-2,2':6',2''-terpyridine) were prepared. The effects of substituent(s) on the terpyridine (tpy) and acetylide ligands and chain length of arylacetylide ligands on the absorption and emission spectra were examined. Resonance Raman (RR) spectra of [Pt(tBu(3)tpy)(C[triple bond]CR)](+) (R = n-butyl, Ph, and C(6)H(4)-OCH(3)-4) obtained in acetonitrile at 298 K reveal that the structural distortion of the C[triple bond]C bond in the electronic excited state obtained by 502.9 nm excitation is substantially larger than that obtained by 416 nm excitation. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations on [Pt(H(3)tpy)(C[triple bond]CR)](+) (R = n-propyl (nPr), 2-pyridyl (Py)), [Pt(H(3)tpy){C[triple bond]C(C(6)H(4)C[triple bond]C)(n-1)Ph}](+) (n = 1-3), and [Pt(H(3)tpy){C[triple bond]C(C(6)H(4)C[triple bond]C)(n-1)C(6)H(4)-N(CH(3))(2)-4}](+)/+H(+) (n = 1-3; H(3)tpy = nonsubstituted terpyridine) at two different conformations were performed, namely, with the phenyl rings of the arylacetylide ligands coplanar ("cop") with and perpendicular ("per") to the H(3)tpy ligand. Combining the experimental data and calculated results, the two lowest energy absorption peak maxima, lambda(1) and lambda(2), of [Pt(Y(3)tpy)(C[triple bond]CR)](+) (Y = tBu or Cl, R = aryl) are attributed to (1)[pi(C[triple bond]CR)-->pi*(Y(3)tpy)] in the "cop" conformation and mixed (1)[d(pi)(Pt)-->pi*(Y(3)tpy)]/(1)[pi(C[triple bond]CR)-->pi*(Y(3)tpy)] transitions in the "per" conformation. The lowest energy absorption peak lambda(1) for [Pt(tBu(3)tpy){C[triple bond]C(C(6)H(4)C
Rodrigo-Moreno, Ana; Poschenrieder, Charlotte; Shabala, Sergey
2013-01-01
Transition metals such as Iron (Fe) and Copper (Cu) are essential for plant cell development. At the same time, due their capability to generate hydroxyl radicals they can be potentially toxic to plant metabolism. Recent works on hydroxyl-radical activation of ion transporters suggest that hydroxyl radicals generated by transition metals could play an important role in plant growth and adaptation to imbalanced environments. In this mini-review, the relation between transition metals uptake and utilization and oxidative stress-activated ion transport in plant cells is analyzed, and a new model depicting both apoplastic and cytosolic mode of ROS signaling to plasma membrane transporters is suggested. PMID:23333964
Phase Transitions in Brownian Pumps
NASA Astrophysics Data System (ADS)
Dierl, Marcel; Dieterich, Wolfgang; Einax, Mario; Maass, Philipp
2014-04-01
We study stochastic particle transport between two reservoirs along a channel, where the particles are pumped against a bias by a traveling wave potential. It is shown that phase transitions of period-averaged densities or currents occur inside the channel when exclusion interactions between the particles are taken into account. These transitions reflect those known for the asymmetric simple exclusion process. We argue that their occurrence is a generic feature of Brownian motors operating in open systems.
Chen, Yung-Han; Maity, Amarendra N; Frey, Perry A; Ke, Shyue-Chu
2013-01-16
An "open"-state crystal structure of lysine 5,6-aminomutase suggests that transition to a hypothetical "closed"-state is required to bring the cofactors adenosylcobalamin (AdoCbl) and pyridoxal-5'-phosphate (PLP) and the substrate into proximity for the radical-mediated 1,2-amino group migration. This process is achieved by transaldimination of the PLP-Lys144β internal aldimine with the PLP-substrate external aldimine. A closed-state crystal structure is not available. UV-vis and electron paramagnetic resonance studies show that homologues of substrate D-lysine, 2,5-DAPn, 2,4-DAB, and 2,3-DAPr bind to PLP as an external aldimine and elicit the AdoCbl Co-C bond homolysis and the accumulations of cob(II)alamin and analogue-based radicals, demonstrating the existence of a closed state. (2)H- and (31)P-electron nuclear double resonance studies, supported by computations, show that the position for hydrogen atom abstraction from 2,5-DAPn and 2,4-DAB by the 5'-deoxyadenosyl radical occurs at the carbon adjacent to the imine, resulting in overstabilized radicals by spin delocalization through the imine into the pyridine ring of PLP. These radicals block the active site, inhibit the enzyme, and poise the enzyme into two distinct conformations: for even-numbered analogues, the cob(II)alamin remains proximal to and spin-coupled with the analogue-based radical in the closed state while odd-numbered analogues could trigger the transition to the open state of the enzyme. We provide here direct spectroscopic evidence that strongly support the existence of a closed state and its analogue-dependent transition to the open state, which is one step that was proposed to complete the catalytic turnover of the substrate lysine.
Phase transitions in nuclear matter
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.
Bowen fluorescence in the solar transition region
NASA Technical Reports Server (NTRS)
Raymond, J. C.
1978-01-01
In Bowen fluorescence, a 304-A photon of He II is converted into two optical photons and an EUV photon of O III. The fluorescent contribution to the intensity of the O III 374-A line is a measure of the column density of O III in the solar transition region. Division of the column density into the emission measure derived from other lines of O III allows determination of the electron density. The accuracy of this technique is roughly a factor of 2, which is comparable to the accuracy of the density diagnostics for the solar transition region.
2006-06-09
Podesta for the Heads of Executive Departments and Agencies, “Presidential Transition Guidance,” Nov. 13, 2000. 89 U.S. General Services Administration...2000, presidential election, White House Chief of Staff John Podesta issued a November 13, 2000, memorandum to executive branch agencies stating that
ERIC Educational Resources Information Center
Cassidy, Joan
1998-01-01
Describes two sixth-grade lessons on the work of M. C. Escher: (1) the first lesson instructs students on tessellations, or tiles that interlock in a repeated pattern; (2) the second lesson explores Escher's drawings of transitions from two- to three-dimensional space. (DSK)
Dynamics of a Quantum Phase Transition
Zurek, Wojciech H.; Dorner, Uwe; Zoller, Peter
2005-09-02
We present two approaches to the dynamics of a quench-induced phase transition in the quantum Ising model. One follows the standard treatment of thermodynamic second order phase transitions but applies it to the quantum phase transitions. The other approach is quantum, and uses Landau-Zener formula for transition probabilities in avoided level crossings. We show that predictions of the two approaches of how the density of defects scales with the quench rate are compatible, and discuss the ensuing insights into the dynamics of quantum phase transitions.
Belanzoni, P; Sgamellotti, A; Re, N; Floriani, C
2000-03-20
Density functional calculations were performed on a series of M(OH3)-substituted (M = Ti,V) cyclopolyenes as simple models is metal carbides. We studied the oligomerization of the metal acetylide complexes [MLn]2 (mu-C2) as a possible precursor of these [(OH)3MC]n (n = 4,6) hypothetical species. Special emphasis was placed on the comparison of the main properties of these metal substituted cyclopolyenes with those of the corresponding cyclopolyenes in an attempt to study the effects of the metal substituents on the organic C4 and C6 cyclic moieties. Whereas for the titanium species, the pi system of the polyene moiety is slightly perturbed, the electronic structures and molecular geometries found for the vanadium species suggest a metalla radialene nature for these compounds, with the endocyclic conjugation of carbon-carbon double bonds replaced by an exocyclic arrangement of carbon-metal double bonds.
Analysis of Nuclear Quantum Phase Transitions
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.
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…
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.
Gohr, Sebastian; Hrobárik, Peter; Repiský, Michal; Komorovský, Stanislav; Ruud, Kenneth; Kaupp, Martin
2015-12-24
The four-component matrix Dirac-Kohn-Sham (mDKS) implementation of EPR g- and hyperfine A-tensor calculations within a restricted kinetic balance framework in the ReSpect code has been extended to hybrid functionals. The methodology is validated for an extended set of small 4d(1) and 5d(1) [MEXn](q) systems, and for a series of larger Ir(II) and Pt(III) d(7) complexes (S = 1/2) with particularly large g-tensor anisotropies. Different density functionals (PBE, BP86, B3LYP-xHF, PBE0-xHF) with variable exact-exchange admixture x (ranging from 0% to 50%) have been evaluated, and the influence of structure and basis set has been examined. Notably, hybrid functionals with an exact-exchange admixture of about 40% provide the best agreement with experiment and clearly outperform the generalized-gradient approximation (GGA) functionals, in particular for the hyperfine couplings. Comparison with computations at the one-component second-order perturbational level within the Douglas-Kroll-Hess framework (1c-DKH), and a scaling of the speed of light at the four-component mDKS level, provide insight into the importance of higher-order relativistic effects for both properties. In the more extreme cases of some iridium(II) and platinum(III) complexes, the widely used leading-order perturbational treatment of SO effects in EPR calculations fails to reproduce not only the magnitude but also the sign of certain g-shift components (with the contribution of higher-order SO effects amounting to several hundreds of ppt in 5d complexes). The four-component hybrid mDKS calculations perform very well, giving overall good agreement with the experimental data.
The Quantum Energy Density: Improved E
Krogel, Jaron; Yu, Min; Kim, Jeongnim; Ceperley, David M.
2013-01-01
We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, dened in terms of Hamiltonian components and density operators, returns the correct Hamiltonian when integrated over a volume containing a cluster of particles. This property is demonstrated for a helium-neon \\gas," showing that atomic energies obtained from the energy density correspond to eigenvalues of isolated systems. The formation energies of defects or interfaces are typically calculated as total energy dierences. Using a model of delta-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more eciently with the energy density, since the region of interest is small. We also demonstrate how the energy density correctly transitions to the bulk limit away from the interface where the correct energy is obtainable from a separate total energy calculation.
LATTICE QCD AT FINITE DENSITY.
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}.
Negative refraction using Raman transitions and chirality
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.
Density: A Discovery Approach.
ERIC Educational Resources Information Center
Rieck, William
1994-01-01
Describes an activity that allows students to discover the concept of density and that density is a determining physical property of a pure substance. Makes suggestions to further enhance students' understanding of density. (ZWH)
Origin of cosmological density fluctuations
Carr, B.J.
1984-11-01
The density fluctuations required to explain the large-scale cosmological structure may have arisen spontaneously as a result of a phase transition in the early Universe. There are several ways in which such fluctuations may have ben produced, and they could have a variety of spectra, so one should not necessarily expect all features of the large-scale structure to derive from a simple power law spectrum. Some features may even result from astrophysical amplification mechanisms rather than gravitational instability. 128 references.
NASA Astrophysics Data System (ADS)
vanden-Eijnden, E.
The dynamical behavior of many systems arising in physics, chemistry, biology, etc. is dominated by rare but important transition events between long lived states. For over 70 years, transition state theory (TST) has provided the main theoretical framework for the description of these events [17,33,34]. Yet, while TST and evolutions thereof based on the reactive flux formalism [1, 5] (see also [30,31]) give an accurate estimate of the transition rate of a reaction, at least in principle, the theory tells very little in terms of the mechanism of this reaction. Recent advances, such as transition path sampling (TPS) of Bolhuis, Chandler, Dellago, and Geissler [3, 7] or the action method of Elber [15, 16], may seem to go beyond TST in that respect: these techniques allow indeed to sample the ensemble of reactive trajectories, i.e. the trajectories by which the reaction occurs. And yet, the reactive trajectories may again be rather uninformative about the mechanism of the reaction. This may sound paradoxical at first: what more than actual reactive trajectories could one need to understand a reaction? The problem, however, is that the reactive trajectories by themselves give only a very indirect information about the statistical properties of these trajectories. This is similar to why statistical mechanics is not simply a footnote in books about classical mechanics. What is the probability density that a trajectory be at a given location in state-space conditional on it being reactive? What is the probability current of these reactive trajectories? What is their rate of appearance? These are the questions of interest and they are not easy to answer directly from the ensemble of reactive trajectories. The right framework to tackle these questions also goes beyond standard equilibrium statistical mechanics because of the nontrivial bias that the very definition of the reactive trajectories imply - they must be involved in a reaction. The aim of this chapter is to
Kepler-79's low density planets
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.
A liquid-liquid transition can exist in monatomic transition metals with a positive melting slope
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
A liquid-liquid transition can exist in monatomic transition metals with a positive melting slope
NASA Astrophysics Data System (ADS)
Lee, Byeongchan; Lee, Geun Woo
2016-10-01
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.
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.
Density functional theory for carbon dioxide crystal
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.
Kepler-7b: A Transiting Planet With Unusually Low Density
2010-04-20
the velocity variations are due to a planetary companion. The orbital parameters are listed in Table 2. Allowing the eccentricity to be a free...the determination of the stellar and planetary parameters for Kepler-7 followed exactly the procedures reported in Koch et al. (2010) and Borucki et al...near the end of its life on the main sequence. Key words: planetary systems – stars: individual (Kepler-7, KIC 5780885, 2MASS 19141956+4105233
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.
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.
Topological Lifshitz transitions
NASA Astrophysics Data System (ADS)
Volovik, G. E.
2017-01-01
Different types of Lifshitz transitions are governed by topology in momentum space. They involve the topological transitions with the change of topology of Fermi surfaces, Weyl and Dirac points, nodal lines, and also the transitions between the fully gapped states.
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)
Quantum phase transitions with dynamical flavors
NASA Astrophysics Data System (ADS)
Bea, Yago; Jokela, Niko; Ramallo, Alfonso V.
2016-07-01
We study the properties of a D6-brane probe in the Aharony-Bergman-Jafferis-Maldacena (ABJM) background with smeared massless dynamical quarks in the Veneziano limit. Working at zero temperature and nonvanishing charge density, we show that the system undergoes a quantum phase transition in which the topology of the brane embedding changes from a black hole to a Minkowski embedding. In the unflavored background the phase transition is of second order and takes place when the charge density vanishes. We determine the corresponding critical exponents and show that the scaling behavior near the quantum critical point has multiplicative logarithmic corrections. In the background with dynamical quarks the phase transition is of first order and occurs at nonzero charge density. In this case we compute the discontinuity of several physical quantities as functions of the number Nf of unquenched quarks of the background.
Information geometric density estimation
NASA Astrophysics Data System (ADS)
Sun, Ke; Marchand-Maillet, Stéphane
2015-01-01
We investigate kernel density estimation where the kernel function varies from point to point. Density estimation in the input space means to find a set of coordinates on a statistical manifold. This novel perspective helps to combine efforts from information geometry and machine learning to spawn a family of density estimators. We present example models with simulations. We discuss the principle and theory of such density estimation.
Characteristic length of glass transition
NASA Astrophysics Data System (ADS)
Donth, E.
1996-03-01
The characteristic length of the glass transition (ξ _α ) is based on the concept of cooperatively rearranging regions (CRR's) by Adam & Gibbs (1965): ξ _α is the diameter of one CRR. In the theoretical part of the talk a formula is derived how this length can be calculated from calorimetric data of the transformation interval. The approach is based on fluctuations in natural functional subsystems. The corresponding thermodynamics is represented e.g. in a book of the author (E. Donth, Relaxation and Thermodynamics in Polymers. Glass Transition, Akademie-Verlag, Berlin 1992). A typical value for this length is 3 nanometers. In the experimental part several examples are reported to enlarge the experimental evidence for such a length: Squeezing the glass transition in the amorphous layers of partially crystallized PET (C. Schick, Rostock), glass transition of small-molecule glass formers in a series of nanoscaled pores of porous glasses (F. Kremer, Leipzig), comparison with a concentration fluctuation model in homogeneous polymer mixtures (E.W. Fischer, Mainz), and, from our laboratory, backscaling to ξ _α across the main transition from the entanglement spacing in several amorphous polymers such as PVAC, PS, NR, and some polymer networks. Rouse backscaling was possible in the α β splitting region of several poly(n alkyl methacrylates) resulting in small characteristic lengths of order 1 nanometer near the onset of α cooperativity. In a speculative outlook a dynamic density pattern is presented, having a cellular structure with higher density and lower mobility of the cell walls. It will be explained, with the aid of different thermal expansion of wall and clusters, how the clusters within the cells maintain a certain mobility far below the glass temperature.
Tests and Procedures Bone density test By Mayo Clinic Staff A bone density test determines if you have osteoporosis — a disease that causes bones to ... your bones could be quite weak. A bone density test enhances the accuracy of calculating your risk ...
Intersystem transitions of interstellar carbon monoxide toward zeta Ophiuchi
NASA Technical Reports Server (NTRS)
Federman, S. R.; Cardelli, Jason A.; Sheffer, Yaron; Lambert, David L.; Morton, D. C.
1994-01-01
Absorption from seven intersystem (triplet-singlet) transitions of interstellar (12)CO were detected in ultraviolet spectra of zeta Oph. The observed equivalent widths are approximately consistent with the transitions' predicted f-values and the (12) CO column density derived from the weakest of the observed A-X bands. These unsaturated intersystem transitions provide the opportunity to measure the (12)CO column density for heavily reddened (dense) sight lines. Laboratory measurements of oscillator strengths more precise than available ones will be needed to derive accurate column densities.
Holographic phase transitions at finite chemical potential
NASA Astrophysics Data System (ADS)
Mateos, David; Matsuura, Shunji; Myers, Robert C.; Thomson, Rowan M.
2007-11-01
Recently, holographic techniques have been used to study the thermal properties of Script N = 2 super-Yang-Mills theory, with gauge group SU(Nc) and coupled to Nf << Nc flavours of fundamental matter, at large Nc and large 't Hooft coupling. Here we consider the phase diagram as a function of temperature and baryon chemical potential μb. For fixed μb < NcMq there is a line of first order thermal phase transitions separating a region with vanishing baryon density and one with nonzero density. For fixed μb>Nc Mq there is no phase transition as a function of the temperature and the baryon density is always nonzero. We also compare the present results for the grand canonical ensemble with those for canonical ensemble in which the baryon density is held fixed [1].
Transition physics and scaling overview
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.
ERIC Educational Resources Information Center
Kellems, Ryan, Comp.; Morningstar, Mary E., Comp.
2009-01-01
The Tips for Transition contains 134 Transition Tips submitted from all over the country by practitioners. The purpose of the Tips was to identify grassroots transition practices being used by practitioners. Tips are categorized into the following domains: (1) Transition Planning; (2) Student Involvement; (3) Family Involvement; (4) Curriculum and…
Oxides having high energy densities
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.
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.
Partition Density Functional Theory
NASA Astrophysics Data System (ADS)
Wasserman, Adam
2012-02-01
Partition Density Functional Theory (PDFT) is a formally exact method for obtaining molecular properties from self-consistent calculations on isolated fragments [1,2]. For a given choice of fragmentation, PDFT outputs the (in principle exact) molecular energy and density, as well as fragment densities that sum to the correct molecular density. I describe our progress understanding the behavior of the fragment energies as a function of fragment occupations, derivative discontinuities, practical implementation, and applications of PDFT to small molecules. I also discuss implications for ground-state Density Functional Theory, such as the promise of PDFT to circumvent the delocalization error of approximate density functionals. [4pt] [1] M.H. Cohen and A. Wasserman, J. Phys. Chem. A, 111, 2229(2007).[0pt] [2] P. Elliott, K. Burke, M.H. Cohen, and A. Wasserman, Phys. Rev. A 82, 024501 (2010).
Why Density Dependent Propulsion?
NASA Technical Reports Server (NTRS)
Robertson, Glen A.
2011-01-01
In 2004 Khoury and Weltman produced a density dependent cosmology theory they call the Chameleon, as at its nature, it is hidden within known physics. The Chameleon theory has implications to dark matter/energy with universe acceleration properties, which implies a new force mechanism with ties to the far and local density environment. In this paper, the Chameleon Density Model is discussed in terms of propulsion toward new propellant-less engineering methods.
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.
Chien, M.C.H.; Monroy, M.R.
1986-01-01
The Liquid density predicted by the Peng-Robinson (P-R) equation of state is often off by 10% or more at temperature and pressure conditions encountered in most reservoirs. To improve the density predictions, two new density correlations have been developed. The first correlation is based on the chain-of-rotators (COR) equation of state and the second is based on the three-parameter Peng-Robinson (PR3) equation of state. The COR correlation is applicable to wider pressure and temperature ranges, but is computationally expensive. It is suited for interpreting fluid-analysis data, where no extensive phase-behavior calculations are needed. On the other hand, the PR3 correlation is more limited in its application range, but is computationally more efficient. It is particularly suited for compositional reservoir simulation where many density calculations are repeatedly carried out. In general, both correlations are comparable to the Standing-Katz correlation for liquid-density calculation and comparable to the P-R equation of state for vapor-density calculation. However, they are superior to the Standing-Katz correlation for liquid mixtures near critical points or liquid mixtures at high pressures. Overall, the COR equation of state gives an average prediction error of 1.9% for liquid densities and 2.7% for vapor densities, and the PR3 gives an average prediction error of less than 2% for both liquid and vapor densities.
Visualization of electronic density
Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; ...
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.
Energy density fluctuations in early universe
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.
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.
Stiffness transition in anisotropic fiber nets
NASA Astrophysics Data System (ADS)
Åström, J. A.; Sunil Kumar, P. B.; Karttunen, Mikko
2012-08-01
We demonstrate the existence of a percolationlike stiffness transition in fiber networks with a bidisperse orientation distribution and with fiber densities clearly above the geometrical and the ordinary stiffness transition. The fibers are oriented parallel and perpendicular to a strain direction and they have a large fiber aspect ratio. The stiffness K of the fiber nets can be described by a scaling relation, K∝ταg[(ɛ-ɛc)/τ-β], where τ is the fraction of fibers parallel to strain. g is a scaling function that is roughly described by a power law g(x)∝xγ for stiffness above the transition and by a constant below the transition. The transition point is characterized by qualitative changes in the distribution of the elastic deformation energy of the fibers, the deformation mode of the fibers, the effective Poisson ratio of the nets, the distribution of elastic energy on fibers and cross links, and the ratio of elastic and viscous dissipation energy. This transition opens the possibility of extreme stiffness variations with minimal mesh manipulations in the vicinity of the transition (i.e., a stiffness gate). It is possible that this transition affects the mechanical behavior of the cytoskeleton in cells.
Density-dependent covariant energy density functionals
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.
Gas turbine combustor transition
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.
Gas turbine combustor transition
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.
Entanglement transitions in random definite particle states
Vijayaraghavan, Vikram S.; Bhosale, Udaysinh T.; Lakshminarayan, Arul
2011-09-15
Entanglements within qubits are studied for the subspace of definite particle states or definite number of up spins. A transition from an algebraic decay of entanglement within two qubits with the total number N of qubits to an exponential one when the number of particles is increased from two to three is studied in detail. In particular the probability that the concurrence is nonzero is calculated using statistical methods and is shown to agree with numerical simulations. Further entanglement within a block of m qubits is studied using the log-negativity measure, which indicates that a transition from algebraic to exponential decay occurs when the number of particles exceeds m. Several algebraic exponents for the decay of the log negativity are analytically calculated. The transition is shown to be possibly connected to the changes in the density of states of the reduced density matrix, which has a divergence at the zero eigenvalue when the entanglement decays algebraically.
Density dependent neurodynamics.
Halnes, Geir; Liljenström, Hans; Arhem, Peter
2007-01-01
The dynamics of a neural network depends on density parameters at (at least) two different levels: the subcellular density of ion channels in single neurons, and the density of cells and synapses at a network level. For the Frankenhaeuser-Huxley (FH) neural model, the density of sodium (Na) and potassium (K) channels determines the behaviour of a single neuron when exposed to an external stimulus. The features of the onset of single neuron oscillations vary qualitatively among different regions in the channel density plane. At a network level, the density of neurons is reflected in the global connectivity. We study the relation between the two density levels in a network of oscillatory FH neurons, by qualitatively distinguishing between three regions, where the mean network activity is (1) spiking, (2) oscillating with enveloped frequencies, and (3) bursting, respectively. We demonstrate that the global activity can be shifted between regions by changing either the density of ion channels at the subcellular level, or the connectivity at the network level, suggesting that different underlying mechanisms can explain similar global phenomena. Finally, we model a possible effect of anaesthesia by blocking specific inhibitory ion channels.
Holographic Dark Energy Density
NASA Astrophysics Data System (ADS)
Saadat, Hassan
2011-06-01
In this article we consider the cosmological model based on the holographic dark energy. We study dark energy density in Universe with arbitrary spatially curvature described by the Friedmann-Robertson-Walker metric. We use Chevallier-Polarski-Linder parametrization to specify dark energy density.
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)
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.
The QCD phase transitions: From mechanism to observables
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.
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.
... fix that! Keep reading… Back to top IDEA’s Definition of Transition Services Any discussion of transition services ... from special education. Back to top Considering the Definition A number of key words in the definition ...
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.
Cosmological phase transitions
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.
Transition: Preschool to Kindergarten
ERIC Educational Resources Information Center
Arizona Department of Education, 2007
2007-01-01
Transition is movement or change without interruption. It should be a smooth flow from one place or condition to another. While the transition plan for a student receiving special education services is designed to prepare him or her for life after high school, transition can start when a child enters preschool. The second of six distinct stages of…
ERIC Educational Resources Information Center
Wallace, Teri, Ed.; And Others
1992-01-01
This feature issue of a quarterly bulletin on community integration addresses the topic of transition services for preparing youth with disabilities for adult community living. It contains articles with the following titles and authors: "Transition: The Next Five Years" (David R. Johnson and others); "Transition Policy in the 1990s:…
Strongly Interacting Matter at High Energy Density
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.
Joint density of states in low dimensional semiconductors
NASA Astrophysics Data System (ADS)
Cabrera, C. I.; Contreras-Solorio, D. A.; Hernández, L.
2016-02-01
We present a different approach to evaluate density of states for quasi-bidimensional systems, which bonds density of states in the confinement direction with in-plane 2D density of states. Applying the convolution operation, we propose an accurately mathematical expression that combines directly the valence band and conduction band density of states functions to generate a joint density of states for direct transitions. When considering low dimensional semiconductors, another expression is found which shows that the density of states for electrons (holes) can be calculated by convolution operations between the confinement direction and in-plane electron (hole) density of states. Using both expressions, we have calculated the quantum well and superlattice absorption coefficient, resulting in positive alignment with experimental data. A more complete description of physical absorption is achieved with this new approach.
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.
Transit pricing and performance
Pickerell, D.H.; Abkowitz, M.; Tozzi, J.; McCord, M.R.; Cheng, L.H.
1986-01-01
The 9 papers in the report deal with the following areas: Federal operating assistance for urban mass transit; a decade of experience; transit route characteristics and headway-based reliability control; day-of-week and part-of-month variation in bus ridership; job satisfaction and transit operator recognition programs; results of a survey of muni operators; bus marketing costs: the experience of 18 section 15 reporters from 1981 to 1983; prospects for differential transit pricing in the United States; an initial analysis of total factor productivity for public-transit coordination of transportation resources: the Georgia experience; absenteeism, accidents, and attrition: part-time versus full-time bus drivers.
Astrophysical Implications of the QCD Phase Transition
Schaffner-Bielich, J.; Sagert, I.; Hempel, M.; Pagliara, G.; Fischer, T.; Mezzacappa, Anthony; Thielemann, Friedrich-Karl W.; Liebendoerfer, Matthias
2009-01-01
The possible role of a first order QCD phase transition at nonvanishing quark chemical potential and temperature for cold neutron stars and for supernovae is delineated. For cold neutron stars, we use the NJL model with a nonvanishing color superconducting pairing gap, which describes the phase transition to the 2SC and the CFL quark matter phases at high baryon densities. We demonstrate that these two phase transitions can both be present in the core of neutron stars and that they lead to the appearance of a third family of solution for compact stars. In particular, a core of CFL quark matter can be present in stable compact star configurations when slightly adjusting the vacuum pressure to the onset of the chiral phase transition from the hadronic model to the NJL model. We show that a strong first order phase transition can have a strong impact on the dynamics of core collapse supernovae. If the QCD phase transition sets in shortly after the first bounce, a second outgoing shock wave can be generated which leads to an explosion. The presence of the QCD phase transition can be read off from the neutrino and antineutrino signal of the supernova.
Simplified lattice model for polypeptide fibrillar transitions
NASA Astrophysics Data System (ADS)
Xiao, Xuhui; Wu, Ming-Chya
2014-10-01
Polypeptide fibrillar transitions are studied using a simplified lattice model, modified from the three-state Potts model, where uniform residues as spins, placed on a cubic lattice, can interact with neighbors to form coil, helical, sheet, or fibrillar structure. Using the transfer matrix method and numerical calculations, we analyzed the partition function and construct phase diagrams. The model manifests phase transitions among coil, helix, sheet, and fibril through parameterizing bond coupling energy ɛh,ɛs,ɛf, structural entropies sh,ss,sf of helical, sheet, and fibrillar states, and number density ρ. The phase diagrams show the transition sequence is basically governed by ɛh, ɛs, and ɛf, while the transition temperature is determined by the competition among ɛh, ɛs, and ɛf, as well as sh, ss, sf, and ρ. Furthermore, the fibrillation is accompanied with an abrupt phase transition from coil, helix, or sheet to fibril even for short polypeptide length, resembling the feature of nucleation-growth process. The finite-size effect in specific heat at transitions for the nonfibrillation case can be described by the scaling form of lattice model. With rich phase-transition properties, our model provides a useful reference for protein aggregation experiments and modeling.
Density Functionals with Broad Applicability in Chemistry
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
... density test; Bone densitometry; DEXA scan; DXA; Dual-energy x-ray absorptiometry; p-DEXA; Osteoporosis-BMD ... most common and accurate way uses a dual-energy x-ray absorptiometry (DEXA) scan. DEXA uses low- ...
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)
Critical Density Interaction Studies
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.
... bone the higher the risk of fractures. A bone scan, along with a patient's medical history, is a ... and whether any preventative treatment is needed. A bone density scan has the advantage of being painless and exposing ...
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)
Numerical estimation of densities
NASA Astrophysics Data System (ADS)
Ascasibar, Y.; Binney, J.
2005-01-01
We present a novel technique, dubbed FIESTAS, to estimate the underlying density field from a discrete set of sample points in an arbitrary multidimensional space. FIESTAS assigns a volume to each point by means of a binary tree. Density is then computed by integrating over an adaptive kernel. As a first test, we construct several Monte Carlo realizations of a Hernquist profile and recover the particle density in both real and phase space. At a given point, Poisson noise causes the unsmoothed estimates to fluctuate by a factor of ~2 regardless of the number of particles. This spread can be reduced to about 1dex (~26 per cent) by our smoothing procedure. The density range over which the estimates are unbiased widens as the particle number increases. Our tests show that real-space densities obtained with an SPH kernel are significantly more biased than those yielded by FIESTAS. In phase space, about 10 times more particles are required in order to achieve a similar accuracy. As a second application we have estimated phase-space densities in a dark matter halo from a cosmological simulation. We confirm the results of Arad, Dekel & Klypin that the highest values of f are all associated with substructure rather than the main halo, and that the volume function v(f) ~f-2.5 over about four orders of magnitude in f. We show that a modified version of the toy model proposed by Arad et al. explains this result and suggests that the departures of v(f) from power-law form are not mere numerical artefacts. We conclude that our algorithm accurately measures the phase-space density up to the limit where discreteness effects render the simulation itself unreliable. Computationally, FIESTAS is orders of magnitude faster than the method based on Delaunay tessellation that Arad et al. employed, making it practicable to recover smoothed density estimates for sets of 109 points in six dimensions.
NASA Technical Reports Server (NTRS)
Mueller, A. C.
1977-01-01
An atmospheric model developed by Jacchia, quite accurate but requiring a large amount of computer storage and execution time, was found to be ill-suited for the space shuttle onboard program. The development of a simple atmospheric density model to simulate the Jacchia model was studied. Required characteristics including variation with solar activity, diurnal variation, variation with geomagnetic activity, semiannual variation, and variation with height were met by the new atmospheric density model.
Population Density Modeling Tool
2014-02-05
of fatalities per loss. (2) where: POCA = Probability of Casualty (fatalities per loss) LCA = Lethal Crash Area of Aircraft (square...miles) Population Density = The average population density within the Potential Crash Area (PCA) (people per square miles) The LCA ...component in equation 2 has been previously calculated in the 3PRAT. The methodology used to determine the LCA is outlined in the report: Crash Lethality
Transit times in turbulent flows.
Pécseli, H L; Trulsen, J
2010-04-01
Statistics of the motion of passively convected point particles in turbulent flows are studied. The database used is obtained by direct numerical solution of the Navier-Stokes equation. We estimate the probability distribution of the transit times of such particles through reference volumes with given forms and sizes. A selected position within the reference volume is moving with the local flow velocity, thus determining the motion of the entire surface. The transit time is defined as the interval between entrance and exit times of surrounding particles convected through the volume by the turbulent motions. Spherical as well as hemispherical surfaces are studied. Scale sizes in the inertial as well as in the viscous subranges of the turbulence are considered. Simple, and seemingly universal, scaling laws are obtained for the probability density of the transit times in terms of the basic properties of the turbulent flow and the geometry. In the present formulation, the results of the analysis are relevant for chemical reactions, but also for understanding details of the feeding rate of micro-organisms in turbulent waters, for instance.
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.
The Quantum Hall Liquid to Insulator Transitions.
NASA Astrophysics Data System (ADS)
Shahar, Dan
Among the stable phases known to exist in a two dimensional electronic system (2DES), the metallic phase is conspicuously missing. Nonetheless, metallic behavior characterized by finite conductivity as the temperature Tto 0, can be observed at local, isolated points. These are the critical points of quantum phase transitions separating the various stable phases. Although these phase transitions occur at T = 0 and are completely governed by quantum mechanical rules, the theoretical understanding of them is mainly in a critical phenomena framework, that is largely analogous to that used to describe traditional, thermodynamic, phase transitions. The purpose of this dissertation is to report on the identification and characterization of a new family of quantum transitions, between the quantum Hall effect and an insulating phase. In these transitions, the system is driven between a quantum Hall liquid and an insulating phase by changing the externally applied magnetic field (B), or the electronic density, n. We conducted a comprehensive, systematic experiment that virtually encompasses the full range of sample quality available to date. In all, 70 samples were prepared and studied, many at very low T ( >20 mK) and high B (<15.5 T). We studied systematically the transport near the transitions both, in the Ohmic, and non-Ohmic, high current, regimes. For each transition studied a clear, temperature independent, transition B field that separates the QHE liquid state and the insulating phase can be unambiguously determined. We find that despite the large disparity in the properties of our samples, the transport behavior near the transition points is virtually indistinguishable from sample to sample. In particular, the resistivity value at the transition point is found to be universal, and close to the quantum unit of resistance, h/e^2. Also, the behavior of the systems upon approaching the transitions obeys scaling rules with the same critical exponents for all the
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).
Intermolecular forces and the glass transition.
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.
Distribution of current in nonequilibrium diffusive systems and phase transitions.
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.
Distribution of current in nonequilibrium diffusive systems and phase transitions
NASA Astrophysics Data System (ADS)
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.
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.
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).
Cavity QED of the graphene cyclotron transition.
Hagenmüller, David; Ciuti, Cristiano
2012-12-28
We investigate theoretically the cavity quantum electrodynamics of the cyclotron transition for Dirac fermions in graphene. We show that the ultrastrong coupling regime characterized by a vacuum Rabi frequency comparable or even larger than the transition frequency can be obtained for high enough filling factors of the graphene Landau levels. Important qualitative differences occur with respect to the corresponding physics of massive electrons in a semiconductor quantum well. In particular, an instability for the ground state analogous to the one occurring in the Dicke model is predicted for an increasing value of the electron density.
Dynamics and diffusion mechanism of low-density liquid silicon
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.
Dynamics and diffusion mechanism of low-density liquid silicon
Shen, B.; Wang, Z. Y.; Dong, F.; ...
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
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\
Pseudopotentials from electron density
NASA Astrophysics Data System (ADS)
Nagy, Á.; Andrejkovics, I.
1996-05-01
A method is introduced that allows the construction of pseudopotentials in the density-functional theory. This method is based on a procedure worked out by one of the authors [J. Phys. B 26, 43 (1993); Philos. Mag. B 69, 779 (1994)] for determining Kohn-Sham potentials, one-electron orbitals, and energies from the electron density. The Hartree-Fock densities of Bunge, Barrientos, and Bunge [At. Data Nucl. Data Tables 53, 114 (1993)] are used to obtain the Kohn-Sham potentials of the Li, Na, and K atoms, and then Phillips-Kleinman-type [Phys. Rev. 116, 287 (1959); 118, 1153 (1960)] pseudopotentials are calculated. The arbitrariness of the pseudo-orbital is removed by minimization of the kinetic energy.
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.
McCall, G.H.
1988-01-01
During the past few years techniques have been developed for producing pinches in solid deuterium. The conditions which exist in these plasmas are quiet different from those produced earlier. The pinch is formed from a fiber of solid deuterium rather than from a low density gas, and the current is driven by a low impedance, high voltage pulse generator. Because of the high initial density, it is not necessary to compress the pinch to reach thermonuclear conditions, and the confinement time required for energy production is much shorter than for a gas. The experimental results, which have been verified by experiments performed at higher current were quite surprising and encouraging. The pinch appeared to be stable for a time much longer than the Alfven radial transit time. In this paper, however, I argue that the pinch is not strictly stable, but it does not appear to disassemble in a catastrophic fashion. It appears that there may be a distinction between stability and confinement in the high density pinch. In the discussion below I will present the status of the high density Z-pinch experiments at laboratories around the world, and I will describe some of the calculational and experimental results. I will confine my remarks to recent work on the high density pinch. 17 refs. 10 figs.
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.
NASA Astrophysics Data System (ADS)
Zuker, A. P.
2001-08-01
It is shown that nuclear level densities in a finite space are described by a continuous binomial function, determined by the first three moments of the Hamiltonian, and the dimensionality of the underlying vector space. Experimental values for 55Mn, 56Fe, and 60Ni are very well reproduced by the binomial form, which turns out to be almost perfectly approximated by Bethe's formula with backshift. A proof is given for which binomial densities reproduce the low moments of Hamiltonians of any rank: A strong form of the famous central limit result of Mon and French. Conditions under which the proof may be extended to the full spectrum are examined.
Density matrix perturbation theory.
Niklasson, Anders M N; Challacombe, Matt
2004-05-14
An orbital-free quantum perturbation theory is proposed. It gives the response of the density matrix upon variation of the Hamiltonian by quadratically convergent recursions based on perturbed projections. The technique allows treatment of embedded quantum subsystems with a computational cost scaling linearly with the size of the perturbed region, O(N(pert.)), and as O(1) with the total system size. The method allows efficient high order perturbation expansions, as demonstrated with an example involving a 10th order expansion. Density matrix analogs of Wigner's 2n+1 rule are also presented.
Holographic charge density waves
NASA Astrophysics Data System (ADS)
Donos, Aristomenis; Gauntlett, Jerome P.
2013-06-01
We show that strongly coupled holographic matter at finite charge density can exhibit charge density wave phases which spontaneously break translation invariance while preserving time-reversal and parity invariance. We show that such phases are possible within Einstein-Maxwell-dilaton theory in general spacetime dimensions. We also discuss related spatially modulated phases when there is an additional coupling to a second vector field, possibly with nonzero mass. We discuss how these constructions, and others, should be associated with novel spatially modulated ground states.
NASA Astrophysics Data System (ADS)
Hansteen, V.; Murdin, P.
2000-11-01
The SOLAR TRANSITION REGION comprises the PLASMA between the CHROMOSPHERE and the CORONA. In both of these regions the temperature is fairly uniform. The transition region, by contrast, is believed to be characterized by a very steep temperature rise from a chromospheric temperature of slightly less than 104 K to coronal temperatures on the order of 106 K. The goal of modeling the transition regi...
Validation of density-functional versus density-functional+U approaches for oxide ultrathin films
NASA Astrophysics Data System (ADS)
Barcaro, Giovanni; Thomas, Iorwerth Owain; Fortunelli, Alessandro
2010-03-01
A comparison between available experimental information and the predictions of density-functional and density-functional+U approaches is presented for oxide ultrathin films grown on single-crystal metal surfaces. Prototypical examples of monolayer phases of an ionic oxide (ZnO), a late transition metal oxide (NiO), and an early transition metal oxide (TiO2) are considered. The aim is to validate the theoretical approaches, focusing on the prediction of structural features and the reproduction of scanning tunneling microscopy images, rationalized in terms of the local density of states of the systems. It is found that it is possible to reasonably estimate the optimal lattice constant of ultrathin supported films and that the inclusion of the Hubbard U term appreciably improves the accuracy of theoretical predictions, especially in the case of nonpolar ultrathin phases of a transition metal oxide. Moreover, the optimal value of U for the oxide layer at the interface with the metal support is found to differ from that appropriate for the bulk oxide, as a consequence of the intermixing of oxide and support electronic states and screening effects.
Suppression of Density Fluctuations in a Quantum Degenerate Fermi Gas
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.
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.
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…
Multiple density layered insulator
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.
Multiple density layered insulator
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.
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.
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[From epidemiological transition to health transition].
Meslé, F; Vallin, J
2007-12-01
The "Epidemiological Transition" concept proposed by Abdel Omran in 1971 was the first theory attempting to explain the extraordinary progess that industrialized countries have achieved in health since the 18th century. Within the broader framework of the demographic transition, an important implication of this concept was that life expectancy in modern societies would converge toward limits determined by the new epidemiological conditions. In the ensuing decades, however the convergence process appears to have stopped as a result of a number of setbacks including the health crisis in Eastern Europe and AIDS in Africa. These setbacks do not fundamentally contradict the theory. A much greater contradiction was the unexpected dramatic decrease in cardiovascular disease that began as early as the 70s and had a major positive impact on life expectancy. Based on the concept of "Health Transition" described by Julio Frenk et al., we propose a complete revision of the health implications of the demographic transition based the idea of successive cycles of divergences/convergences induced by the appearance and generalization of major breakthroughs in health technologies and strategies. Three such cycles can be clearly identified on an international level corresponding to control of infectious then cardiovascular diseases, and perhaps most recently to the initial successes achieved in the field of ageing.
Spin transition zone in Earth's lower mantle
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.
Skyrmion Approach to Finite Density and Temperature
NASA Astrophysics Data System (ADS)
Park, Byung-Yoon; Riska, D. O.
We review an approach, developed over the past few years, to describe hadronic matter at finite density and temperature, whose underlying theoretical framework is the Skyrme model, an effective low energy theory rooted in large Nc QCD. In this approach matter is described by various crystal structures of skyrmions, classical topological solitons carrying baryon number, from which conventional baryons appear by quantization. Chiral and scale symmetries play a crucial role in the dynamics as described by pion, dilaton and vector meson degrees of freedom. When compressed or heated skyrmion matter describes a rich phase diagram which has strong connections with the confinement/deconfinement phase transition.
Transitional Division Algorithms.
ERIC Educational Resources Information Center
Laing, Robert A.; Meyer, Ruth Ann
1982-01-01
A survey of general mathematics students whose teachers were taking an inservice workshop revealed that they had not yet mastered division. More direct introduction of the standard division algorithm is favored in elementary grades, with instruction of transitional processes curtailed. Weaknesses in transitional algorithms appear to outweigh…
Expanding Views on Transition.
ERIC Educational Resources Information Center
Repetto, Jeanne B.; Correa, Vivian I.
1996-01-01
This position paper proposes an expanded definition of transition, based on common components of early childhood and secondary perspectives. It advocates for a seamless model of transition service delivery for students with disabilities, including program planning, from birth through age 21. The model addresses curriculum, location of services,…
ERIC Educational Resources Information Center
Repetto, Jeanne B.
2003-01-01
Discussion of transition for students with disabilities emphasizes transition skills needed for life beyond work. The importance of assisting students in planning for their life roles as workers, family members, friends, consumers, and community members is discussed. Suggestions are offered to better prepare students for all their life roles by…
Modeling the transition region
NASA Astrophysics Data System (ADS)
Singer, Bart A.
1994-04-01
The calculation of engineering flows undergoing laminar-turbulent transition presents special problems. Mean-flow quantities obey neither the fully laminar nor the fully turbulent correlations. In addition, local maxima in skin friction, wall temperature, and heat transfer often occur near the end of the transition region. Traditionally, modeling this region has been important for the design of turbine blades, where the transition region is long in relation to the chord length of the blade. More recently, the need for better transition-region models has been recognized by designers of hypersonic vehicles where the high Mach number, the low Reynolds number, and the low-disturbance flight environment emphasize the importance of the transition region. Needless to say, a model that might work well for the transitional flows typically found in gas turbines will not necessarily work well for the external surface of a hypersonic vehicle. In Section 2 of this report, some of the important flow features that control the transition region will be discussed. In Section 3, different approaches to the modeling problem will be summarized and cataloged. Fully turbulent flow models will be discussed in detail in Section 4; models specifically designed for transitional flow, in Section 5; and the evaluation of models, in Section 6.
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,…
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…
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…
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…
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…
Transition Coordinators: Define Yourselves.
ERIC Educational Resources Information Center
Asselin, Susan B.; Todd-Allen, Mary; deFur, Sharon
1998-01-01
Describes a technique that was used successfully to identify the changing roles and responsibilities of special educators as transition coordinators. The Developing a Curriculum (DACUM) model uses people who are currently working in the occupation to define job responsibilities. The duties of a transition coordinator are identified. (CR)
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, 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.
Quantum phase transition in a Dp-Dq system
NASA Astrophysics Data System (ADS)
Pal, Shesansu Sekhar
2010-10-01
Using the top-down approach, we study intersecting Dp-Dq brane configuration in string theory and find examples, where there can be a quantum phase transition at zero temperature induced by the violation of the Breitenlohner-Freedman bound at IR, which is done essentially by a combination of charge density and magnetic fields. In particular, there exists a Berezinskii-Kosterlitz-Thouless (BKT) type of transition for D3-D5 and D5-D5 systems. The study of the BKT type of transition is initiated by Jensen et al. [Phys. Rev. Lett. 105, 041601 (2010)PRLTAO0031-900710.1103/PhysRevLett.105.041601] for a D3-D5 system with nonzero charge density and a magnetic field. Here, we show that one can have the BKT transition for a D3-D5 system even in the absence of charge density but requires multiple magnetic fields. In this case the field theory lives in 2+1 dimensions, whereas for the D5-D5 type, the transition requires the presence of both the charge density and magnetic fields and the dual field theory lives on a 3+1 dimensional spacetime. We also study the D3-D7 system but it does not show the BKT type of transition.
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.
Transit probabilities for debris around white dwarfs
NASA Astrophysics Data System (ADS)
Lewis, John Arban; Johnson, John A.
2017-01-01
The discovery of WD 1145+017 (Vanderburg et al. 2015), a metal-polluted white dwarf with an infrared-excess and transits confirmed the long held theory that at least some metal-polluted white dwarfs are actively accreting material from crushed up planetesimals. A statistical understanding of WD 1145-like systems would inform us on the various pathways for metal-pollution and the end states of planetary systems around medium- to high-mass stars. However, we only have one example and there are presently no published studies of transit detection/discovery probabilities for white dwarfs within this interesting regime. We present a preliminary look at the transit probabilities for metal-polluted white dwarfs and their projected space density in the Solar Neighborhood, which will inform future searches for analogs to WD 1145+017.
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.
Fast radial flows in transition disk holes
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.
Airborne Crowd Density Estimation
NASA Astrophysics Data System (ADS)
Meynberg, O.; Kuschk, G.
2013-10-01
This paper proposes a new method for estimating human crowd densities from aerial imagery. Applications benefiting from an accurate crowd monitoring system are mainly found in the security sector. Normally crowd density estimation is done through in-situ camera systems mounted on high locations although this is not appropriate in case of very large crowds with thousands of people. Using airborne camera systems in these scenarios is a new research topic. Our method uses a preliminary filtering of the whole image space by suitable and fast interest point detection resulting in a number of image regions, possibly containing human crowds. Validation of these candidates is done by transforming the corresponding image patches into a low-dimensional and discriminative feature space and classifying the results using a support vector machine (SVM). The feature space is spanned by texture features computed by applying a Gabor filter bank with varying scale and orientation to the image patches. For evaluation, we use 5 different image datasets acquired by the 3K+ aerial camera system of the German Aerospace Center during real mass events like concerts or football games. To evaluate the robustness and generality of our method, these datasets are taken from different flight heights between 800 m and 1500 m above ground (keeping a fixed focal length) and varying daylight and shadow conditions. The results of our crowd density estimation are evaluated against a reference data set obtained by manually labeling tens of thousands individual persons in the corresponding datasets and show that our method is able to estimate human crowd densities in challenging realistic scenarios.
Directional Acoustic Density Sensor
2010-09-13
fluctuations of fluid density at a point . (2) DESCRIPTION OF THE PRIOR ART [0004] Conventional vector sensors measure particle velocity, v (vx,Vytvz...dipole-type or first order sensor that is realized by measuring particle velocity at a point , (which is the vector sensor sensing approach for...underwater sensors), or by measuring the gradient of the acoustic pressure at two closely spaced (less than the wavelength of an acoustic wave) points as it
Method to reduce dislocation density in silicon using stress
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.
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.
Spin Density Wave Phase Diagram in Thin Cr(110) Films
NASA Astrophysics Data System (ADS)
Rotenberg, Eli; Freelon, B. K.; Koh, H.; Rossnagel, K.; Kevan, S. D.
2004-03-01
Using angle-resolved photoemission, we have mapped the antiferromagnetic phase diagram of Cr(110) thin films grown on Mo(110) and W(110) substrates systematically as a function of both film thickness and temperature. We find commensurate and incommensurate spin density wave and paramagnetic phases that are separated by nearly continuous transitions. We determine how the spin density wave band gap evolves near the Fermi level through these phases. Our results suggest a simple model to explain the delicate interplay between commensurate and incommensurate phases that involves a balance between spin density wave stabilization energy and surface and interface magnetic anisotropies.
Integrated data analysis at TJ-II: The density profile
Milligen, B. Ph. van; Estrada, T.; Ascasibar, E.; Tafalla, D.; Lopez-Bruna, D.; Fraguas, A. Lopez; Jimenez, J. A.; Garcia-Cortes, I.; Dinklage, A.; Fischer, R.
2011-07-15
An integrated data analysis system based on Bayesian inference has been developed for the TJ-II stellarator. It reconstructs the electron density profile at a single time point, using data from interferometry, reflectometry, Thomson scattering, and the Helium beam, while providing a detailed error analysis. In this work, we present a novel analysis of the ambiguity inherent in profile reconstruction from reflectometry and show how the integrated data analysis approach elegantly resolves it. Several examples of the application of the technique are provided, in both low-density discharges with and without electrode biasing, and in high-density discharges with an (L-H) confinement transition.
Chemical Signposts in Transition Disks
NASA Astrophysics Data System (ADS)
Cleeves, I.; Bergin, E. A.; Fogel, J.
2011-05-01
In the era of the Kepler Mission, the detection of numerous multi-planet systems has demonstrated that planet-formation appears to be a rather ubiquitous phenomenon. Such systems are believed to form from nascent protoplanetary disks, whose environment sets the stage for initial planetary chemical composition and evolution. However, disk systems typically vary by orders of magnitude in radiation field, densities and temperatures, and thus complex disk models are necessary to fully understand this unique chemical environment. Further evidence for disks as progenitors to planetary systems comes from Spitzer surveys of young disk systems, which have revealed a class of objects known as ``transition disks''. These systems appear to have inner voids and gaps in the dust opacity, possibly indicative of planet evolution and disk clearing. This physical evolution in the dust disk will significantly impact its chemical nature, and therefore these potentially planet-forming systems in ``transition'' should have unique chemical signatures. We predict one such signature to be an active chemistry at the wall interface where the conditions are such that the disk is both heated and optically thick to the photo-dissociating UV. The net result is a wide variety of gas-phase molecules, appearing in line emission as bright molecular rings far from the central star. This behavior should also reveal a wealth of information about the physical conditions in this actively evolving zone between the inner ``cleared'' disk and the massive outer disk. For this presentation I will discuss the features of our disk chemical model pipeline and select model results of transition disk systems. I will also highlight the exciting future of protoplanetary disk chemistry in the era of ALMA, which will truly revolutionize our understanding of the chemical nature of disks.
Transition Implementation Guide. Instructor Materials.
ERIC Educational Resources Information Center
Boyer-Stephens, Arden, Ed.
This transition model, called Guiding Education toward Adult Roles for Success (GEARS), provides a comprehensive framework from which transition services and programs can evolve. Three components of transition services are considered: transition partners, the transition process, and adult outcomes. After an introduction, the report's second…
Gedanken densities and exact constraints in density functional theory
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.
Spatial Density Maps from a Debris Cloud
NASA Astrophysics Data System (ADS)
Healy, L.; Kindl, S.; Binz, C.
2016-09-01
A debris cloud from a fragmentation on orbit may be modeled by transformation of variables from the instantaneous velocity distribution at the fragmentation time to the spatial distribution at some elapsed time later. There are no Gaussian distributions assumed and the evolution map is quite nonlinear, being derived from the solution of the Lambert, two-point boundary value, problem and the state transition matrix for unperturbed propagation, so the traditional tools of analysis that assume these qualities fail dramatically. The transformation of variables technique does not suffer from any such assumptions, and unlike the Monte Carlo method, is not subject to sampling errors or approximations. Structures and features are evident in the density maps, and these structures show promise for simplified approximation of the density map. Most prominent of the structures is the well-known pinch point at the fragmentation location in inertial space. The anti-pinch line, or wedge, is also observed. Bands on the opposite side of the fragmentation are very noticeable, and their existence may be motivated from simple orbit dynamics. These bands make the anti-pinch line actually more of a set of anti-pinch line segments. By computing these density maps over time, the evolution may be studied. There is a density generator, a density band at roughly the same altitude as the pinch point, that cycles around the earth and appears a source of the bands, with newly created bands moving radially outward and diminishing in density. Although the initial velocity distribution affects the final spatial distribution, the Lambert solutions, which are the most time consuming to compute, need only be computed once. Therefore, different initial distributions may be changed and the results recomputed with relative speed. A comparison of the effects of initial distributions is shown in this paper.
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.
Polar cap electron densities from DE 1 plasma wave observations
NASA Technical Reports Server (NTRS)
Persoon, A. M.; Gurnett, D. A.; Shawhan, S. D.
1983-01-01
Electric-field-spectum measurements from the plasma-wave instrument on the Dynamics Explorer 1 spacecraft are used to study the local electron density at high altitudes in the northern polar-cap region. The electron density is determined from the upper cutoff of whistler-mode radiation at the electron plasma frequency. Median density values over the polar cap at L greater than 10 are found to vary from 35.2 + or - 8.5 cu cm at 2.1 earth radii to 0.99 + or - 0.51 cu cm at 4.66 earth radii. The steady-state radial-outflow model is examined for consistency with the observed density profile. A power-law fit to the radial variation of the electron density yields an exponent of - 3.85 + or - 0.32, which for the radial-outflow model implies a flow velocity increasing nearly linearly with incresing radial distance. Comparison of the observed electron densities with theoretical polar-wind densities yields consistent results up to 2.8 earth radii. A comparison of the observed electron densities with low-altitude density profiles from the Alouette II and ISIS 1 spacecraft illustrates transitions in the slope of the profile at 1.16 earth radii and between 1.55 and 2.0 earth radii. The changes in the density profile suggest that changes occur in the basic radial-transport processes at these altitudes.
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)
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.
Variational Transition State Theory
Truhlar, Donald G.
2016-09-29
This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.
Transition nozzle combustion system
Kim, Won-Wook; McMahan, Kevin Weston; Maldonado, Jaime Javier
2016-11-29
The present application provides a combustion system for use with a cooling flow. The combustion system may include a head end, an aft end, a transition nozzle extending from the head end to the aft end, and an impingement sleeve surrounding the transition nozzle. The impingement sleeve may define a first cavity in communication with the head end for a first portion of the cooling flow and a second cavity in communication with the aft end for a second portion of the cooling flow. The transition nozzle may include a number of cooling holes thereon in communication with the second portion of the cooling flow.
Holographic magnetic phase transition
Lifschytz, Gilad; Lippert, Matthew
2009-09-15
We study four-dimensional interacting fermions in a strong magnetic field, using the holographic Sakai-Sugimoto model of intersecting D4- and D8-branes in the deconfined, chiral-symmetric parallel phase. We find that as the magnetic field is varied, while staying in the parallel phase, the fermions exhibit a first-order phase transition in which their magnetization jumps discontinuously. Properties of this transition are consistent with a picture in which some of the fermions jump to the lowest Landau level. Similarities to known magnetic phase transitions are discussed.
Transition temperature of martensitic transformations in hafnia and zirconia
NASA Astrophysics Data System (ADS)
Luo, Xuhui; Demkov, A. A.
2008-03-01
Transition metal oxides find applications in ceramics, catalysis and semiconductor technology. In particular, hafnium dioxide or hafnia will succeed silica as a gate dielectric in advanced transistors. However, thermodynamic properties of thin hafnia films are not well understood, despite their technological importance. We use density functional theory to investigate the tetragonal to monoclinic phase transition in hafnia and zirconia. We find that unlike the case of the cubic to tetragonal transition, this phase transition is not driven by a soft mode. We use transition state theory to identify the minimum energy path (MEP) employing first principle calculations for hafnia and zirconia, sow that both transformations are martensitic, and obtain the transition barriers. Martensitic transformations include both the internal coordinate transformation and deformation of the cell lattice vectors (``strain and shuffle''), therefore the potential energy surface and MEP are function not only of the internal atomic coordinates but also of the unit cell lattice vectors. Considering the simplest case of uniform strain the transition temperatures we then relate the barrier height to the transition temperature. As a self-consistency check, assuming the equality of thermodynamics potentials of the tetragonal and monoclinic phases during the transition, and using the difference in the internal energy calculated from first principles we estimate the entropy change associated with the transition which is found in good agreement with that calculated form the phonon spectra.
Supercooling and phase coexistence in cosmological phase transitions
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.
Glass transition in fullerenes: mode-coupling theory predictions.
Greenall, M J; Voigtmann, Th
2006-11-21
We report idealized mode-coupling theory results for the glass transition of ensembles of model fullerenes interacting via phenomenological two-body potentials. Transition lines are found for C60, C70, and C96 in the temperature-density plane. We argue that the observed glass transition behavior is indicative of kinetic arrest that is strongly driven by the interparticle attraction in addition to excluded-volume repulsion. In this respect, these systems differ from most standard glass-forming liquids. They feature arrest that occurs at lower densities and that is stronger than would be expected for repulsion-dominated hard-sphere-like or Lennard-Jones-type systems. The influence of attraction increases with increasing the number of carbon atoms per molecule. However, unrealistically large fullerenes would be needed to yield behavior reminiscent of recently investigated model colloids with strong short-ranged attraction (glass-glass transitions and logarithmic decay of time-correlation functions).
Glass transition in fullerenes: Mode-coupling theory predictions
NASA Astrophysics Data System (ADS)
Greenall, M. J.; Voigtmann, Th.
2006-11-01
We report idealized mode-coupling theory results for the glass transition of ensembles of model fullerenes interacting via phenomenological two-body potentials. Transition lines are found for C60, C70, and C96 in the temperature-density plane. We argue that the observed glass transition behavior is indicative of kinetic arrest that is strongly driven by the interparticle attraction in addition to excluded-volume repulsion. In this respect, these systems differ from most standard glass-forming liquids. They feature arrest that occurs at lower densities and that is stronger than would be expected for repulsion-dominated hard-sphere-like or Lennard-Jones-type systems. The influence of attraction increases with increasing the number of carbon atoms per molecule. However, unrealistically large fullerenes would be needed to yield behavior reminiscent of recently investigated model colloids with strong short-ranged attraction (glass-glass transitions and logarithmic decay of time-correlation functions).
High Energy Density Capacitors
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.
NASA Astrophysics Data System (ADS)
Aydin, Alhun; Sisman, Altug
2016-03-01
By considering the quantum-mechanically minimum allowable energy interval, we exactly count number of states (NOS) and introduce discrete density of states (DOS) concept for a particle in a box for various dimensions. Expressions for bounded and unbounded continua are analytically recovered from discrete ones. Even though substantial fluctuations prevail in discrete DOS, they're almost completely flattened out after summation or integration operation. It's seen that relative errors of analytical expressions of bounded/unbounded continua rapidly decrease for high NOS values (weak confinement or high energy conditions), while the proposed analytical expressions based on Weyl's conjecture always preserve their lower error characteristic.
Superconductivity in transition metals.
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.
ERIC Educational Resources Information Center
Bendersky, Nora; And Others
1984-01-01
Describes a workshop for nine South American students at the Hebrew University of Jerusalem. The two-day session focussed on exploring coping behaviors that could help students adjust to transitions. (JAC)
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...
Oligocyclopentadienyl transition metal complexes
de Azevedo, Cristina G.; Vollhardt, K. Peter C.
2002-01-18
Synthesis, characterization, and reactivity studies of oligocyclopentadienyl transition metal complexes, namely those of fulvalene, tercyclopentadienyl, quatercyclopentadienyl, and pentacyclopentadienyl(cyclopentadienyl) are the subject of this account. Thermal-, photo-, and redox chemistries of homo- and heteropolynuclear complexes are described.
Alternative fuel transit buses
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.
Palaeontology: turtles in transition.
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.
Urban guideway transit workshop: Proceedings
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.
Constraining cloud parameters using high density gas tracers in galaxies
NASA Astrophysics Data System (ADS)
Kazandjian, M. V.; Pelupessy, I.; Meijerink, R.; Israel, F. P.; Coppola, C. M.; Rosenberg, M. J. F.; Spaans, M.
2016-11-01
Far-infrared molecular emission is an important tool used to understand the excitation mechanisms of the gas in the interstellar medium (ISM) of star-forming galaxies. In the present work, we model the emission from rotational transitions with critical densities n ≳ 104 cm-3. We include 4-3 < J ≤ 15-14 transitions of CO and 13CO , in addition to J ≤ 7-6 transitions of HCN, HNC, and HCO+ on galactic scales. We do this by re-sampling high density gas in a hydrodynamic model of a gas-rich disk galaxy, assuming that the density field of the ISM of the model galaxy follows the probability density function (PDF) inferred from the resolved low density scales. We find that in a narrow gas density PDF, with a mean density of 10 cm-3 and a dispersion σ = 2.1 in the log of the density, most of the emission of molecular lines, even of gas with critical densities >104 cm-3, emanates from the 10-1000 cm-3 part of the PDF. We construct synthetic emission maps for the central 2 kpc of the galaxy and fit the line ratios of CO and 13CO up to J = 15-14, as well as HCN, HNC, and HCO+ up to J = 7-6, using one photo-dissociation region (PDR) model. We attribute the goodness of the one component fits for our model galaxy to the fact that the distribution of the luminosity, as a function of density, is peaked at gas densities between 10 and 1000 cm-3, with negligible contribution from denser gas. Specifically, the Mach number, ℳ, of the model galaxy is 10. We explore the impact of different log-normal density PDFs on the distribution of the line-luminosity as a function of density, and we show that it is necessary to have a broad dispersion, corresponding to Mach numbers ≳30 in order to obtain significant (>10%) emission from n> 104 cm-3 gas. Such Mach numbers are expected in star-forming galaxies, luminous infrared galaxies (LIRGS), and ultra-luminous infrared galaxies (ULIRGS). This method provides a way to constrain the global PDF of the ISM of galaxies from observations of
Transitions of tethered chain molecules under tension.
Luettmer-Strathmann, Jutta; Binder, Kurt
2014-09-21
An applied tension force changes the equilibrium conformations of a polymer chain tethered to a planar substrate and thus affects the adsorption transition as well as the coil-globule and crystallization transitions. Conversely, solvent quality and surface attraction are reflected in equilibrium force-extension curves that can be measured in experiments. To investigate these effects theoretically, we study tethered chains under tension with Wang-Landau simulations of a bond-fluctuation lattice model. Applying our model to pulling experiments on biological molecules we obtain a good description of experimental data in the intermediate force range, where universal features dominate and finite size effects are small. For tethered chains in poor solvent, we observe the predicted two-phase coexistence at transitions from the globule to stretched conformations and also discover direct transitions from crystalline to stretched conformations. A phase portrait for finite chains constructed by evaluating the density of states for a broad range of solvent conditions and tensions shows how increasing tension leads to a disappearance of the globular phase. For chains in good solvents tethered to hard and attractive surfaces we find the predicted scaling with the chain length in the low-force regime and show that our results are well described by an analytical, independent-bond approximation for the bond-fluctuation model for the highest tensions. Finally, for a hard or slightly attractive surface the stretching of a tethered chain is a conformational change that does not correspond to a phase transition. However, when the surface attraction is sufficient to adsorb a chain it will undergo a desorption transition at a critical value of the applied force. Our results for force-induced desorption show the transition to be discontinuous with partially desorbed conformations in the coexistence region.
2013-05-23
state and prevent instability agents from establishing 3Nicholas J. Armstrong and Jacqueline Chura-Beaver, Harnessing Post-Conflict Transition: A...reassessing the transition period with a wider range of stakeholder begins with a communal understanding of 118George K. Tanham, War without Guns ...Future.” Military Review (March/April 2006): 11. Armstrong, Nicholas J., and Jacqueline Chura-Beaver. Harnessing Post-Conflict. Carlisle, PA
2011-05-01
Park, NC 27709-2211 15. SUBJECT TERMS Quantum Thoery Phase transitions Subir Sachdev Harvard University Office of Sponsored Research 1350...magnetism, and solvable models obtained from string theory. After introducing the basic theory, it moves on to a detailed description of the canonical...students and researchers in condensed matter physics and particle and string theory. Print | Close Quantum Phase Transitions 2nd Edition Subir Sachdev
Anderson, Lara B.; Gray, James; Raghuram, Nikhil; ...
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
Transition-Metal-Free Biomolecule-Based Flexible Asymmetric Supercapacitors.
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.
Energy level transitions of gas in a 2D nanopore
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.
NASA Astrophysics Data System (ADS)
Piel, Alexander; Arp, Oliver; Menzel, Kristoffer; Klindworth, Markus
2007-11-01
We report on experimental observations of dust density waves in a complex (dusty) plasma under microgravity. The plasma is produced in a radio-frequency parallel-plate discharge (argon, p=15Pa, U=65Vpp). Different sizes of dust particles were used (3.4 μm and 6.4μm diameter). The low-frequency (f 11Hz) dust density waves are naturally unstable modes, which are driven by the ion flow in the plasma. Surprisingly, the wave propagation direction is aligned with the ion flow direction in the bulk plasma but becomes oblique at the boundary of the dust cloud with an inclination of 60^o with respect to the plasma boundary. The experimental results are compared with a kinetic model in the electrostatic approximation [1] and a fluid model [2]. Moreover, the role of dust surface waves is discussed. [1] M. Rosenberg, J. Vac. Sci. Technol. A 14, 631 (1996) [2] A. Piel et al, Phys. Rev. Lett. 97, 205009 (2006)
Ayala, A.L.; Ducati, M.B.G.; Levin, E.M.
1996-10-01
In this talk we present our detailed study (theory and numbers) on the shadowing corrections to the gluon structure functions for nuclei. Starting from rather controversial information on the nucleon structure function which is originated by the recent HERA data, we develop the Glauber approach for the gluon density in a nucleus based on Mueller formula and estimate the value of the shadowing corrections in this case. Then we calculate the first corrections to the Glauber approach and show that these corrections are big. Based on this practical observation we suggest the new evolution equation which takes into account the shadowing corrections and solve it. We hope to convince you that the new evolution equation gives a good theoretical tool to treat the shadowing corrections for the gluons density in a nucleus and, therefore, it is able to provide the theoretically reliable initial conditions for the time evolution of the nucleus-nucleus cascade. The initial conditions should be fixed both theoretically and phenomenologically before to attack such complicated problems as the mixture of hard and soft processes in nucleus-nucleus interactions at high energy or the theoretically reliable approach to hadron or/and parton cascades for high energy nucleus-nucleus interaction. 35 refs., 24 figs., 1 tab.
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.
Phase transition in traffic jam experiment on a circuit
NASA Astrophysics Data System (ADS)
Tadaki, Shin-ichi; Kikuchi, Macoto; Fukui, Minoru; Nakayama, Akihiro; Nishinari, Katsuhiro; Shibata, Akihiro; Sugiyama, Yuki; Yosida, Taturu; Yukawa, Satoshi
2013-10-01
The emergence of a traffic jam is considered to be a dynamical phase transition in a physics point of view; traffic flow becomes unstable and changes phase into a traffic jam when the car density exceeds a critical value. In order to verify this view, we have been performing a series of circuit experiments. In our previous work (2008 New J. Phys. 10 033001), we demonstrated that a traffic jam emerges even in the absence of bottlenecks at a certain high density. In this study, we performed a larger indoor circuit experiment in the Nagoya Dome in which the positions of cars were observed using a high-resolution laser scanner. Over a series of sessions at various values of density, we found that jammed flow occurred at high densities, whereas free flow was conserved at low densities. We also found indications of metastability at an intermediate density. The critical density is estimated by analyzing the fluctuations in speed and the density-flow relation. The value of this critical density is consistent with that observed on real expressways. This experiment provides strong support for physical interpretations of the emergence of traffic jams as a dynamical phase transition.
Analysis of compaction shock interactions during DDT of low density HMX
NASA Astrophysics Data System (ADS)
Rao, Pratap T.; Gonthier, Keith A.
2017-01-01
Deflagration-to-Detonation Transition (DDT) in confined, low density granular HMX occurs by a complex mechanism that involves compaction shock interactions within the material. Piston driven DDT experiments indicate that detonation is abruptly triggered by the interaction of a strong combustion-supported secondary shock and a piston-supported primary (input) shock, where the nature of the interaction depends on initial packing density and primary shock strength. These interactions influence transition by affecting dissipative heating within the microstructure during pore collapse. Inert meso-scale simulations of successive shock loading of low density HMX are performed to examine how dissipation and hot-spot formation are affected by the initial density, and the primary and secondary shock strengths. This information is used to formulate an ignition and burn model for low density HMX that accounts for the effect of shock densensitization on burn. Preliminary DDT predictions are presented that illustrate how primary shock strength affects the transition mechanism.
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.
Molecular to atomic phase transition in hydrogen under high pressure.
McMinis, Jeremy; Clay, Raymond C; Lee, Donghwa; Morales, Miguel A
2015-03-13
The metallization of high-pressure hydrogen, together with the associated molecular to atomic transition, is one of the most important problems in the field of high-pressure physics. It is also currently a matter of intense debate due to the existence of conflicting experimental reports on the observation of metallic hydrogen on a diamond-anvil cell. Theoretical calculations have typically relied on a mean-field description of electronic correlation through density functional theory, a theory with well-known limitations in the description of metal-insulator transitions. In fact, the predictions of the pressure-driven dissociation of molecules in high-pressure hydrogen by density functional theory is strongly affected by the chosen exchange-correlation functional. In this Letter, we use quantum Monte Carlo calculations to study the molecular to atomic transition in hydrogen. We obtain a transition pressure of 447(3) GPa, in excellent agreement with the best experimental estimate of the transition 450 GPa based on an extrapolation to zero band gap from experimental measurements. Additionally, we find that C2/c is stable almost up to the molecular to atomic transition, in contrast to previous density functional theory (DFT) and DFT+quantum Monte Carlo studies which predict large stability regimes for intermediary molecular phases.
Non-equilibrium quantum phase transition via entanglement decoherence dynamics
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
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.
Low density microcellular foams
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.
Low density microcellular foams
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.
Low density microcellular foams
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.
Low density microcellular foams
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.
Low density microcellular foams
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.
Testing gravity with halo density profiles observed through gravitational lensing
Narikawa, Tatsuya; Yamamoto, Kazuhiro E-mail: kazuhiro@hiroshima-u.ac.jp
2012-05-01
We present a new test of the modified gravity endowed with the Vainshtein mechanism with the density profile of a galaxy cluster halo observed through gravitational lensing. A scalar degree of freedom in the galileon modified gravity is screened by the Vainshtein mechanism to recover Newtonian gravity in high-density regions, however it might not be completely hidden on the outer side of a cluster of galaxies. Then the modified gravity might yield an observational signature in a surface mass density of a cluster of galaxies measured through gravitational lensing, since the scalar field could contribute to the lensing potential. We investigate how the transition in the Vainshtein mechanism affects the surface mass density observed through gravitational lensing, assuming that the density profile of a cluster of galaxies follows the original Navarro-Frenk-White (NFW) profile, the generalized NFW profile and the Einasto profile. We compare the theoretical predictions with observational results of the surface mass density reported recently by other researchers. We obtain constraints on the amplitude and the typical scale of the transition in the Vainshtein mechanism in a subclass of the generalized galileon model.
Topology-driven magnetic quantum phase transition in topological insulators.
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.
Population pressure and fertility in pre-transition Thailand.
VanLandingham, M; Hirschman, C
2001-11-01
Before the demographic transition in Thailand, fertility was high, but not uniformly so. As in other pre-transition settings, Thai fertility responded to pressures and opportunities created by socioeconomic structure and land availability. Drawing upon provincial data from the 1947 and 1960 censuses of Thailand, we find a strong 'frontier effect' on Thai fertility in the 1950s. Fertility was higher in sparsely settled frontier provinces and lower in provinces with higher population density relative to cultivatable land. This finding is robust and holds up with controls for agricultural employment, land quality, and the sex ratio (an indicator of sex-selective migration). The effect of population pressure lowers the likelihood of marriage and of marital fertility. The findings from Thailand are consistent with the research of Easterlin on the nineteenth century United States and with other pre-transition societies. We suggest how demographic transition theory might be broadened to include fertility dynamics in pre-transition societies.
The electroweak phase transition in the Inert Doublet Model
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.
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.
The electroweak phase transition in the Inert Doublet Model
Blinov, Nikita; Profumo, Stefano; Stefaniak, Tim E-mail: profumo@ucsc.edu
2015-07-01
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.
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.
The quark-hadron transition in cosmology and astrophysics.
Olive, K A
1991-03-08
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.
NASA Astrophysics Data System (ADS)
Chen, Zhi; Yu, Clare C.
2006-03-01
Noise is present in many physical systems and is often viewed as a nuisance. Yet it can also be a probe of microscopic fluctuations. There have been indications recently that the noise in the resistivity increases in the vicinity of the metal-insulator transition. But what are the characteristics of the noise associated with well-understood first and second order phase transitions? It is well known that critical fluctuations are associated with second order phase transitions, but do these fluctuations lead to enhanced noise? We have addressed these questions using Monte Carlo simulations to study the noise in the 2D Ising model which undergoes a second order phase transition, and in the 5-state Potts model which undergoes a first order phase transition. We monitor these systems as the temperature drops below the critical temperature. At each temperature, after equilibration is established, we obtain the time series of quantities characterizing the properties of the system, i.e., the energy and magnetization per site. We apply different methods, such as the noise power spectrum, the Detrended Fluctuation Analysis (DFA) and the second spectrum of the noise, to analyze the fluctuations in these quantities.
Examining hydrogen transitions.
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.
NASA Astrophysics Data System (ADS)
Dassoulas, John; McNutt, Ralph L.
2007-01-01
Transit, the US Navy's Navigation Satellite System was conceived at the Applied Physics Laboratory in 1957 by observing the Doppler shift while tracking Sputnik I. As spacecraft development proceeded there was concern about the ability of batteries to maintain the hermetic seal over a 5-year operational life requirement; therefore, alternate energy sources were investigated. The radioisotope thermoelectric generator (RTG) concept was pursued and resulted in the launch of SNAP 3s, providing partial power on both Transit 4A and 4B. SNAP 9s provided full power on three Transit 5BNs. All launches occurred in the early 1960s. When the U.S. conducted the high altitude nuclear test from Johnson Island, several spacecraft were lost due to artificial enhancement of charged particles in the Earth's magnetosphere resulting in rapid degradation of solar cell power production. This led to the decision to have both an RTG and Solar cell/battery design for Transit power systems; hence, a new RTG design, with a separable heat source and radiative coupling to the thermoelectric elements, was flown on TRIAD. This pioneering effort provided the impetus for future RTGs on interplanetary spacecraft. This paper describes the origin and purpose of the Transit program and provides details on the five satellites in that program that were powered by the first American RTGs used in space. The rationale and some of the challenges inherent in that use are also described.
Slowdown of Interhelical Motions Induces a Glass Transition in RNA.
Frank, Aaron T; Zhang, Qi; Al-Hashimi, Hashim M; Andricioaei, Ioan
2015-06-16
RNA function depends crucially on the details of its dynamics. The simplest RNA dynamical unit is a two-way interhelical junction. Here, for such a unit--the transactivation response RNA element--we present evidence from molecular dynamics simulations, supported by nuclear magnetic resonance relaxation experiments, for a dynamical transition near 230 K. This glass transition arises from the freezing out of collective interhelical motional modes. The motions, resolved with site-specificity, are dynamically heterogeneous and exhibit non-Arrhenius relaxation. The microscopic origin of the glass transition is a low-dimensional, slow manifold consisting largely of the Euler angles describing interhelical reorientation. Principal component analysis over a range of temperatures covering the glass transition shows that the abrupt slowdown of motion finds its explanation in a localization transition that traps probability density into several disconnected conformational pools over the low-dimensional energy landscape. Upon temperature increase, the probability density pools then flood a larger basin, akin to a lakes-to-sea transition. Simulations on transactivation response RNA are also used to backcalculate inelastic neutron scattering data that match previous inelastic neutron scattering measurements on larger and more complex RNA structures and which, upon normalization, give temperature-dependent fluctuation profiles that overlap onto a glass transition curve that is quasi-universal over a range of systems and techniques.
Early-type galaxy core phase densities
Carlberg, R. G.; Hartwick, F. D. A. E-mail: hartwick@uvic.ca
2014-07-01
Early-type galaxies have projected central density brightness profile logarithmic slopes, γ', ranging from about 0 to 1. We show that γ' is strongly correlated, r = 0.83, with the coarse grain phase density of the galaxy core, Q {sub 0} ≡ ρ/σ{sup 3}. The luminosity-γ' correlation is much weaker, r = –0.51. Q {sub 0} also serves to separate the distribution of steep core profiles, γ' > 0.5, from shallow profiles, γ' < 0.3, although there are many galaxies of intermediate slope, at intermediate Q {sub 0}, in a volume-limited sample. The transition phase density separating the two profile types is approximately 0.003 M {sub ☉} pc{sup –3} km{sup –3} s{sup 3}, which is also where the relation between Q {sub 0} and core mass shows a change in slope, the rotation rate of the central part of the galaxy increases, and the ratio of the black hole to core mass increases. These relations are considered relative to the globular cluster inspiral core buildup and binary black hole core scouring mechanisms for core creation and evolution. Mass-enhanced globular cluster inspiral models have quantitative predictions that are supported by data, but no single model yet completely explains the correlations.
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.
Neutrino oscillations in low density medium.
Ioannisian, A N; Smirnov, A Y
2004-12-10
We have solved the evolution equation for neutrinos in a low density medium, V
Scaling and universality in glass transition
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
New melting transition in Quantum Hall systems
NASA Astrophysics Data System (ADS)
Simion, George; Lin, Tsuging; Watson, John D.; Manfra, Michael J.; Csathy, Gabor; Rokhinson, Leonid; Lyanda-Geller, Yuli
2014-03-01
We discover a new melting transition caused by topological excitations of two dimensional electrons in the quantum Hall regime. Experimentally, strain dependence of resistivity changes sign upon crossing filling-factor-specified boundaries of reentrant integer quantum Hall effect (RIQHE) states. This observation violates the symmetry of electron bubble crystal, whose melting was thought to be responsible for insulator to metal transition in the range of RIQHE filling factors. We demonstrate theoretically that electron bubbles become elongated in the vicinity of charge defects and form textures of finite size. Textures lower the energy of excitations. In the two-electron bubble crystal these textures form hedgehogs (vortices) around defects having (lacking) one extra electron. At low density these textures form an insulating Abrikosov lattice. At densities sufficient to cause the textures to overlap, their interactions are described by the XY-model and the defect lattice melts. This explains the sharp metal-insulator transition observed in finite temperature conductivity measurements. In this regime, melting is a function of several variables and forms a continuous phase boundary in the field-temperature (B - T) plane. Research was partially supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Awards DE-SC0010544 (Y.L-G), DE-SC0008630 (L.P.R.), DE-SC0006671 (G.S. and M.M.).
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.
Transition dipole moments of the Qy band in photosynthetic pigments.
Oviedo, M Belén; Sánchez, Cristián G
2011-11-10
From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q(y) transition dipole moments vector direction and strength for a series of important photosynthetic pigments. We obtain good agreement with first-principles and experimental results and provide insights into the detailed nature of these excitations from the time evolving populations of molecular orbitals involved as well as correlations between pigment chemistry and dipole strength.
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.
The Concept of Transition System
ERIC Educational Resources Information Center
Raffe, David
2008-01-01
The term "transition system" describes features of a country's institutional arrangements which shape young people's education-work transitions. It explains why national differences in transition processes and outcomes persist despite apparent pressures for convergence. This paper asks how the concept of transition system has been…
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).
Quantum interface unbinding transitions
NASA Astrophysics Data System (ADS)
Jakubczyk, P.
2012-08-01
We consider interfacial phenomena accompanying bulk quantum phase transitions in the presence of surface fields. On general grounds we argue that the surface contribution to the system free energy involves a line of singularities characteristic of an interfacial phase transition, occurring below the bulk transition temperature Tc down to T=0. This implies the occurrence of an interfacial quantum critical regime extending into finite temperatures and located within the portion of the phase diagram where the bulk is ordered. Even in situations where the bulk order sets in discontinuously at T=0, the system's behavior at the boundary may be controlled by a divergent length scale if the tricritical temperature is sufficiently low. Relying on an effective interfacial model we compute the surface phase diagram in bulk spatial dimensionality d⩾2 and extract the values of the exponents describing the interfacial singularities in d⩾3.
Interplay between charge density wave and antiferromagnetic order in GdNiC2
NASA Astrophysics Data System (ADS)
Hanasaki, N.; Shimomura, S.; Mikami, K.; Nogami, Y.; Nakao, H.; Onodera, H.
2017-02-01
The correlation between the charge density wave (CDW) and f local moments is observed in GdNiC2 by means of x-ray diffraction in a magnetic field. Various kinds of electronic states exist in the magnetic field. The intensity of the CDW peak changes in the successive transitions and the commensurate-incommensurate transition of the CDW takes place as well. The successive transitions are explained in terms of a cooperative effect of the Peierls instability and the spin Friedel oscillation, in which the antiferromagnetic order of the f local moments is coupled to the spin density wave coexisting with the CDW of the conduction electron.
Anderson, G.W.
1991-09-16
An analytic treatment of the one Higgs doublet, electroweak phase transition is given. The phase transition is first order, occurs by the nucleation of thin walled bubbles and completes at a temperature where the order parameter, {l_angle}{phi}{r_angle}{sub T} is significantly smaller than it is when the origin becomes absolutely unstable. The rate of anomalous baryon number violation is an exponentially function of {l_angle}{phi}{r_angle}{sub T}. In very minimal extensions of the standard model it is quite easy to increase {l_angle}{phi}{r_angle}{sub T} so that anomalous baryon number violation is suppressed after completion of the phase transition. Hence baryogenesis at the electroweak phase transition is tenable in minimal of the standard model. In some cases additional phase transitions are possible. For a light Higgs boson, when the top quark mass is sufficiently large, the state where the Higgs field has a vacuum expectation value {l_angle}{phi}{r_angle} = 246 GeV is not the true minimum of the Higgs potential. When this is the case, and when the top quark mass exceeds some critical value, thermal fluctuations in the early universe would have rendered the state {l_angle}{phi}{r_angle} = 246 GeV unstable. The requirement that the state {l_angle}{phi}{r_angle} = 246 GeV is sufficiently long lived constrains the masses of the Higgs boson and the top quark. Finally, we consider whether local phase transitions can be induced by heavy particles which act as seeds for deformations in the scalar field.
Anderson, G.W.
1991-09-16
An analytic treatment of the one Higgs doublet, electroweak phase transition is given. The phase transition is first order, occurs by the nucleation of thin walled bubbles and completes at a temperature where the order parameter, {l angle}{phi}{r angle}{sub T} is significantly smaller than it is when the origin becomes absolutely unstable. The rate of anomalous baryon number violation is an exponentially function of {l angle}{phi}{r angle}{sub T}. In very minimal extensions of the standard model it is quite easy to increase {l angle}{phi}{r angle}{sub T} so that anomalous baryon number violation is suppressed after completion of the phase transition. Hence baryogenesis at the electroweak phase transition is tenable in minimal of the standard model. In some cases additional phase transitions are possible. For a light Higgs boson, when the top quark mass is sufficiently large, the state where the Higgs field has a vacuum expectation value {l angle}{phi}{r angle} = 246 GeV is not the true minimum of the Higgs potential. When this is the case, and when the top quark mass exceeds some critical value, thermal fluctuations in the early universe would have rendered the state {l angle}{phi}{r angle} = 246 GeV unstable. The requirement that the state {l angle}{phi}{r angle} = 246 GeV is sufficiently long lived constrains the masses of the Higgs boson and the top quark. Finally, we consider whether local phase transitions can be induced by heavy particles which act as seeds for deformations in the scalar field.
Phase transitions in liquid crystal + aerosil gels
NASA Astrophysics Data System (ADS)
Ramazanoglu, Mehmet Kerim
Liquid Crystals (LCs) are found in many different phases, the most well-known, basic ones being Isotropic (I), Nematic (N), and Smectic-A (SmA). LCs show a rich variety of phase transitions between these phases. This makes them very interesting materials in which to study the basics of phase transitions and related topics. In the low symmetry phases, LCs show both positional and directional orders. X-ray scattering is an important tool to study these phase transitions as it probes the instantaneous positional correlations in these phases. Random forces have a nontrivial effect on ordering in nature, and the problem of phase transitions in the presence of a random field is a current and not well-understood topic. It has been found that aerosils posses a quenched randomness in the mixture of LC+aerosil samples, forming a gel random network which destroys long-range order (LRO) in the SmA phase. This can be modeled as a random field problem. In the N to SmA phase transition in 4O.8 LC (butyloxybenzlidene octylaniline), orientational order (N ) is modified by a 1-D density wave describing 2-D fluid layer spacing structure (SmA). Likewise the I to Sm A phase transition in 10CB LC (decylcyanobiphenyl), a transitional ordered phase develops without going through an orientational ordered phase. To study these phase transitions with aerosil dispersion carries the opportunity to probe the effect of induced quenched random disorder on phase transitions, which are 2nd order in the first case and 1st order in the second case. A two-component line-shape analysis is developed to define the phases in all temperature ranges. It consists of the thermal and the static structure factors. The reentered nematic (RN) phase of the [6:8]OCB+aerosil gels ([6:8]OCB is a mixture of hexyloxycyanobiphenyl and octyloxcyanobiphenyl) is another interesting case in which to study the quenched random disorder effects. The weak SmA phase of [6:8]OCB+aerosil gels is followed by a RN phase at low
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.
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.
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.
Carbon nanotube growth density control
NASA Technical Reports Server (NTRS)
Delzeit, Lance D. (Inventor); Schipper, John F. (Inventor)
2010-01-01
Method and system for combined coarse scale control and fine scale control of growth density of a carbon nanotube (CNT) array on a substrate, using a selected electrical field adjacent to a substrate surface for coarse scale density control (by one or more orders of magnitude) and a selected CNT growth temperature range for fine scale density control (by multiplicative factors of less than an order of magnitude) of CNT growth density. Two spaced apart regions on a substrate may have different CNT growth densities and/or may use different feed gases for CNT growth.
Paramagnetic ionic liquids for measurements of density using magnetic levitation.
Bwambok, David K; Thuo, Martin M; Atkinson, Manza B J; Mirica, Katherine A; Shapiro, Nathan D; Whitesides, George M
2013-09-03
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.
Superconductivity Bordering Rashba Type Topological Transition
Jin, M. L.; Sun, F.; Xing, L. Y.; Zhang, S. J.; Feng, S. M.; Kong, P. P.; Li, W. M.; Wang, X. C.; Zhu, J. L.; Long, Y. W.; Bai, H. Y.; Gu, C. Z.; Yu, R. C.; Yang, W. G.; Shen, G. Y.; Zhao, Y. S.; Mao, H. K.; Jin, C. Q.
2017-01-01
Strong spin orbital interaction (SOI) can induce unique quantum phenomena such as topological insulators, the Rashba effect, or p-wave superconductivity. Combining these three quantum phenomena into a single compound has important scientific implications. Here we report experimental observations of consecutive quantum phase transitions from a Rashba type topological trivial phase to topological insulator state then further proceeding to superconductivity in a SOI compound BiTeI tuned via pressures. The electrical resistivity measurement with V shape change signals the transition from a Rashba type topological trivial to a topological insulator phase at 2 GPa, which is caused by an energy gap close then reopen with band inverse. Superconducting transition appears at 8 GPa with a critical temperature TC of 5.3 K. Structure refinements indicate that the consecutive phase transitions are correlated to the changes in the Bi–Te bond and bond angle as function of pressures. The Hall Effect measurements reveal an intimate relationship between superconductivity and the unusual change in carrier density that points to possible unconventional superconductivity. PMID:28051188
Gravitational waves from the cosmological QCD transition
NASA Astrophysics Data System (ADS)
Mourão Roque, V. R. C.; Roque, G. Lugones o.; Lugones, G.
2014-09-01
We determine the minimum fluctuations in the cosmological QCD phase transition that could be detectable by the eLISA/NGO gravitational wave observatory. To this end, we performed several hydrodynamical simulations using a state-of-the-art equation of state derived from lattice QCD simulations. Based on the fact that the viscosity per entropy density of the quark gluon plasma obtained from heavy-ion collision experiments at the RHIC and the LHC is extremely small, we considered a non-viscous fluid in our simulations. Several previous works about this transition considered a first order transition that generates turbulence which follows a Kolmogorov power law. We show that for the QCD crossover transition the turbulent spectrum must be very different because there is no viscosity and no source of continuous energy injection. As a consequence, a large amount of kinetic energy accumulates at the smallest scales. From the hydrodynamic simulations, we have obtained the spectrum of the gravitational radiation emitted by the motion of the fluid, finding that, if typical velocity and temperature fluctuations have an amplitude Δ v /c ≳ 10-2 and/or Δ T/T_c ≳ 10-3, they would be detected by eLISA/NGO at frequencies larger than ˜ 10-4 Hz.
Superconductivity Bordering Rashba Type Topological Transition.
Jin, M L; Sun, F; Xing, L Y; Zhang, S J; Feng, S M; Kong, P P; Li, W M; Wang, X C; Zhu, J L; Long, Y W; Bai, H Y; Gu, C Z; Yu, R C; Yang, W G; Shen, G Y; Zhao, Y S; Mao, H K; Jin, C Q
2017-01-04
Strong spin orbital interaction (SOI) can induce unique quantum phenomena such as topological insulators, the Rashba effect, or p-wave superconductivity. Combining these three quantum phenomena into a single compound has important scientific implications. Here we report experimental observations of consecutive quantum phase transitions from a Rashba type topological trivial phase to topological insulator state then further proceeding to superconductivity in a SOI compound BiTeI tuned via pressures. The electrical resistivity measurement with V shape change signals the transition from a Rashba type topological trivial to a topological insulator phase at 2 GPa, which is caused by an energy gap close then reopen with band inverse. Superconducting transition appears at 8 GPa with a critical temperature TC of 5.3 K. Structure refinements indicate that the consecutive phase transitions are correlated to the changes in the Bi-Te bond and bond angle as function of pressures. The Hall Effect measurements reveal an intimate relationship between superconductivity and the unusual change in carrier density that points to possible unconventional superconductivity.
Superconductivity Bordering Rashba Type Topological Transition
NASA Astrophysics Data System (ADS)
Jin, M. L.; Sun, F.; Xing, L. Y.; Zhang, S. J.; Feng, S. M.; Kong, P. P.; Li, W. M.; Wang, X. C.; Zhu, J. L.; Long, Y. W.; Bai, H. Y.; Gu, C. Z.; Yu, R. C.; Yang, W. G.; Shen, G. Y.; Zhao, Y. S.; Mao, H. K.; Jin, C. Q.
2017-01-01
Strong spin orbital interaction (SOI) can induce unique quantum phenomena such as topological insulators, the Rashba effect, or p-wave superconductivity. Combining these three quantum phenomena into a single compound has important scientific implications. Here we report experimental observations of consecutive quantum phase transitions from a Rashba type topological trivial phase to topological insulator state then further proceeding to superconductivity in a SOI compound BiTeI tuned via pressures. The electrical resistivity measurement with V shape change signals the transition from a Rashba type topological trivial to a topological insulator phase at 2 GPa, which is caused by an energy gap close then reopen with band inverse. Superconducting transition appears at 8 GPa with a critical temperature TC of 5.3 K. Structure refinements indicate that the consecutive phase transitions are correlated to the changes in the Bi–Te bond and bond angle as function of pressures. The Hall Effect measurements reveal an intimate relationship between superconductivity and the unusual change in carrier density that points to possible unconventional superconductivity.
Shape transition during nest digging in ants
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
Superconductivity bordering Rashba type topological transition
Jin, M. L.; Sun, F.; Xing, L. Y.; ...
2017-01-04
Strong spin orbital interaction (SOI) can induce unique quantum phenomena such as topological insulators, the Rashba effect, or p-wave superconductivity. Combining these three quantum phenomena into a single compound has important scientific implications. Here we report experimental observations of consecutive quantum phase transitions from a Rashba type topological trivial phase to topological insulator state then further proceeding to superconductivity in a SOI compound BiTeI tuned via pressures. The electrical resistivity measurement with V shape change signals the transition from a Rashba type topological trivial to a topological insulator phase at 2 GPa, which is caused by an energy gap closemore » then reopen with band inverse. Superconducting transition appears at 8 GPa with a critical temperature TC of 5.3 K. Structure refinements indicate that the consecutive phase transitions are correlated to the changes in the Bi–Te bond and bond angle as function of pressures. As a result, the Hall Effect measurements reveal an intimate relationship between superconductivity and the unusual change in carrier density that points to possible unconventional superconductivity.« less
Synchronization versus decoherence of neutrino oscillations at intermediate densities
Raffelt, Georg G.; Tamborra, Irene
2010-12-15
We study collective oscillations of a two-flavor neutrino system with arbitrary but fixed density. In the vacuum limit, modes with different energies quickly dephase (kinematical decoherence), whereas in the limit of infinite density they lock to each other (synchronization). For intermediate densities, we find different classes of solutions. There is always a phase transition in the sense of partial synchronization occurring only above a density threshold. For small mixing angles, partial or complete decoherence can be induced by a parametric resonance, introducing a new time scale to the problem, the final outcome depending on the spectrum and mixing angle. We derive an analytic relation that allows us to calculate the late-time degree of coherence based on the spectrum alone.
Alternative route to charge density wave formation in multiband systems
Eiter, Hans-Martin; Lavagnini, Michela; Hackl, Rudi; Nowadnick, Elizabeth A.; Kemper, Alexander F.; Devereaux, Thomas P.; Chu, Jiun-Haw; Analytis, James G.; Fisher, Ian R.; Degiorgi, Leonardo
2013-01-01
Charge and spin density waves, periodic modulations of the electron, and magnetization densities, respectively, are among the most abundant and nontrivial low-temperature ordered phases in condensed matter. The ordering direction is widely believed to result from the Fermi surface topology. However, several recent studies indicate that this common view needs to be supplemented. Here, we show how an enhanced electron–lattice interaction can contribute to or even determine the selection of the ordering vector in the model charge density wave system ErTe3. Our joint experimental and theoretical study allows us to establish a relation between the selection rules of the electronic light scattering spectra and the enhanced electron–phonon coupling in the vicinity of band degeneracy points. This alternative proposal for charge density wave formation may be of general relevance for driving phase transitions into other broken-symmetry ground states, particularly in multiband systems, such as the iron-based superconductors. PMID:23248317
Compaction and density fluctuations in vibrated granular media
NASA Astrophysics Data System (ADS)
Barnum, A. C. B.; Ozbay, A.; Nowak, E. R.
2002-03-01
We report measurements of the density of a vibrated granular material as a function of time or taps. The material studied consists of monodisperse spherical glass beads confined to a long, thin cylindrical tube. Changes in vibration intensity are used to induce transitions between two steady state densities that depend on the intensity of the vibrations. We find a complex time evolution similar to previous work on the irreversible relaxation from a loose state toward a steady state. In addition, frequency dependent third order moments of the density fluctuations are measured. The data indicate a coupling between large variations in density on one time scale and noise power over a broad range of higher-frequency scales. This work was partly supported by Petroleum Research Foundation under award No. 35861-G5.
Compaction and Density Fluctuations in Vibrated Granular Media
NASA Astrophysics Data System (ADS)
Barnum, A. C. B.; Ozbay, Arif; Nowak, E. R.
We report measurements of the density of a vibrated granular material as a function of time or taps. The material studied consists of monodisperse spherical glass beads confined to a long, thin cylindrical tube. Changes in vibration intensity are used to induce transitions between two steady state densities that depend on the intensity of the vibrations. We find a complex time evolution similar to previous work on the irreversible relaxation from a loose state toward a steady state. In addition, frequency dependent third order moments of the density fluctuations are measured. The data indicate a coupling between large variations in density on one time scale and noise power over a broad range of higher-frequency scales.
Interplay between density and superconducting quantum critical fluctuations.
Caprara, S; Bergeal, N; Lesueur, J; Grilli, M
2015-10-28
We consider the case of a density-driven metal-superconductor transition in the proximity of an electronic phase separation. In particular, we investigate the interplay between superconducting fluctuations and density fluctuations, which become quantum critical when the electronic phase separation vanishes at zero temperature into a quantum critical point. In this situation, the critical dynamical density fluctuations strongly affect the dynamics of the Cooper-pair fluctuations, which acquire a more singular character with a z = 3 dynamical critical index. This gives rise to a scenario that possibly rules the disappearance of superconductivity when the electron density is reduced by electrostatic gating at the LaAlO3/SrTiO3 interface.
Variational transition state theory
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.
ERIC Educational Resources Information Center
Timpane, Michael; And Others
A study team was commissioned to critically review three independent reports on youth and schooling: "Youth: Transition to Adulthood"; "The Education of Adolescents"; and "The Reform of Secondary Education." The study team examined the reports in light of the most recent available social science evidence. The three reports, presenting similar…
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…
NASA Astrophysics Data System (ADS)
Kipping, D. M.; Torres, G.; Henze, C.; Teachey, A.; Isaacson, H.; Petigura, E.; Marcy, G. W.; Buchhave, L. A.; Chen, J.; Bryson, S. T.; Sandford, E.
2016-04-01
Decadal-long radial velocity surveys have recently started to discover analogs to the most influential planet of our solar system, Jupiter. Detecting and characterizing these worlds is expected to shape our understanding of our uniqueness in the cosmos. Despite the great successes of recent transit surveys, Jupiter analogs represent a terra incognita, owing to the strong intrinsic bias of this method against long orbital periods. We here report on the first validated transiting Jupiter analog, Kepler-167e (KOI-490.02), discovered using Kepler archival photometry orbiting the K4-dwarf KIC-3239945. With a radius of (0.91+/- 0.02) {R}{{J}}, a low orbital eccentricity ({0.06}-0.04+0.10), and an equilibrium temperature of (131+/- 3) K, Kepler-167e bears many of the basic hallmarks of Jupiter. Kepler-167e is accompanied by three Super-Earths on compact orbits, which we also validate, leaving a large cavity of transiting worlds around the habitable-zone. With two transits and continuous photometric coverage, we are able to uniquely and precisely measure the orbital period of this post snow-line planet (1071.2323 ± 0.0006d), paving the way for follow-up of this K = 11.8 mag target.
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.
exorings: Exoring Transit Properties
NASA Astrophysics Data System (ADS)
Zuluaga, Jorge I.; Kipping, David M.; Sucerquia, Mario; Alvarado, Jaime A.
2017-03-01
Exorings is suitable for surveying entire catalogs of transiting planet candidates for exoring candidates, providing a subset of objects worthy of more detailed light curve analysis. Moreover, it is highly suited for uncovering evidence of a population of ringed planets by comparing the radius anomaly and PR-effects in ensemble studies.