Coupling time constants of striated and copper-plated coated conductors and the potential of striation to reduce shielding-current-induced fields in pancake coils

NASA Astrophysics Data System (ADS)

Amemiya, Naoyuki; Tominaga, Naoki; Toyomoto, Ryuki; Nishimoto, Takuma; Sogabe, Yusuke; Yamano, Satoshi; Sakamoto, Hisaki

2018-07-01

The shielding-current-induced field is a serious concern for the applications of coated conductors to magnets. The striation of the coated conductor is one of the countermeasures, but it is effective only after the decay of the coupling current, which is characterised with the coupling time constant. In a non-twisted striated coated conductor, the coupling time constant is determined primarily by its length and the transverse resistance between superconductor filaments, because the coupling current could flow along its entire length. We measured and numerically calculated the frequency dependences of magnetisation losses in striated and copper-plated coated conductors with various lengths and their stacks at 77 K and determined their coupling time constants. Stacked conductors simulate the turns of a conductor wound into a pancake coil. Coupling time constants are proportional to the square of the conductor length. Stacking striated coated conductors increases the coupling time constants because the coupling currents in stacked conductors are coupled to one another magnetically to increase the mutual inductances for the coupling current paths. We carried out the numerical electromagnetic field analysis of conductors wound into pancake coils and determined their coupling time constants. They can be explained by the length dependence and mutual coupling effect observed in stacked straight conductors. Even in pancake coils with practical numbers of turns, i.e. conductor lengths, the striation is effective to reduce the shielding-current-induced fields for some dc applications.

Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology

Treesearch

Fred L. Tobiason; Stephen S. Kelley; M. Mark Midland; Richard W. Hemingway

1997-01-01

The pyran ring proton coupling constants for (+)-catechin have been experimentally determined in deuterated methanol over a temperature range of 213 K to 313 K. The experimental coupling constants were simulated to 0.04 Hz on the average at a 90 percent confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was reproduced from the...

On degenerate coupled transport processes in porous media with memory phenomena

NASA Astrophysics Data System (ADS)

Beneš, Michal; Pažanin, Igor

2018-06-01

In this paper we prove the existence of weak solutions to degenerate parabolic systems arising from the fully coupled moisture movement, solute transport of dissolved species and heat transfer through porous materials. Physically relevant mixed Dirichlet-Neumann boundary conditions and initial conditions are considered. Existence of a global weak solution of the problem is proved by means of semidiscretization in time, proving necessary uniform estimates and by passing to the limit from discrete approximations. Degeneration occurs in the nonlinear transport coefficients which are not assumed to be bounded below and above by positive constants. Degeneracies in transport coefficients are overcome by proving suitable a-priori $L^{\\infty}$-estimates based on De Giorgi and Moser iteration technique.

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study.

PubMed

Sami, Selim; Haase, Pi A B; Alessandri, Riccardo; Broer, Ria; Havenith, Remco W A

2018-04-19

The low efficiency of organic photovoltaic (OPV) devices has often been attributed to the strong Coulombic interactions between the electron and hole, impeding the charge separation process. Recently, it has been argued that by increasing the dielectric constant of materials used in OPVs, this strong interaction could be screened. In this work, we report the application of periodic density functional theory together with the coupled perturbed Kohn-Sham method to calculate the electronic contribution to the dielectric constant for fullerene C 60 derivatives, a ubiquitous class of molecules in the field of OPVs. The results show good agreement with experimental data when available and also reveal an important undesirable outcome when manipulating the side chain to maximize the static dielectric constant: in all cases, the electronic contribution to the dielectric constant decreases as the side chain increases in size. This information should encourage both theoreticians and experimentalists to further investigate the relevance of contributions to the dielectric constant from slower processes like vibrations and dipolar reorientations for facilitating the charge separation, because electronically, enlarging the side chain of conventional fullerene derivatives only lowers the dielectric constant, and consequently, their electronic dielectric constant is upper bound by the one of C 60 .

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study

PubMed Central

2018-01-01

The low efficiency of organic photovoltaic (OPV) devices has often been attributed to the strong Coulombic interactions between the electron and hole, impeding the charge separation process. Recently, it has been argued that by increasing the dielectric constant of materials used in OPVs, this strong interaction could be screened. In this work, we report the application of periodic density functional theory together with the coupled perturbed Kohn–Sham method to calculate the electronic contribution to the dielectric constant for fullerene C60 derivatives, a ubiquitous class of molecules in the field of OPVs. The results show good agreement with experimental data when available and also reveal an important undesirable outcome when manipulating the side chain to maximize the static dielectric constant: in all cases, the electronic contribution to the dielectric constant decreases as the side chain increases in size. This information should encourage both theoreticians and experimentalists to further investigate the relevance of contributions to the dielectric constant from slower processes like vibrations and dipolar reorientations for facilitating the charge separation, because electronically, enlarging the side chain of conventional fullerene derivatives only lowers the dielectric constant, and consequently, their electronic dielectric constant is upper bound by the one of C60. PMID:29561616

Non-perturbative determination of cV, ZV and ZS/ZP in Nf = 3 lattice QCD

NASA Astrophysics Data System (ADS)

Heitger, Jochen; Joswig, Fabian; Vladikas, Anastassios; Wittemeier, Christian

2018-03-01

We report on non-perturbative computations of the improvement coefficient cV and the renormalization factor ZV of the vector current in three-flavour O(a) improved lattice QCD with Wilson quarks and tree-level Symanzik improved gauge action. To reduce finite quark mass effects, our improvement and normalization conditions exploit massive chiral Ward identities formulated in the Schrödinger functional setup, which also allow deriving a new method to extract the ratio ZS/ZP of scalar to pseudoscalar renormalization constants. We present preliminary results of a numerical evaluation of ZV and cV along a line of constant physics with gauge couplings corresponding to lattice spacings of about 0:09 fm and below, relevant for phenomenological applications.

Experimental determination of the effective strong coupling constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alexandre Deur; Volker Burkert; Jian-Ping Chen

2007-07-01

We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.

Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene.

PubMed

Morrison, Adrian F; Herbert, John M

2017-06-14

Recently, we introduced an ab initio version of the Frenkel-Davydov exciton model for computing excited-state properties of molecular crystals and aggregates. Within this model, supersystem excited states are approximated as linear combinations of excitations localized on molecular sites, and the electronic Hamiltonian is constructed and diagonalized in a direct-product basis of non-orthogonal configuration state functions computed for isolated fragments. Here, we derive and implement analytic derivative couplings for this model, including nuclear derivatives of the natural transition orbital and symmetric orthogonalization transformations that are part of the approximation. Nuclear derivatives of the exciton Hamiltonian's matrix elements, required in order to compute the nonadiabatic couplings, are equivalent to the "Holstein" and "Peierls" exciton/phonon couplings that are widely discussed in the context of model Hamiltonians for energy and charge transport in organic photovoltaics. As an example, we compute the couplings that modulate triplet exciton transport in crystalline tetracene, which is relevant in the context of carrier diffusion following singlet exciton fission.

Kny Coupling Constants and Form Factors from the Chiral Bag Model

NASA Astrophysics Data System (ADS)

Jeong, M. T.; Cheon, Il-T.

2000-09-01

The form factors and coupling constants for KNΛ and KNΣ interactions have been calculated in the framework of the Chiral Bag Model with vector mesons. Taking into account vector meson (ρ, ω, K*) field effects, we find -3.88 ≤ gKNΛ ≤ -3.67 and 1.15 ≤ gKNΣ ≤ 1.24, where the quark-meson coupling constants are determined by fitting the renormalized, πNN coupling constant, [gπNN(0)]2/4π = 14.3. It is shown that vector mesons make significant contributions to the coupling constants gKNΛ and gKNΣ. Our values are existing within the experimental limits compared to the phenomenological values extracted from the kaon photo production experiments.

Rogue waves in the two dimensional nonlocal nonlinear Schrödinger equation and nonlocal Klein-Gordon equation.

PubMed

Liu, Wei; Zhang, Jing; Li, Xiliang

2018-01-01

In this paper, we investigate two types of nonlocal soliton equations with the parity-time (PT) symmetry, namely, a two dimensional nonlocal nonlinear Schrödinger (NLS) equation and a coupled nonlocal Klein-Gordon equation. Solitons and periodic line waves as exact solutions of these two nonlocal equations are derived by employing the Hirota's bilinear method. Like the nonlocal NLS equation, these solutions may have singularities. However, by suitable constraints of parameters, nonsingular breather solutions are generated. Besides, by taking a long wave limit of these obtained soliton solutions, rogue wave solutions and semi-rational solutions are derived. For the two dimensional NLS equation, rogue wave solutions are line rogue waves, which arise from a constant background with a line profile and then disappear into the same background. The semi-rational solutions shows intriguing dynamical behaviours: line rogue wave and line breather arise from a constant background together and then disappear into the constant background again uniformly. For the coupled nonlocal Klein-Gordon equation, rogue waves are localized in both space and time, semi-rational solutions are composed of rogue waves, breathers and periodic line waves. These solutions are demonstrated analytically to exist for special classes of nonlocal equations relevant to optical waveguides.

Rogue waves in the two dimensional nonlocal nonlinear Schrödinger equation and nonlocal Klein-Gordon equation

PubMed Central

Zhang, Jing; Li, Xiliang

2018-01-01

In this paper, we investigate two types of nonlocal soliton equations with the parity-time (PT) symmetry, namely, a two dimensional nonlocal nonlinear Schrödinger (NLS) equation and a coupled nonlocal Klein-Gordon equation. Solitons and periodic line waves as exact solutions of these two nonlocal equations are derived by employing the Hirota’s bilinear method. Like the nonlocal NLS equation, these solutions may have singularities. However, by suitable constraints of parameters, nonsingular breather solutions are generated. Besides, by taking a long wave limit of these obtained soliton solutions, rogue wave solutions and semi-rational solutions are derived. For the two dimensional NLS equation, rogue wave solutions are line rogue waves, which arise from a constant background with a line profile and then disappear into the same background. The semi-rational solutions shows intriguing dynamical behaviours: line rogue wave and line breather arise from a constant background together and then disappear into the constant background again uniformly. For the coupled nonlocal Klein-Gordon equation, rogue waves are localized in both space and time, semi-rational solutions are composed of rogue waves, breathers and periodic line waves. These solutions are demonstrated analytically to exist for special classes of nonlocal equations relevant to optical waveguides. PMID:29432495

Influence of the Biasing Scheme on the Performance of Au/SrTiO3/LaAlO3 Thin Film Conductor/Ferroelectric Tunable Ring Resonators

NASA Technical Reports Server (NTRS)

VanKeuls, F. W.; Romanofsky, R. R.; Bohman, D. Y.; Miranda, F. A.

1998-01-01

The performance of gold/SrTio3 /LaAlO3 conductor/ferroelectric/dielectric side-coupled, tunable ring resonators at K-band frequencies is presented. The tunability of these rings arises from the sensitivity of the relative dielectric constant (Er) of SrTiO 3 to changes in temperature and dc electric fields (E). We observed that the change in F-, which takes place by biasing the ring up to 450 V alters the effective dielectric constant (e-eff) of the circuit resulting in a 3k resonant frequency shift of nearly 12 % at 77 K. By applying a separate dc bias between the microstrip line and the ring, one can optimize their coupling to obtain bandstop resonators with unloaded quality factors (Q(sub o)) as high as 12,000. The 31 resonance was tuned from 15.75 to 17.41 GHz while keeping Q. above 768 over this range. The relevance of these results for practical microwave components will be discussed.

Experimental and theoretical investigation of the temperature dependent electronic quenching of O(1D) atoms in collisions with Kr

NASA Astrophysics Data System (ADS)

Nuñez-Reyes, Dianailys; Kłos, Jacek; Alexander, Millard H.; Dagdigian, Paul J.; Hickson, Kevin M.

2018-03-01

The kinetics and dynamics of the collisional electronic quenching of O(1D) atoms by Kr have been investigated in a joint experimental and theoretical study. The kinetics of quenching were measured over the temperature range 50-296 K using the Laval nozzle method. O(1D) atoms were prepared by 266 nm photolysis of ozone, and the decay of the O(1D) concentration was monitored through vacuum ultraviolet fluorescence at 115.215 nm, from which the rate constant was determined. To interpret the experiments, a quantum close-coupling treatment of the quenching transition from the 1D state to the 3Pj fine-structure levels in collisions with Kr, and also Ar and Xe, was carried out. The relevant potential energy curves and spin-orbit coupling matrix elements were obtained in electronic structure calculations. We find reasonable agreement between computed temperature-dependent O(1D)-Rg (Rg = Ar, Kr, Xe) quenching rate constants and the present measurements for Kr and earlier measurements. In particular, the temperature dependence is well described.

Weyl corrections to diffusion and chaos in holography

NASA Astrophysics Data System (ADS)

Li, Wei-Jia; Liu, Peng; Wu, Jian-Pin

2018-04-01

Using holographic methods in the Einstein-Maxwell-dilaton-axion (EMDA) theory, it was conjectured that the thermal diffusion in a strongly coupled metal without quasi-particles saturates an universal lower bound that is associated with the chaotic property of the system at infrared (IR) fixed points [1]. In this paper, we investigate the thermal transport and quantum chaos in the EMDA theory with a small Weyl coupling term. It is found that the Weyl coupling correct the thermal diffusion constant D Q and butterfly velocity v B in different ways, hence resulting in a modified relation between the two at IR fixed points. Unlike that in the EMDA case, our results show that the ratio D Q /( v B 2 τ L ) always contains a non-universal Weyl correction which depends also on the bulk fields as long as the U(1) current is marginally relevant in the IR.

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soudackov, Alexander V.; Hammes-Schiffer, Sharon

2015-11-21

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at highmore » temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes.« less

Review of lattice results concerning low-energy particle physics

DOE PAGES

Aoki, S.; Aoki, Y.; Bernard, C.; ...

2014-09-01

We review lattice results related to pion, kaon, D- and B-meson physics with the aim of making them easily accessible to the particle physics community. More specifically, we report on the determination of the light-quark masses, the form factor f+(0), arising in semileptonic K -> pi transition at zero momentum transfer, as well as the decay constant ratio fK/fpi of decay constants and its consequences for the CKM matrix elements Vus and Vud. Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of SU(2)LxSU(2)R and SU(3)LxSU(3)R Chiral Perturbation Theory and review the determination ofmore » the BK parameter of neutral kaon mixing. The inclusion of heavy-quark quantities significantly expands the FLAG scope with respect to the previous review. Therefore, for this review, we focus on D- and B-meson decay constants, form factors, and mixing parameters, since these are most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. In addition we review the status of lattice determinations of the strong coupling constant alpha_s.« less

Low energy determination of the QCD strong coupling constant on the lattice

DOE PAGES

Maezawa, Yu; Petreczky, Peter

2016-09-28

Here we present a determination of the strong coupling constant from lattice QCD using the moments of pseudo-scalar charmonium correlators calculated using highly improved staggerered quark action. We obtain a value α s( μ = mc) = 0.3397(56), which is the lowest energy determination of the strong coupling constant so far.

Development and validation of a new kind of coupling element for wheel-hub motors

NASA Astrophysics Data System (ADS)

Perekopskiy, Sergey; Kasper, Roland

2018-05-01

For the automotive industry, electric powered vehicles are becoming an increasingly relevant factor in the competition against climate change. Application of one special example - a wheel-hub motor, for electric powered vehicle can support this challenge. Patented slotless air gap winding invented at the chair of mechatronics of the Otto von Guericke University Magdeburg has great application potential in constantly growing e-mobility field, especially for wheel-hub motors based on this technology due to its advantages, such as a high gravimetric power density and high efficiency. However, advantages of this technology are decreased by its sensibility to the loads out of driving maneuvers by dimensional variations of air gap consistency. This article describes the development and validation of a coupling element for the designed wheel-hub motor. To find a suitable coupling concept first the assembly structure of the motor was analyzed and developed design of the coupling element was checked. Based on the geometry of the motor and wheel a detailed design of the coupling element was generated. The analytical approach for coupling element describes a potential of the possible loads on the coupling element. The FEM simulation of critical load cases for the coupling element validated results of the analytical approach.

Anisotropic Rabi model

NASA Astrophysics Data System (ADS)

Xie, Qiong-Tao; Cui, Shuai; Cao, Jun-Peng; Amico, Luigi; Fan, Heng

2014-04-01

We define the anisotropic Rabi model as the generalization of the spin-boson Rabi model: The Hamiltonian system breaks the parity symmetry; the rotating and counterrotating interactions are governed by two different coupling constants; a further parameter introduces a phase factor in the counterrotating terms. The exact energy spectrum and eigenstates of the generalized model are worked out. The solution is obtained as an elaboration of a recently proposed method for the isotropic limit of the model. In this way, we provide a long-sought solution of a cascade of models with immediate relevance in different physical fields, including (i) quantum optics, a two-level atom in single-mode cross-electric and magnetic fields; (ii) solid-state physics, electrons in semiconductors with Rashba and Dresselhaus spin-orbit coupling; and (iii) mesoscopic physics, Josephson-junction flux-qubit quantum circuits.

Continuous quantum error correction for non-Markovian decoherence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oreshkov, Ognyan; Brun, Todd A.; Communication Sciences Institute, University of Southern California, Los Angeles, California 90089

2007-08-15

We study the effect of continuous quantum error correction in the case where each qubit in a codeword is subject to a general Hamiltonian interaction with an independent bath. We first consider the scheme in the case of a trivial single-qubit code, which provides useful insights into the workings of continuous error correction and the difference between Markovian and non-Markovian decoherence. We then study the model of a bit-flip code with each qubit coupled to an independent bath qubit and subject to continuous correction, and find its solution. We show that for sufficiently large error-correction rates, the encoded state approximatelymore » follows an evolution of the type of a single decohering qubit, but with an effectively decreased coupling constant. The factor by which the coupling constant is decreased scales quadratically with the error-correction rate. This is compared to the case of Markovian noise, where the decoherence rate is effectively decreased by a factor which scales only linearly with the rate of error correction. The quadratic enhancement depends on the existence of a Zeno regime in the Hamiltonian evolution which is absent in purely Markovian dynamics. We analyze the range of validity of this result and identify two relevant time scales. Finally, we extend the result to more general codes and argue that the performance of continuous error correction will exhibit the same qualitative characteristics.« less

Superradiance of cold atoms coupled to a superconducting circuit

NASA Astrophysics Data System (ADS)

Braun, Daniel; Hoffman, Jonathan; Tiesinga, Eite

2011-06-01

We investigate superradiance of an ensemble of atoms coupled to an integrated superconducting LC circuit. Particular attention is paid to the effect of inhomogeneous coupling constants. Combining perturbation theory in the inhomogeneity and numerical simulations, we show that inhomogeneous coupling constants can significantly affect the superradiant relaxation process. Incomplete relaxation terminating in “dark states” can occur, from which the only escape is through individual spontaneous emission on a much longer time scale. The relaxation dynamics can be significantly accelerated or retarded, depending on the distribution of the coupling constants. On the technical side, we also generalize the previously known propagator of superradiance for identical couplings in the completely symmetric sector to the full exponentially large Hilbert space.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less

Indirect NMR spin-spin coupling constants in diatomic alkali halides

NASA Astrophysics Data System (ADS)

Jaszuński, Michał; Antušek, Andrej; Demissie, Taye B.; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth

2016-12-01

We report the Nuclear Magnetic Resonance (NMR) spin-spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These corrections are calculated as the differences between relativistic and non-relativistic values determined using the PBE0 functional with 50% exact-exchange admixture. The total coupling constants obtained in this approach are in much better agreement with experiment than the standard relativistic DFT values with 25% exact-exchange, and are also noticeably better than the relativistic PBE0 results obtained with 50% exact-exchange. Further improvement is achieved by adding rovibrational corrections, estimated using literature data.

Polaronic Charge Carrier-Lattice Interactions in Lead Halide Perovskites.

PubMed

Wolf, Christoph; Cho, Himchan; Kim, Young-Hoon; Lee, Tae-Woo

2017-10-09

Almost ten years after the renaissance of the popular perovskite-type semiconductors based on lead salts with the general formula AMX 3 (A=organic or inorganic cation; M=divalent metal; X=halide), many facets of photophysics continue to puzzle researchers. In this Minireview, light is shed on the low mobilities of charge carriers in lead halide perovskites with special focus on the lattice properties at non-zero temperature. The polar and soft lattice leads to pronounced electron-phonon coupling, limiting carrier mobility and retarding recombination. We propose that the proper picture of excited charge carriers at temperature ranges that are relevant for device operations is that of a polaron, with Fröhlich coupling constants between 1<α<3. Under the aspect of light-emitting diode application, APbX 3 perovskite show moderate second order (bimolecular) recombination rates and high third-order (Auger) rate constants. It has become apparent that this is a direct consequence of the anisotropic polar A-site cation in organic-inorganic hybrid perovskites and might be alleviated by replacing the organic moiety with an isotropic cation. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants.

PubMed

Autschbach, Jochen

2009-09-14

A spherical Gaussian nuclear charge distribution model has been implemented for spin-free (scalar) and two-component (spin-orbit) relativistic density functional calculations of indirect NMR nuclear spin-spin coupling (J-coupling) constants. The finite nuclear volume effects on the hyperfine integrals are quite pronounced and as a consequence they noticeably alter coupling constants involving heavy NMR nuclei such as W, Pt, Hg, Tl, and Pb. Typically, the isotropic J-couplings are reduced in magnitude by about 10 to 15 % for couplings between one of the heaviest NMR nuclei and a light atomic ligand, and even more so for couplings between two heavy atoms. For a subset of the systems studied, viz. the Hg atom, Hg(2) (2+), and Tl--X where X=Br, I, the basis set convergence of the hyperfine integrals and the coupling constants was monitored. For the Hg atom, numerical and basis set calculations of the electron density and the 1s and 6s orbital hyperfine integrals are directly compared. The coupling anisotropies of TlBr and TlI increase by about 2 % due to finite-nucleus effects.

Pulse echo and combined resonance techniques: a full set of LGT acoustic wave constants and temperature coefficients.

PubMed

Sturtevant, Blake T; Davulis, Peter M; da Cunha, Mauricio Pereira

2009-04-01

This work reports on the determination of langatate elastic and piezoelectric constants and their associated temperature coefficients employing 2 independent methods, the pulse echo overlap (PEO) and a combined resonance technique (CRT) to measure bulk acoustic wave (BAW) phase velocities. Details on the measurement techniques are provided and discussed, including the analysis of the couplant material in the PEO technique used to couple signal to the sample, which showed to be an order of magnitude more relevant than the experimental errors involved in the data extraction. At room temperature, elastic and piezoelectric constants were extracted by the PEO and the CRT methods and showed results consistent to within a few percent for the elastic constants. Both raw acquired data and optimized constants, based on minimization routines applied to all the modes involved in the measurements, are provided and discussed. Comparison between the elastic constants and their temperature behavior with the literature reveals the recent efforts toward the consistent growth and characterization of LGT, in spite of significant variations (between 1 and 30%) among the constants extracted by different groups at room temperature. The density, dielectric permittivity constants, and respective temperature coefficients used in this work have also been independently determined based on samples from the same crystal boule. The temperature behavior of the BAW modes was extracted using the CRT technique, which has the advantage of not relying on temperature dependent acoustic couplants. Finally, the extracted temperature coefficients for the elastic and piezoelectric constants between room temperature and 120 degrees C are reported and discussed in this work.

Reply to “Comment on ‘Axion induced oscillating electric dipole moments’”

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hill, Christopher T.

A recent paper of Flambaum, Roberts and Stadnik, [1], claims there is no induced oscillating electric dipole moment (OEDM), eg, for the electron, arising from the oscillating cosmic axion background via the anomaly. This claim is based upon the assumption that electric dipoles always be defined by their coupling to static (constant in time) electric fields. The relevant Feynman diagram, as computed by [1], then becomes a total divergence, and vanishes in momentum space. However, an OEDM does arise from the anomaly, coupled to time dependent electric fields. It shares the decoupling properties with the anomaly. The full action, inmore » an arbitrary gauge, was computed in [2], [3]. It is nonvanishing with a time dependent outgoing photon, and yields physics, eg, electric dipole radiation of an electron immersed in a cosmic axion field.« less

Threshold and Jet Radius Joint Resummation for Single-Inclusive Jet Production

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Xiaohui; Moch, Sven -Olaf; Ringer, Felix

Here, we present the first threshold and jet radius jointly resummed cross section for single-inclusive hadronic jet production. We work at next-to-leading logarithmic accuracy and our framework allows for a systematic extension beyond the currently achieved precision. Long-standing numerical issues are overcome by performing the resummation directly in momentum space within soft collinear effective theory. We present the first numerical results for the LHC and observe an improved description of the available data. Our results are of immediate relevance for LHC precision phenomenology including the extraction of parton distribution functions and the QCD strong coupling constant.

String inspired brane world cosmology.

PubMed

Germani, Cristiano; Sopuerta, Carlos F

2002-06-10

We consider brane world scenarios including the leading correction to the Einstein-Hilbert action suggested by superstring theory, the Gauss-Bonnet term. We obtain and study the complete set of equations governing the cosmological dynamics. We find they have the same form as those in Randall-Sundrum scenarios but with time-varying four-dimensional gravitational and cosmological constants. By studying the bulk geometry we show that this variation is produced by bulk curvature terms parametrized by the mass of a black hole. Finally, we show there is a coupling between these curvature terms and matter that can be relevant for early universe cosmology.

Threshold and Jet Radius Joint Resummation for Single-Inclusive Jet Production

DOE PAGES

Liu, Xiaohui; Moch, Sven -Olaf; Ringer, Felix

2017-11-20

Here, we present the first threshold and jet radius jointly resummed cross section for single-inclusive hadronic jet production. We work at next-to-leading logarithmic accuracy and our framework allows for a systematic extension beyond the currently achieved precision. Long-standing numerical issues are overcome by performing the resummation directly in momentum space within soft collinear effective theory. We present the first numerical results for the LHC and observe an improved description of the available data. Our results are of immediate relevance for LHC precision phenomenology including the extraction of parton distribution functions and the QCD strong coupling constant.

Study of the charge dependence of the pion–nucleon coupling constant on the basis of data on low-energy nucleon–nucleon interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babenko, V. A.; Petrov, N. M., E-mail: pet2@ukr.net

2016-01-15

The relation between quantities that characterize the pion–nucleon and nucleon–nucleon interactions is studied with allowance for the fact that, at low energies, nuclear forces in nucleon–nucleon systems are mediated predominantly by one-pion exchange. On the basis of the values currently recommended for the low-energy parameters of the proton–proton interaction, the charged pion–nucleon coupling constant is evaluated at g{sub π}{sup 2}±/4π = 14.55(13). This value is in perfect agreement with the experimental value of g{sub π}{sup 2}±/4π = 14.52(26) found by the Uppsala Neutron Research Group. At the same time, the value obtained for the charged pion–nucleon coupling constant differs sizablymore » from the value of the pion–nucleon coupling constant for neutral pions, which is g{sub π}{sup 2} 0/4π = 13.55(13). This is indicative of a substantial charge dependence of the coupling constant.« less

Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verma, Prakash; Morales, Jorge A., E-mail: jorge.morales@ttu.edu; Perera, Ajith

2013-11-07

Coupled cluster (CC) methods provide highly accurate predictions of molecular properties, but their high computational cost has precluded their routine application to large systems. Fortunately, recent computational developments in the ACES III program by the Bartlett group [the OED/ERD atomic integral package, the super instruction processor, and the super instruction architecture language] permit overcoming that limitation by providing a framework for massively parallel CC implementations. In that scheme, we are further extending those parallel CC efforts to systematically predict the three main electron spin resonance (ESR) tensors (A-, g-, and D-tensors) to be reported in a series of papers. Inmore » this paper inaugurating that series, we report our new ACES III parallel capabilities that calculate isotropic hyperfine coupling constants in 38 neutral, cationic, and anionic radicals that include the {sup 11}B, {sup 17}O, {sup 9}Be, {sup 19}F, {sup 1}H, {sup 13}C, {sup 35}Cl, {sup 33}S,{sup 14}N, {sup 31}P, and {sup 67}Zn nuclei. Present parallel calculations are conducted at the Hartree-Fock (HF), second-order many-body perturbation theory [MBPT(2)], CC singles and doubles (CCSD), and CCSD with perturbative triples [CCSD(T)] levels using Roos augmented double- and triple-zeta atomic natural orbitals basis sets. HF results consistently overestimate isotropic hyperfine coupling constants. However, inclusion of electron correlation effects in the simplest way via MBPT(2) provides significant improvements in the predictions, but not without occasional failures. In contrast, CCSD results are consistently in very good agreement with experimental results. Inclusion of perturbative triples to CCSD via CCSD(T) leads to small improvements in the predictions, which might not compensate for the extra computational effort at a non-iterative N{sup 7}-scaling in CCSD(T). The importance of these accurate computations of isotropic hyperfine coupling constants to elucidate experimental ESR spectra, to interpret spin-density distributions, and to characterize and identify radical species is illustrated with our results from large organic radicals. Those include species relevant for organic chemistry, petroleum industry, and biochemistry, such as the cyclo-hexyl, 1-adamatyl, and Zn-porphycene anion radicals, inter alia.« less

Structure and Abundance of Nitrous Oxide Complexes in Earth's Atmosphere.

PubMed

Salmon, Steven R; de Lange, Katrina M; Lane, Joseph R

2016-04-07

We have investigated the lowest energy structures and binding energies of a series of atmospherically relevant nitrous oxide (N2O) complexes using explicitly correlated coupled cluster theory. Specifically, we have considered complexes with nitrogen (N2-N2O), oxygen (O2-N2O), argon (Ar-N2O), and water (H2O-N2O). We have calculated rotational constants and harmonic vibrational frequencies for the complexes and the constituent monomers. Statistical mechanics was used to determine the thermodynamic parameters for complex formation as a function of temperature and pressure. These results, in combination with relevant atmospheric data, were used to estimate the abundance of N2O complexes in Earth's atmosphere as a function of altitude. We find that the abundance of N2O complexes in Earth's atmosphere is small but non-negligible, and we suggest that N2O complexes may contribute to absorption of terrestrial radiation and be relevant for understanding the atmospheric fate of N2O.

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soudackov, Alexander; Hammes-Schiffer, Sharon

2015-11-17

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency regimes for the proton donor-acceptor vibrational mode. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term does not significantly impact the rate constants derived using the cumulant expansion approachmore » in any of the regimes studied. The effects of the quadratic term may become significant when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant, however, particularly at high temperatures and for proton transfer interfaces with extremely soft proton donor-acceptor modes that are associated with extraordinarily weak hydrogen bonds. Even with the thermal averaging procedure, the effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances, and the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes. We are grateful for support from National Institutes of Health Grant GM056207 (applications to enzymes) and the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (applications to molecular electrocatalysts).« less

First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride.

PubMed

Rusakov, Yury Yu; Krivdin, Leonid B; Østerstrøm, Freja F; Sauer, Stephan P A; Potapov, Vladimir A; Amosova, Svetlana V

2013-08-21

This paper documents the very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for medium sized organotellurium molecules. The (125)Te-(1)H spin-spin coupling constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels, in good agreement with experimental data. A new full-electron basis set, av3z-J, for tellurium derived from the "relativistic" Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations of spin-spin coupling constants involving tellurium was developed. The SOPPA method shows a much better performance compared to DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while conformational averaging is of prime importance in the calculation of (125)Te-(1)H spin-spin couplings. Based on the performed calculations at the SOPPA(CCSD) level, a marked stereospecificity of geminal and vicinal (125)Te-(1)H spin-spin coupling constants originating in the orientational lone pair effect of tellurium has been established, which opens a new guideline in organotellurium stereochemistry.

Non-minimal derivative coupling gravity in cosmology

NASA Astrophysics Data System (ADS)

Gumjudpai, Burin; Rangdee, Phongsaphat

2015-11-01

We give a brief review of the non-minimal derivative coupling (NMDC) scalar field theory in which there is non-minimal coupling between the scalar field derivative term and the Einstein tensor. We assume that the expansion is of power-law type or super-acceleration type for small redshift. The Lagrangian includes the NMDC term, a free kinetic term, a cosmological constant term and a barotropic matter term. For a value of the coupling constant that is compatible with inflation, we use the combined WMAP9 (WMAP9 + eCMB + BAO + H_0) dataset, the PLANCK + WP dataset, and the PLANCK TT, TE, EE + lowP + Lensing + ext datasets to find the value of the cosmological constant in the model. Modeling the expansion with power-law gives a negative cosmological constants while the phantom power-law (super-acceleration) expansion gives positive cosmological constant with large error bar. The value obtained is of the same order as in the Λ CDM model, since at late times the NMDC effect is tiny due to small curvature.

The Casimir effect in rugby-ball type flux compactifications

NASA Astrophysics Data System (ADS)

Minamitsuji, M.

2008-04-01

We discuss volume stabilization in a 6D braneworld model based on 6D supergravity theory. The internal space is compactified by magnetic flux and contains codimension two 3-branes (conical singularities) as its boundaries. In general the external 4D spacetime is warped and in the unwrapped limit the shape of the internal space looks like a 'rugby ball'. The size of the internal space is not fixed due to the scale invariance of the supergravity theory. We discuss the possibility of volume stabilization by the Casimir effect for a massless, minimally coupled bulk scalar field. The main obstacle in studying this case is that the brane (conical) part of the relevant heat kernel coefficient (a6) has not been formulated. Thus as a first step, we consider the 4D analog model with boundary codimension two 1-branes. The spacetime structure of the 4D model is very similar to that of the original 6D model, where now the relevant heat kernel coefficient is well known. We derive the one-loop effective potential induced by a scalar field in the bulk by employing zeta function regularization with heat kernel analysis. As a result, the volume is stabilized for most possible choices of the parameters. Especially, for a larger degree of warping, our results imply that a large hierarchy between the mass scales and a tiny amount of effective cosmological constant can be realized on the brane. In the non-warped limit the ratio tends to converge to the same value, independently of the bulk gauge coupling constant. Finally, we will analyze volume stabilization in the original model 6D by employing the same mode-sum technique.

Modeling and calculation of RKKY exchange coupling to explain Ti-vacancy-induced ferromagnetism in Ta-doped TiO2

NASA Astrophysics Data System (ADS)

Majidi, Muhammad Aziz; Bupu, Annamaria; Fauzi, Angga Dito

2017-12-01

We present a theoretical study on Ti-vacancy-induced ferromagnetism in anatase TiO2. A recent experimental study has revealed room temperature ferromagnetism in Ta-doped anatase TiO2thin films (Rusydi et al., 2012) [7]. Ta doping assists the formation of Ti vacancies which then induce the formation of localized magnetic moments around the Ti vacancies. As neighboring Ti vacancies are a few unit cells apart, the ferromagnetic order is suspected to be mediated by itinerant electrons. We propose that such an electron-mediated ferromagnetism is driven by Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interaction. To examine our hypothesis, we construct a tight-binding based model Hamiltonian for the anatase TiO2 system. We calculate the RKKY exchange coupling constant of TiO2 as a function of distance between local magnetic moments at various temperatures. We model the system by taking only the layer containing a unit of TiO2, at which the Ti vacancy is believed to form, as our effective two-dimensional unit cell. Our model incorporates the Hubbard repulsive interactions between electrons occupying Ti d orbitals treated within mean-field approximation. The density of states profile resulting from the model captures the relevant electronic properties of TiO2, such as the energy gap of 3.4 eV and the n-type character, which may be a measure of the adequacy of the model. The calculated RKKY coupling constant shows that the ferromagnetic coupling extends up to 3-4 unit cells and enhances slightly as temperature is increased from 0 to 400 K. These results support our hypothesis that the ferromagnetism of this system is driven by RKKY mechanism.

Sigma meson in vacuum and nuclear matter

NASA Astrophysics Data System (ADS)

Menchaca-Maciel, M. C.; Morones-Ibarra, J. R.

2013-04-01

We have obtained the value of the interaction constant g σππ that adjusts the values obtained in the E791 Collaboration at Fermilab and BES Collaboration at the Beijing Electron Positron Collider experiments. To get this we have used the concept of critical width to make compatible the parameters obtained from the Breit-Wigner formula and those obtained from the density function. Also, the total width and effective mass modification of the sigma meson in nuclear matter has been studied in the Walecka model, assuming that the sigma couples to a pair of nucleon-antinucleon states and to particle-hole states, including the in-medium effect of sigma-omega mixing. We have considered, for completeness, the coupling of sigma to two virtual pions. We have found that the sigma meson mass decreases with respect to its value in vacuum and that the contribution of the sigma-omega mixing effect on the mass shift is relevant.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pereira, S.H.; Pinho, A.S.S.; Silva, J.M. Hoff da

In this work the exact Friedmann-Robertson-Walker equations for an Elko spinor field coupled to gravity in an Einstein-Cartan framework are presented. The torsion functions coupling the Elko field spin-connection to gravity can be exactly solved and the FRW equations for the system assume a relatively simple form. In the limit of a slowly varying Elko spinor field there is a relevant contribution to the field equations acting exactly as a time varying cosmological model Λ( t )=Λ{sub *}+3β H {sup 2}, where Λ{sub *} and β are constants. Observational data using distance luminosity from magnitudes of supernovae constraint the parametersmore » Ω {sub m} and β, which leads to a lower limit to the Elko mass. Such model mimics, then, the effects of a dark energy fluid, here sourced by the Elko spinor field. The density perturbations in the linear regime were also studied in the pseudo-Newtonian formalism.« less

Renormalization of Supersymmetric QCD on the Lattice

NASA Astrophysics Data System (ADS)

Costa, Marios; Panagopoulos, Haralambos

2018-03-01

We perform a pilot study of the perturbative renormalization of a Supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider Supersymmetric N=1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves theWilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naive discretization. The gauge group that we consider is SU(Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α, are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (ZΨ), gluon (Zu), gluino (Zλ), squark (ZA±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

Accelerating universe with time variation of G and Λ

NASA Astrophysics Data System (ADS)

Darabi, F.

2012-03-01

We study a gravitational model in which scale transformations play the key role in obtaining dynamical G and Λ. We take a non-scale invariant gravitational action with a cosmological constant and a gravitational coupling constant. Then, by a scale transformation, through a dilaton field, we obtain a new action containing cosmological and gravitational coupling terms which are dynamically dependent on the dilaton field with Higgs type potential. The vacuum expectation value of this dilaton field, through spontaneous symmetry breaking on the basis of anthropic principle, determines the time variations of G and Λ. The relevance of these time variations to the current acceleration of the universe, coincidence problem, Mach's cosmological coincidence and those problems of standard cosmology addressed by inflationary models, are discussed. The current acceleration of the universe is shown to be a result of phase transition from radiation toward matter dominated eras. No real coincidence problem between matter and vacuum energy densities exists in this model and this apparent coincidence together with Mach's cosmological coincidence are shown to be simple consequences of a new kind of scale factor dependence of the energy momentum density as ρ˜ a -4. This model also provides the possibility for a super fast expansion of the scale factor at very early universe by introducing exotic type matter like cosmic strings.

Supersymmetric QCD on the lattice: An exploratory study

NASA Astrophysics Data System (ADS)

Costa, M.; Panagopoulos, H.

2017-08-01

We perform a pilot study of the perturbative renormalization of a supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider supersymmetric N =1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves the Wilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naïve discretization. The gauge group that we consider is S U (Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α , are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (Zψ), gluon (Zu), gluino (Zλ), squark (ZA ±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

Relativistic force field: parametric computations of proton-proton coupling constants in (1)H NMR spectra.

PubMed

Kutateladze, Andrei G; Mukhina, Olga A

2014-09-05

Spin-spin coupling constants in (1)H NMR carry a wealth of structural information and offer a powerful tool for deciphering molecular structures. However, accurate ab initio or DFT calculations of spin-spin coupling constants have been very challenging and expensive. Scaling of (easy) Fermi contacts, fc, especially in the context of recent findings by Bally and Rablen (Bally, T.; Rablen, P. R. J. Org. Chem. 2011, 76, 4818), offers a framework for achieving practical evaluation of spin-spin coupling constants. We report a faster and more precise parametrization approach utilizing a new basis set for hydrogen atoms optimized in conjunction with (i) inexpensive B3LYP/6-31G(d) molecular geometries, (ii) inexpensive 4-31G basis set for carbon atoms in fc calculations, and (iii) individual parametrization for different atom types/hybridizations, not unlike a force field in molecular mechanics, but designed for the fc's. With the training set of 608 experimental constants we achieved rmsd <0.19 Hz. The methodology performs very well as we illustrate with a set of complex organic natural products, including strychnine (rmsd 0.19 Hz), morphine (rmsd 0.24 Hz), etc. This precision is achieved with much shorter computational times: accurate spin-spin coupling constants for the two conformers of strychnine were computed in parallel on two 16-core nodes of a Linux cluster within 10 min.

Effects of mucosal loading on vocal fold vibration.

PubMed

Tao, Chao; Jiang, Jack J

2009-06-01

A chain model was proposed in this study to examine the effects of mucosal loading on vocal fold vibration. Mucosal loading was defined as the loading caused by the interaction between the vocal folds and the surrounding tissue. In the proposed model, the vocal folds and the surrounding tissue were represented by a series of oscillators connected by a coupling spring. The lumped masses, springs, and dampers of the oscillators modeled the tissue properties of mass, stiffness, and viscosity, respectively. The coupling spring exemplified the tissue interactions. By numerically solving this chain model, the effects of mucosal loading on the phonation threshold pressure, phonation instability pressure, and energy distribution in a voice production system were studied. It was found that when mucosal loading is small, phonation threshold pressure increases with the damping constant R(r), the mass constant R(m), and the coupling constant R(mu) of mucosal loading but decreases with the stiffness constant R(k). Phonation instability pressure is also related to mucosal loading. It was found that phonation instability pressure increases with the coupling constant R(mu) but decreases with the stiffness constant R(k) of mucosal loading. Therefore, it was concluded that mucosal loading directly affects voice production.

Effects of mucosal loading on vocal fold vibration

NASA Astrophysics Data System (ADS)

Tao, Chao; Jiang, Jack J.

2009-06-01

A chain model was proposed in this study to examine the effects of mucosal loading on vocal fold vibration. Mucosal loading was defined as the loading caused by the interaction between the vocal folds and the surrounding tissue. In the proposed model, the vocal folds and the surrounding tissue were represented by a series of oscillators connected by a coupling spring. The lumped masses, springs, and dampers of the oscillators modeled the tissue properties of mass, stiffness, and viscosity, respectively. The coupling spring exemplified the tissue interactions. By numerically solving this chain model, the effects of mucosal loading on the phonation threshold pressure, phonation instability pressure, and energy distribution in a voice production system were studied. It was found that when mucosal loading is small, phonation threshold pressure increases with the damping constant Rr, the mass constant Rm, and the coupling constant Rμ of mucosal loading but decreases with the stiffness constant Rk. Phonation instability pressure is also related to mucosal loading. It was found that phonation instability pressure increases with the coupling constant Rμ but decreases with the stiffness constant Rk of mucosal loading. Therefore, it was concluded that mucosal loading directly affects voice production.

On N = 1 partition functions without R-symmetry

DOE PAGES

Knodel, Gino; Liu, James T.; Zayas, Leopoldo A. Pando

2015-03-25

Here, we examine the dependence of four-dimensional Euclidean N = 1 partition functions on coupling constants. In particular, we focus on backgrounds without R-symmetry, which arise in the rigid limit of old minimal supergravity. Backgrounds preserving a single supercharge may be classified as having either trivial or SU(2) structure, with the former including S 4. We show that, in the absence of additional symmetries, the partition function depends non-trivially on all couplings in the trivial structure case, and (anti)-holomorphically on couplings in the SU(2) structure case. In both cases, this allows for ambiguities in the form of finite counterterms, whichmore » in principle render the partition function unphysical. However, we argue that on dimensional grounds, ambiguities are restricted to finite powers in relevant couplings, and can therefore be kept under control. On the other hand, for backgrounds preserving supercharges of opposite chiralities, the partition function is completely independent of all couplings. In this case, the background admits an R-symmetry, and the partition function is physical, in agreement with the results obtained in the rigid limit of new minimal supergravity. Based on a systematic analysis of supersymmetric invariants, we also demonstrate that N = 1 localization is not possible for backgrounds without R-symmetry.« less

Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods.

PubMed

Dalbouha, S; Senent, M L; Komiha, N; Domínguez-Gómez, R

2016-09-28

Various astrophysical relevant molecules obeying the empirical formula C 2 H 3 NO are characterized using explicitly correlated coupled cluster methods (CCSD(T)-F12). Rotational and rovibrational parameters are provided for four isomers: methyl isocyanate (CH 3 NCO), methyl cyanate (CH 3 OCN), methyl fulminate (CH 3 ONC), and acetonitrile N-oxide (CH 3 CNO). A CH 3 CON transition state is inspected. A variational procedure is employed to explore the far infrared region because some species present non-rigidity. Second order perturbation theory is used for the determination of anharmonic frequencies, rovibrational constants, and to predict Fermi resonances. Three species, methyl cyanate, methyl fulminate, and CH 3 CON, show a unique methyl torsion hindered by energy barriers. In methyl isocyanate, the methyl group barrier is so low that the internal top can be considered a free rotor. On the other hand, acetonitrile N-oxide presents a linear skeleton, C 3v symmetry, and free internal rotation. Its equilibrium geometry depends strongly on electron correlation. The remaining isomers present a bend skeleton. Divergences between theoretical rotational constants and previous parameters fitted from observed lines for methyl isocyanate are discussed on the basis of the relevant rovibrational interaction and the quasi-linearity of the molecular skeleton.

Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods

NASA Astrophysics Data System (ADS)

Dalbouha, S.; Senent, M. L.; Komiha, N.; Domínguez-Gómez, R.

2016-09-01

Various astrophysical relevant molecules obeying the empirical formula C2H3NO are characterized using explicitly correlated coupled cluster methods (CCSD(T)-F12). Rotational and rovibrational parameters are provided for four isomers: methyl isocyanate (CH3NCO), methyl cyanate (CH3OCN), methyl fulminate (CH3ONC), and acetonitrile N-oxide (CH3CNO). A CH3CON transition state is inspected. A variational procedure is employed to explore the far infrared region because some species present non-rigidity. Second order perturbation theory is used for the determination of anharmonic frequencies, rovibrational constants, and to predict Fermi resonances. Three species, methyl cyanate, methyl fulminate, and CH3CON, show a unique methyl torsion hindered by energy barriers. In methyl isocyanate, the methyl group barrier is so low that the internal top can be considered a free rotor. On the other hand, acetonitrile N-oxide presents a linear skeleton, C3v symmetry, and free internal rotation. Its equilibrium geometry depends strongly on electron correlation. The remaining isomers present a bend skeleton. Divergences between theoretical rotational constants and previous parameters fitted from observed lines for methyl isocyanate are discussed on the basis of the relevant rovibrational interaction and the quasi-linearity of the molecular skeleton.

The complete NLO corrections to dijet hadroproduction

NASA Astrophysics Data System (ADS)

Frederix, R.; Frixione, S.; Hirschi, V.; Pagani, D.; Shao, H.-S.; Zaro, M.

2017-04-01

We study the production of jets in hadronic collisions, by computing all contributions proportional to α S n α m , with n + m = 2 and n + m = 3. These correspond to leading and next-to-leading order results, respectively, for single-inclusive and dijet observables in a perturbative expansion that includes both QCD and electroweak effects. We discuss issues relevant to the definition of hadronic jets in the context of electroweak corrections, and present sample phenomenological predictions for the 13-TeV LHC. We find that both the leading and next-to-leading order contributions largely respect the relative hierarchy established by the respective coupling-constant combinations.

Laser-stimulated electric quadrupole transitions in the molecular hydrogen ion H2+

NASA Astrophysics Data System (ADS)

Korobov, V. I.; Danev, P.; Bakalov, D.; Schiller, S.

2018-03-01

Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. We report the results of the calculations of the rate of laser-induced electric quadrupole transitions between a large set of ro-vibrational states of H2+. The hyperfine and Zeeman structure of the E 2 transition spectrum and the effects of the laser polarization are treated in detail. The treatment is generally applicable to molecules in 2Σ states. We also present the nuclear spin-electron spin-coupling constants, computed with a precision ten times higher than previously obtained.

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

NASA Astrophysics Data System (ADS)

Demissie, Taye B.

2017-11-01

The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 73Ge, 119Sn, and 207Pb [X(CCMe)4, Me2X(CCMe)2, and Me3XCCH] are presented. The results are obtained from non-relativistic as well as two- and four-component relativistic density functional theory (DFT) calculations. The scalar and spin-orbit relativistic contributions as well as the total relativistic corrections are determined. The main relativistic effect in these molecules is not due to spin-orbit coupling but rather to the scalar relativistic contraction of the s-shells. The correlation between the calculated and experimental indirect spin-spin coupling constants showed that the four-component relativistic density functional theory (DFT) approach using the Perdew's hybrid scheme exchange-correlation functional (PBE0; using the Perdew-Burke-Ernzerhof exchange and correlation functionals) gives results in good agreement with experimental values. The indirect spin-spin coupling constants calculated using the spin-orbit zeroth order regular approximation together with the hybrid PBE0 functional and the specially designed J-coupling (JCPL) basis sets are in good agreement with the results obtained from the four-component relativistic calculations. For the coupling constants involving the heavy atoms, the relativistic corrections are of the same order of magnitude compared to the non-relativistically calculated results. Based on the comparisons of the calculated results with available experimental values, the best results for all the chemical shifts and non-existing indirect spin-spin coupling constants for all the molecules are reported, hoping that these accurate results will be used to benchmark future DFT calculations. The present study also demonstrates that the four-component relativistic DFT method has reached a level of maturity that makes it a convenient and accurate tool to calculate indirect spin-spin coupling constants of "large" molecular systems involving heavy atoms.

Elasticity of the Earth's Lower Mantle Minerals at High Pressures: Implications to Understanding Seismic Observations of the Deep Mantle

NASA Astrophysics Data System (ADS)

Lin, J. F.; Yang, J.; Fu, S.

2017-12-01

Elasticity of the candidate lower-mantle minerals at relevant P-T conditions of the region provides critical information in understanding seismic profiles, compositional and mineralogical models, and geodynamic processes of the Earth's interior. Here we will discuss recent major research advances in the investigation of the elasticity of major lower-mantle minerals in a high-pressure diamond anvil cell coupled with Brillouin Light Scattering, Impulsive Stimulated Scattering (ISS), and X-ray diffraction. These have permitted direct and reliable measurements of both Vp and Vs to derive full elastic constants of single-crystal ferropericlase and (Fe, Al)-bearing bridgmanite as well as velocity profiles of polycrystalline silicate post-perovskite at relevant lower-mantle pressures. The effects of the spin transition on the single-crystal elasticity of ferropericlase are now well understood experimentally and theoretically1,2: the spin transition causes drastic softening in elastic constants involving the compressive stress component (C11 and C12) due to the additional Gibbs free energy term arising from the mixing of the high-spin and low-spin states, while the elastic constant(s) related to the shear stress component (C44) is not affected. This leads to significant reduction in VP/VS ratio within the spin transition of ferropericlase in the mid-lower mantle. The derived single-crystal Cij of bridgmanite at lower mantle pressures display relatively small elastic Vp and Vs anisotropies as compared to the ferropericlase counterpart. Using thermoelastic modelling, we will discuss the application of the elasticity of ferropericlase, bridgmanite, and silicate post-perovskite at relevant conditions of the Earth's lower mantle to differentiate the role of the thermal vs. chemical perturbations as well as the spin transition and iron partitioning effects in the reported seismic lateral heterogeneity in lower mantle as well as the D″ zone region3,4. We will address how recent elasticity results are applied to advance our understanding of seismic structures, mineralogical models, and geodynamic processes of the deep Earth's interior. References: 1Yang et al., Sci. Rep., 2015; 2Fu et al., Phys. Rev. Lett., 2017; 3Yang et al., J. Geophys. Res., 2016; 4Wu et al., Nature Comm., 2017.

DOE Office of Scientific and Technical Information (OSTI.GOV)

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP.more » Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.« less

Interstate vibronic coupling constants between electronic excited states for complex molecules

NASA Astrophysics Data System (ADS)

Fumanal, Maria; Plasser, Felix; Mai, Sebastian; Daniel, Chantal; Gindensperger, Etienne

2018-03-01

In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is applied to get access to the interstate vibronic coupling constants at the time-dependent density functional theory level through the overlap integrals between excited-state adiabatic auxiliary wavefunctions. We discuss the advantages of such method and its potential for future applications to address complex systems, in particular, those where multiple electronic states are energetically closely lying and interact. We apply the protocol to the study of prototype rhenium carbonyl complexes [Re(CO)3(N,N)(L)]n+ for which non-adiabatic quantum dynamics within the linear vibronic coupling model and including spin-orbit coupling have been reported recently.

A finite parallel zone model to interpret and extend Giddings' coupling theory for the eddy-dispersion in porous chromatographic media.

PubMed

Desmet, Gert

2013-11-01

The finite length parallel zone (FPZ)-model is proposed as an alternative model for the axial- or eddy-dispersion caused by the occurrence of local velocity biases or flow heterogeneities in porous media such as those used in liquid chromatography columns. The mathematical plate height expression evolving from the model shows that the A- and C-term band broadening effects that can originate from a given velocity bias should be coupled in an exponentially decaying way instead of harmonically as proposed in Giddings' coupling theory. In the low and high velocity limit both models converge, while a 12% difference can be observed in the (practically most relevant) intermediate range of reduced velocities. Explicit expressions for the A- and C-constants appearing in the exponential decay-based plate height expression have been derived for each of the different possible velocity bias levels (single through-pore and particle level, multi-particle level and trans-column level). These expressions allow to directly relate the band broadening originating from these different levels to the local fundamental transport parameters, hence offering the possibility to include a velocity-dependent and, if, needed retention factor-dependent transversal dispersion coefficient. Having developed the mathematics for the general case wherein a difference in retention equilibrium establishes between the two parallel zones, the effect of any possible local variations in packing density and/or retention capacity on the eddy-dispersion can be explicitly accounted for as well. It is furthermore also shown that, whereas the lumped transport parameter model used in the basic variant of the FPZ-model only provides a first approximation of the true decay constant, the model can be extended by introducing a constant correction factor to correctly account for the continuous transversal dispersion transport in the velocity bias zones. Copyright © 2013 Elsevier B.V. All rights reserved.

Predicting heterocyclic ring coupling constants through a conformational search of tetra-O-methyl-(+)-catechin

Treesearch

Fred L. Tobiason; Richard W. Hemingway

1994-01-01

A GMMX conformational search routine gives a family of conformations that reflects the Boltzmann-averaged heterocyclic ring conformation as evidenced by accurate prediction of all three coupling constants observed for tetra-O-methyl-(+)-catechin.

Predicting heterocyclic ring coupling constants through a conformational search of tetra-o-methyl-(+)-catechin

Treesearch

Fred L. Tobiason; Richard w. Hemingway

1994-01-01

A GMMXe conformational search routine gives a family a conformations that reflects the boltzmann-averaged heterocyclic ring conformation as evidence by accurate prediction of all three coupling constants observed for tetra-O-methyl-(+)-catechin.

Lattice quantum gravity and asymptotic safety

NASA Astrophysics Data System (ADS)

Laiho, J.; Bassler, S.; Coumbe, D.; Du, D.; Neelakanta, J. T.

2017-09-01

We study the nonperturbative formulation of quantum gravity defined via Euclidean dynamical triangulations (EDT) in an attempt to make contact with Weinberg's asymptotic safety scenario. We find that a fine-tuning is necessary in order to recover semiclassical behavior. Such a fine-tuning is generally associated with the breaking of a target symmetry by the lattice regulator; in this case we argue that the target symmetry is the general coordinate invariance of the theory. After introducing and fine-tuning a nontrivial local measure term, we find no barrier to taking a continuum limit, and we find evidence that four-dimensional, semiclassical geometries are recovered at long distance scales in the continuum limit. We also find that the spectral dimension at short distance scales is consistent with 3 /2 , a value that could resolve the tension between asymptotic safety and the holographic entropy scaling of black holes. We argue that the number of relevant couplings in the continuum theory is one, once symmetry breaking by the lattice regulator is accounted for. Such a theory is maximally predictive, with no adjustable parameters. The cosmological constant in Planck units is the only relevant parameter, which serves to set the lattice scale. The cosmological constant in Planck units is of order 1 in the ultraviolet and undergoes renormalization group running to small values in the infrared. If these findings hold up under further scrutiny, the lattice may provide a nonperturbative definition of a renormalizable quantum field theory of general relativity with no adjustable parameters and a cosmological constant that is naturally small in the infrared.

Boson mapping techniques applied to constant gauge fields in QCD

NASA Technical Reports Server (NTRS)

Hess, Peter Otto; Lopez, J. C.

1995-01-01

Pairs of coordinates and derivatives of the constant gluon modes are mapped to new gluon-pair fields and their derivatives. Applying this mapping to the Hamiltonian of constant gluon fields results for large coupling constants into an effective Hamiltonian which separates into one describing a scalar field and another one for a field with spin two. The ground state is dominated by pairs of gluons coupled to color and spin zero with slight admixtures of color zero and spin two pairs. As color group we used SU(2).

Vicinal fluorine-fluorine coupling constants: Fourier analysis.

PubMed

San Fabián, J; Westra Hoekzema, A J A

2004-10-01

Stereochemical dependences of vicinal fluorine-fluorine nuclear magnetic resonance coupling constants (3JFF) have been studied with the multiconfigurational self-consistent field in the restricted active space approach, with the second-order polarization propagator approximation (SOPPA), and with density functional theory. The SOPPA results show the best overall agreement with experimental couplings. The relationship with the dihedral angle between the coupled fluorines has been studied by Fourier analysis, the result is very different from that of proton-proton couplings. The Fourier coefficients do not resemble those of a typical Karplus equation. The four nonrelativistic contributions to the coupling constants of 1,2-difluoroethane configurations have been studied separately showing that up to six Fourier coefficients are required to reproduce the calculated values satisfactorily. Comparison with Fourier coefficients for matching hydrogen fluoride dimer configurations suggests that the higher order Fourier coefficients (Cn> or =3) originate mainly from through-space Fermi contact interaction. The through-space interaction is the main reason 3JFF do not follow the Karplus equation. (c) 2004 American Institute of Physics

Vicinal fluorine-fluorine coupling constants: Fourier analysis

NASA Astrophysics Data System (ADS)

San Fabián, J.; Westra Hoekzema, A. J. A.

2004-10-01

Stereochemical dependences of vicinal fluorine-fluorine nuclear magnetic resonance coupling constants (3JFF) have been studied with the multiconfigurational self-consistent field in the restricted active space approach, with the second-order polarization propagator approximation (SOPPA), and with density functional theory. The SOPPA results show the best overall agreement with experimental couplings. The relationship with the dihedral angle between the coupled fluorines has been studied by Fourier analysis, the result is very different from that of proton-proton couplings. The Fourier coefficients do not resemble those of a typical Karplus equation. The four nonrelativistic contributions to the coupling constants of 1,2-difluoroethane configurations have been studied separately showing that up to six Fourier coefficients are required to reproduce the calculated values satisfactorily. Comparison with Fourier coefficients for matching hydrogen fluoride dimer configurations suggests that the higher order Fourier coefficients (Cn⩾3) originate mainly from through-space Fermi contact interaction. The through-space interaction is the main reason 3JFF do not follow the Karplus equation.

Quark masses and strong coupling constant in 2+1 flavor QCD

DOE PAGES

Maezawa, Y.; Petreczky, P.

2016-08-30

We present a determination of the strange, charm and bottom quark masses as well as the strong coupling constant in 2+1 flavor lattice QCD simulations using highly improved staggered quark action. The ratios of the charm quark mass to the strange quark mass and the bottom quark mass to the charm quark mass are obtained from the meson masses calculated on the lattice and found to be mc/ms = 11.877(91) and mb/mc = 4.528(57) in the continuum limit. We also determine the strong coupling constant and the charm quark mass using the moments of pseudoscalar charmonium correlators: α s(μ =more » m c) = 0.3697(85) and mc(μ = mc) = 1.267(12) GeV. Our result for αs corresponds to the determination of the strong coupling constant at the lowest energy scale so far and is translated to the value α s(μ = M Z, n f = 5) = 0.11622(84).« less

Theoretical Investigation of Kinetic Processes in Small Radicals of Importance in Combustion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alexander, Millard; Dagdigian, Paul J.

Our group studies inelastic and reactive collisions of small molecules, focusing on radicals important in combustion environments. The goal is the better understanding of kinetic processes that may be difficult to access experimentally. An essential component is the accurate determination and fitting of potential energy surfaces (PESs). After fitting the ab initio points to obtain global PESs, we treat the dynamics using time-independent (close-coupling) methods. Cross sections and rate constants for collisions of are determined with our Hibridon program suite . We have studied energy transfer (rotationally, vibrationally, and/or electronically inelastic) in small hydrocarbon radicals (CH 2 and CH 3)more » and the CN radical. We have made a comparison with experimental measurements of relevant rate constants for collisions of these radicals. Also, we have calculated accurate transport properties using state-of-the-art PESs and to investigate the sensitivity to these parameters in 1-dimensional flame simulations. Of particular interest are collision pairs involving the light H atom.« less

Autonomous Rhythmic Drug Delivery Systems Based on Chemical and Biochemomechanical Oscillators

NASA Astrophysics Data System (ADS)

Siegel, Ronald A.

While many drug delivery systems target constant, or zero-order drug release, certain drugs and hormones must be delivered in rhythmic pulses in order to achieve their optimal effect. Here we describe studies with two model autonomous rhythmic delivery systems. The first system is driven by a pH oscillator that modulates the ionization state of a model drug, benzoic acid, which can permeate through a lipophilic membrane when the drug is uncharged. The second system is based on a nonlinear negative feedback instability that arises from coupling of swelling of a hydrogel membrane to an enzymatic reaction, with the hydrogel controlling access of substrate to the enzyme, and the enzyme's product controlling the hydrogel's swelling state. The latter system, whose autonomous oscillations are driven by glucose at constant external activity, is shown to deliver gonadotropin releasing hormone (GnRH) in rhythmic pulses, with periodicity of the same order as observed in sexually mature adult humans. Relevant experimental results and some mathematical models are reviewed.

A phenomenological study of photon production in low energy neutrino nucleon scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jenkins, James P; Goldman, Terry J

2009-01-01

Low energy photon production is an important background to many current and future precision neutrino experiments. We present a phenomenological study of t-channel radiative corrections to neutral current neutrino nucleus scattering. After introducing the relevant processes and phenomenological coupling constants, we will explore the derived energy and angular distributions as well as total cross-section predictions along with their estimated uncertainties. This is supplemented throughout with comments on possible experimental signatures and implications. We conclude with a general discussion of the analysis in the context of complimentary methodologies. This is based on a talk presented at the DPF 2009 meeting inmore » Detroit MI.« less

Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics

PubMed Central

Ganzenmüller, Georg C.; Hiermaier, Stefan; Steinhauser, Martin O.

2012-01-01

We propose a thermodynamically consistent and energy-conserving temperature coupling scheme between the atomistic and the continuum domain. The coupling scheme links the two domains using the DPDE (Dissipative Particle Dynamics at constant Energy) thermostat and is designed to handle strong temperature gradients across the atomistic/continuum domain interface. The fundamentally different definitions of temperature in the continuum and atomistic domain – internal energy and heat capacity versus particle velocity – are accounted for in a straightforward and conceptually intuitive way by the DPDE thermostat. We verify the here-proposed scheme using a fluid, which is simultaneously represented as a continuum using Smooth Particle Hydrodynamics, and as an atomistically resolved liquid using Molecular Dynamics. In the case of equilibrium contact between both domains, we show that the correct microscopic equilibrium properties of the atomistic fluid are obtained. As an example of a strong non-equilibrium situation, we consider the propagation of a steady shock-wave from the continuum domain into the atomistic domain, and show that the coupling scheme conserves both energy and shock-wave dynamics. To demonstrate the applicability of our scheme to real systems, we consider shock loading of a phospholipid bilayer immersed in water in a multi-scale simulation, an interesting topic of biological relevance. PMID:23300586

Review of lattice results concerning low-energy particle physics: Flavour Lattice Averaging Group (FLAG).

PubMed

Aoki, S; Aoki, Y; Bečirević, D; Bernard, C; Blum, T; Colangelo, G; Della Morte, M; Dimopoulos, P; Dürr, S; Fukaya, H; Golterman, M; Gottlieb, Steven; Hashimoto, S; Heller, U M; Horsley, R; Jüttner, A; Kaneko, T; Lellouch, L; Leutwyler, H; Lin, C-J D; Lubicz, V; Lunghi, E; Mawhinney, R; Onogi, T; Pena, C; Sachrajda, C T; Sharpe, S R; Simula, S; Sommer, R; Vladikas, A; Wenger, U; Wittig, H

2017-01-01

We review lattice results related to pion, kaon, D - and B -meson physics with the aim of making them easily accessible to the particle-physics community. More specifically, we report on the determination of the light-quark masses, the form factor [Formula: see text], arising in the semileptonic [Formula: see text] transition at zero momentum transfer, as well as the decay constant ratio [Formula: see text] and its consequences for the CKM matrix elements [Formula: see text] and [Formula: see text]. Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of [Formula: see text] and [Formula: see text] Chiral Perturbation Theory. We review the determination of the [Formula: see text] parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. The latter quantities are an addition compared to the previous review. For the heavy-quark sector, we provide results for [Formula: see text] and [Formula: see text] (also new compared to the previous review), as well as those for D - and B -meson-decay constants, form factors, and mixing parameters. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. Finally, we review the status of lattice determinations of the strong coupling constant [Formula: see text].

Maternal melatonin selectively inhibits cortisol production in the primate fetal adrenal gland

PubMed Central

Torres-Farfan, Claudia; Richter, Hans G; Germain, Alfredo M; Valenzuela, Guillermo J; Campino, Carmen; Rojas-García, Pedro; Forcelledo, María Luisa; Torrealba, Fernando; Serón-Ferré, María

2004-01-01

We tested the hypothesis that in primates, maternal melatonin restrains fetal and newborn adrenal cortisol production. A functional G-protein-coupled MT1 membrane-bound melatonin receptor was detected in 90% gestation capuchin monkey fetal adrenals by (a) 2-[125I] iodomelatonin binding (Kd, 75.7 ± 6.9 pm; Bmax, 2.6 ± 0.4 fmol (mg protein)−1), (b) cDNA identification, and (c) melatonin inhibition of adrenocorticotrophic hormone (ACTH)- and corticotrophin-releasing hormone (CRH)-stimulated cortisol but not of dehydroepiandrosterone sulphate (DHAS) production in vitro. Melatonin also inhibited ACTH-induced 3β-hydroxysteroid dehydrogenase mRNA expression. To assess the physiological relevance of these findings, we next studied the effect of chronic maternal melatonin suppression (induced by exposure to constant light during the last third of gestation) on maternal plasma oestradiol during gestation and on plasma cortisol concentration in the 4- to 6-day-old newborn. Constant light suppressed maternal melatonin without affecting maternal plasma oestradiol concentration, consistent with no effect on fetal DHAS, the precursor of maternal oestradiol. However, newborns from mothers under constant light condition had twice as much plasma cortisol as newborns from mothers maintained under a normal light–dark schedule. Newborns from mothers exposed to chronic constant light and daily melatonin replacement had normal plasma cortisol concentration. Our results support a role of maternal melatonin in fetal and neonatal primate cortisol regulation. PMID:14673186

Electrical Coupling Between Glial Cells in the Rat Retina

PubMed Central

Ceelen, Paul W.; Lockridge, Amber; Newman, Eric A.

2008-01-01

The strength of electrical coupling between retinal glial cells was quantified with simultaneous whole-cell current-clamp recordings from astrocyte–astrocyte, astrocyte–Müller cell, and Müller cell–Müller cell pairs in the acutely isolated rat retina. Experimental results were fit and space constants determined using a resistive model of the glial cell network that assumed a homogeneous two-dimensional glial syncytium. The effective space constant (the distance from the point of stimulation to where the voltage falls to 1/e) equaled 12.9, 6.2, and 3.7 µm, respectively for astrocyte–astrocyte, astrocyte–Müller cell, and Müller cell–Müller cell coupling. The addition of 1 mM Ba2+ had little effect on network space constants, while 0.5 mM octanol shortened the space constants to 4.7, 4.4, and 2.6 µm for the three types of coupling. For a given distance separating cell pairs, the strength of coupling showed considerable variability. This variability in coupling strength was reproduced accurately by a second resistive model of the glial cell network (incorporating discrete astrocytes spaced at varying distances from each other), demonstrating that the variability was an intrinsic property of the glial cell network. Coupling between glial cells in the retina may permit the intercellular spread of ions and small molecules, including messengers mediating Ca2+ wave propagation, but it is too weak to carry significant K+ spatial buffer currents. PMID:11424187

Constraints on the {omega}- and {sigma}-meson coupling constants with dibaryons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faessler, A.; Buchmann, A.J.; Krivoruchenko, M.I.

The effect of narrow dibaryon resonances on basic nuclear matter properties and on the structure of neutron stars is investigated in mean-field theory and in relativistic Hartree approximation. The existence of massive neutron stars imposes constraints on the coupling constants of the {omega} and {sigma} mesons with dibaryons. In the allowed region of the parameter space of the coupling constants, a Bose condensate of the light dibaryon candidates d{sub 1}(1920) and d{sup {prime}}(2060) is stable against compression. This proves the stability of the ground state of heterophase nuclear matter with a Bose condensate of light dibaryons. {copyright} {ital 1997} {italmore » The American Physical Society}« less

Phases of a fermionic model with chiral condensates and Cooper pairs in 1+1 dimensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mihaila, Bogdan; Blagoev, Krastan B.; MIND Institute, Albuquerque, New Mexico 87131

2006-01-01

We study the phase structure of a 4-fermi model with three bare coupling constants, which potentially has three types of bound states. This model is a generalization of the model discussed previously by [A. Chodos, F. Cooper, W. Mao, H. Minakata, and A. Singh, Phys. Rev. D 61, 045011 (2000).], which contained both chiral condensates and Cooper pairs. For this generalization we find that there are two independent renormalized coupling constants which determine the phase structure at finite density and temperature. We find that the vacuum can be in one of three distinct phases depending on the value of thesemore » two renormalized coupling constants.« less

Quantum-gravity predictions for the fine-structure constant

NASA Astrophysics Data System (ADS)

Eichhorn, Astrid; Held, Aaron; Wetterich, Christof

2018-07-01

Asymptotically safe quantum fluctuations of gravity can uniquely determine the value of the gauge coupling for a large class of grand unified models. In turn, this makes the electromagnetic fine-structure constant calculable. The balance of gravity and matter fluctuations results in a fixed point for the running of the gauge coupling. It is approached as the momentum scale is lowered in the transplanckian regime, leading to a uniquely predicted value of the gauge coupling at the Planck scale. The precise value of the predicted fine-structure constant depends on the matter content of the grand unified model. It is proportional to the gravitational fluctuation effects for which computational uncertainties remain to be settled.

A novel constant-force scanning probe incorporating mechanical-magnetic coupled structures.

PubMed

Wang, Hongxi; Zhao, Jian; Gao, Renjing; Yang, Yintang

2011-07-01

A one-dimensional scanning probe with constant measuring force is designed and fabricated by utilizing the negative stiffness of the magnetic coupled structure, which mainly consists of the magnetic structure, the parallel guidance mechanism, and the pre-stressed spring. Based on the theory of material mechanics and the equivalent surface current model for computing the magnetic force, the analytical model of the scanning probe subjected to multi-forces is established, and the nonlinear relationship between the measuring force and the probe displacement is obtained. The practicability of introducing magnetic coupled structure in the constant-force probe is validated by the consistency of the results in numerical simulation and experiments.

Quantum and spectral properties of the Labyrinth model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takahashi, Yuki, E-mail: takahasy@math.uci.edu

2016-06-15

We consider the Labyrinth model, which is a two-dimensional quasicrystal model. We show that the spectrum of this model, which is known to be a product of two Cantor sets, is an interval for small values of the coupling constant. We also consider the density of states measure of the Labyrinth model and show that it is absolutely continuous with respect to Lebesgue measure for almost all values of coupling constants in the small coupling regime.

DOE Office of Scientific and Technical Information (OSTI.GOV)

AlHallak, M.; Chamoun, N.; Physikalisches Institut der Universität Bonn,Nußalle 12, D-53115 Bonn

We present a model of power law inflation generated by variation of the strong coupling constant. We then extend the model to two varying coupling constants which leads to a potential consisting of a linear combination of exponential terms. Some variants of the latter may be self-consistent and can accommodate the experimental data of the Planck 2015 and other recent experiments.

Epoxidation with Possibilities: Discovering Stereochemistry in Organic Chemistry via Coupling Constants

ERIC Educational Resources Information Center

Treadwell, Edward M.; Yan, Zhiqing; Xiao, Xiao

2017-01-01

A one-day laboratory epoxidation experiment, requiring no purification, is described, wherein the students are given an "unknown" stereoisomer of 3-hexen-1-ol, and use [superscript 1]H NMR coupling constants to determine the stereochemistry of their product. From this they work backward to determine the stereochemistry of their starting…

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar; Sauer, Stephan P. A., E-mail: sauer@kiku.dk

2014-10-21

We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the {sup 1}J(C–H) coupling constant of CH{sub 4} using a decomposition into contributions from localized molecular orbitals and compare with the {sup 1}J(N–H) coupling constant in NH{sub 3}. In particular, we discuss the well known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) in the DALTON program. Comparing themore » changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms on the contribution to the coupling from the localized bonding orbital between these atoms. This disturbs the subtle balance between the molecular orbital contributions, which lead to the UDS in methane.« less

Cosmological dynamics with non-minimally coupled scalar field and a constant potential function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hrycyna, Orest; Szydłowski, Marek, E-mail: orest.hrycyna@ncbj.gov.pl, E-mail: marek.szydlowski@uj.edu.pl

2015-11-01

Dynamical systems methods are used to investigate global behaviour of the spatially flat Friedmann-Robertson-Walker cosmological model in gravitational theory with a non-minimally coupled scalar field and a constant potential function. We show that the system can be reduced to an autonomous three-dimensional dynamical system and additionally is equipped with an invariant manifold corresponding to an accelerated expansion of the universe. Using this invariant manifold we find an exact solution of the reduced dynamics. We investigate all solutions for all admissible initial conditions using theory of dynamical systems to obtain a classification of all evolutional paths. The right-hand sides of themore » dynamical system depend crucially on the value of the non-minimal coupling constant therefore we study bifurcation values of this parameter under which the structure of the phase space changes qualitatively. We found a special bifurcation value of the non-minimal coupling constant which is distinguished by dynamics of the model and may suggest some additional symmetry in matter sector of the theory.« less

Rotational Spectra and Nuclear Quadrupole Coupling Constants of Iodoimidazoles

NASA Astrophysics Data System (ADS)

Cooper, Graham A.; Anderson, Cara J.; Medcraft, Chris; Legon, Anthony; Walker, Nick

2017-06-01

The microwave spectra of two isomers of iodoimidazole have been recorded and assigned with resolution of their nuclear quadrupole coupling constants. These constants have been analysed in terms of the conjugation between the lone pairs on the iodine atom and the aromatic π-bonding system, and the effect of this conjugation on the distribution of π-electron density in the ring. A comparison of these properties has been made between iodoimidazole and other 5- and 6-membered aromatic rings bonded to halogen atoms.

Analytic Results for e+e- --> tt-bar and gammagamma --> tt-bar Observables near the Threshold up to the Next-to-Next-to-Leading Order of NRQCD

NASA Astrophysics Data System (ADS)

Penin, A. A.; Pivovarov, A. A.

2001-02-01

We present an analytical description of top-antitop pair production near the threshold in $e^+e^-$ annihilation and $\\g\\g$ collisions. A set of basic observables considered includes the total cross sections, forward-backward asymmetry and top quark polarization. The threshold effects relevant for the basic observables are described by three universal functions related to S wave production, P wave production and S-P interference. These functions are computed analytically up to the next-to-next-to-leading order of NRQCD. The total $e^+e^-\\to t\\bar t$ cross section near the threshold is obtained in the next-to-next-to-leading order in the closed form including the contribution due to the axial coupling of top quark and mediated by the Z-boson. The effects of the running of the strong coupling constant and of the finite top quark width are taken into account analytically for the P wave production and S-P wave interference.

Investigating convergence of the reaction γp → π±Δ and tensor meson a2 exchange at high energy

NASA Astrophysics Data System (ADS)

Yu, Byung-Geel; Kong, Kook-Jin

2017-06-01

A Regge approach to the reaction processes γp →π-Δ++ and γp →π+Δ0 is presented for the description of existing data up to Eγ = 16 GeV. The model consists of the t-channel π (139) + ρ (775) +a2 (1320) exchanges which are reggeized from the relevant Born amplitude. Discussion is given on the minimal gauge prescription for the π exchange to render convergent the divergence of the u-channel Δ-pole in the former process. A new Lagrangian is constructed for the a2 NΔ coupling in this work and applied to the process for the first time with the coupling constant deduced from the duality plus vector dominance. It is shown that, while the π exchange dominates over the process, the role of the a2 exchange is crucial rather than the ρ in reproducing the cross sections for total, differential, and photon polarization asymmetry to agree with data at high energy.

Development and evaluation of kinetic spectrophotometric assays for horseradish peroxidase by catalytic coupling of paraphenylenediamine and mequinol.

PubMed

Nagaraja, Padmarajaiah; Shivakumar, Anantharaman; Kumar Shrestha, Ashwinee

2009-10-01

This paper presents a novel spectrophotometric method to measure peroxidase activity using paraphenylenediamine dihydrochloride (PPDD) and Mequinol (MQ). The PPDD traps the free radical, and gets oxidized to electrophilic 1,4-diimine; this couples with MQ to an give intense violet-colored chromogenic species with the maximum absorbance at 560 nm. This assay was adopted for the quantification of hydrogen peroxide between 10 x 10(-6) to 80 x 10(-6) M. From the kinetic data, a two-substrate ping-pong mechanism of peroxidase was established. Catalytic efficiency and catalytic power of commercial peroxidase were 0.204 x 10(6) M(-1) min(-1) and 2.86 x 10(-4) min(-1), respectively. The catalytic constant (k(cat)) of the proposed method was 0.2080 x 10(3) min(-1). As a simple, rapid, precise and sensitive technique, PPDD-MQ stands as a potential replacement for the traditional guaiacol method. Applications to the plant extracts increase its relevance in the field of biochemical analysis.

Homogeneous time-resolved G protein-coupled receptor-ligand binding assay based on fluorescence cross-correlation spectroscopy.

PubMed

Antoine, Thomas; Ott, David; Ebell, Katharina; Hansen, Kerrin; Henry, Luc; Becker, Frank; Hannus, Stefan

2016-06-01

G protein-coupled receptors (GPCRs) mediate many important physiological functions and are considered as one of the most successful therapeutic target classes for a wide spectrum of diseases. Drug discovery projects generally benefit from a broad range of experimental approaches for screening compound libraries and for the characterization of binding modes of drug candidates. Owing to the difficulties in solubilizing and purifying GPCRs, assay formats have been so far mainly limited to cell-based functional assays and radioligand binding assays. In this study, we used fluorescence cross-correlation spectroscopy (FCCS) to analyze the interaction of detergent-solubilized receptors to various types of GPCR ligands: endogenous peptides, small molecules, and a large surrogate antagonist represented by a blocking monoclonal antibody. Our work demonstrates the suitability of the homogeneous and time-resolved FCCS assay format for a robust, high-throughput determination of receptor-ligand binding affinities and kinetic rate constants for various therapeutically relevant GPCRs. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Investigations of thickness-shear mode elastic constant and damping of shunted piezoelectric materials with a coupling resonator

NASA Astrophysics Data System (ADS)

Hu, Ji-Ying; Li, Zhao-Hui; Sun, Yang; Li, Qi-Hu

2016-12-01

Shear-mode piezoelectric materials have been widely used to shunt the damping of vibrations where utilizing surface or interface shear stresses. The thick-shear mode (TSM) elastic constant and the mechanical loss factor can change correspondingly when piezoelectric materials are shunted to different electrical circuits. This phenomenon makes it possible to control the performance of a shear-mode piezoelectric damping system through designing the shunt circuit. However, due to the difficulties in directly measuring the TSM elastic constant and the mechanical loss factor of piezoelectric materials, the relationships between those parameters and the shunt circuits have rarely been investigated. In this paper, a coupling TSM electro-mechanical resonant system is proposed to indirectly measure the variations of the TSM elastic constant and the mechanical loss factor of piezoelectric materials. The main idea is to transform the variations of the TSM elastic constant and the mechanical loss factor into the changes of the easily observed resonant frequency and electrical quality factor of the coupling electro-mechanical resonator. Based on this model, the formular relationships are set up theoretically with Mason equivalent circuit method and they are validated with finite element (FE) analyses. Finally, a prototype of the coupling electro-mechanical resonator is fabricated with two shear-mode PZT5A plates to investigate the TSM elastic constants and the mechanical loss factors of different circuit-shunted cases of the piezoelectric plate. Both the resonant frequency shifts and the bandwidth changes observed in experiments are in good consistence with the theoretical and FE analyses under the same shunt conditions. The proposed coupling resonator and the obtained relationships are validated with but not limited to PZT5A. Project supported by the National Defense Foundation of China (Grant No. 9149A12050414JW02180).

Hydro-mechanical pressure response to fluid injection into finite aquifers highlights the non-local behavior of storage

NASA Astrophysics Data System (ADS)

De Simone, Silvia; Carrera, Jesus

2017-04-01

Specific storage reflects the volumetric deformation capacity of permeable media. Classical groundwater hydrology equals elastic storage to medium compressibility, which is a constant-in-time and locally-defined parameter. This allows simplifying the flow equation into a linear diffusion equation that is relatively easy to solve. However, the hydraulic gradients, generated by fluid injection or pumping, act as forces that push the medium in the direction of flow causing it to deform, even in regions where pressure has not changed. Actual deformation depends on the elastic properties of the medium, but also on aquifer geometry and on surrounding strata, which act like constraints to displacements. Therefore the storage results to be non-local (i.e., the volume of water released at a point depends on the poroelastic response over the whole aquifer) and the proper evaluation of transient pressure requires acknowledging the hydro-mechanical (HM) coupling, which is generally disregarded by conventional hydrogeology. Here we discuss whether HM coupling effects are relevant, which is of special interest for the activities of enhanced geothermics, waste disposal, CO2 storage or shale gas extraction. We propose analytic solutions to the HM problem of fluid injection (or extraction) into finite aquifers with one-dimensional or cylindrical geometries. We find that the deviation respect to traditional purely hydraulic solutions is significant when the aquifer has limited capacity to deform. The most relevant implications are that the response time is faster and the pressure variation greater than expected, which may be relevant for aquifer characterization and for the evaluation of pressure build-up due to fluid injection.

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

PubMed

Retegan, Marius; Neese, Frank; Pantazis, Dimitrios A

2013-08-13

The latest crystal structure of photosystem II at 1.9 Å resolution, which resolves the topology of the Mn4CaO5 oxygen evolving complex (OEC) at atomistic detail, enables a better correlation between structural features and spectroscopic properties than ever before. Building on the refined crystallographic model of the OEC and the protein, we present combined quantum mechanical/molecular mechanical (QM/MM) studies of the spectroscopic properties of the natural catalyst embedded in the protein matrix. Focusing on the S2 state of the catalytic cycle, we examine the convergence of not only structural parameters but also of the intracluster magnetic interactions in terms of exchange coupling constants and of experimentally relevant (55)Mn, (17)O, and (14)N hyperfine coupling constants with respect to QM/MM partitioning using five QM regions of increasing size. This enables us to assess the performance of the method and to probe second sphere effects by identifying amino acid residues that principally affect the spectroscopic properties of the OEC. Comparison between QM-only and QM/MM treatments reveals that whereas QM/MM models converge quickly to stable values, the QM cluster models need to incorporate significantly larger parts of the second coordination sphere and surrounding water molecules to achieve convergence for certain properties. This is mainly due to the sensitivity of the QM-only models to fluctuations in the hydrogen bonding network and ligand acidity. Additionally, a hydrogen bond that is typically omitted in QM-only treatments is shown to determine the hyperfine coupling tensor of the unique Mn(III) ion by regulating the rotation plane of the ligated D1-His332 imidazole ring, the only N-donor ligand of the OEC.

Conformist-contrarian interactions and amplitude dependence in the Kuramoto model

NASA Astrophysics Data System (ADS)

Lohe, M. A.

2014-11-01

We derive exact formulas for the frequency of synchronized oscillations in Kuramoto models with conformist-contrarian interactions, and determine necessary conditions for synchronization to occur. Numerical computations show that for certain parameters repulsive nodes behave as conformists, and that in other cases attractive nodes can display frustration, being neither conformist nor contrarian. The signs of repulsive couplings can be placed equivalently outside the sum, as proposed in Hong and Strogatz (2011 Phys. Rev. Lett. 106 054102), or inside the sum as in Hong and Strogatz (2012 Phys. Rev. E 85 056210), but the two models have different characteristics for small magnitudes of the coupling constants. In the latter case we show that the distributed coupling constants can be viewed as oscillator amplitudes which are constant in time, with the property that oscillators of small amplitude couple only weakly to connected nodes. Such models provide a means of investigating the effect of amplitude variations on synchronization properties.

Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Cho, Minhaeng

2013-05-01

The Hessian matrix reconstruction method initially developed to extract the basis mode frequencies, vibrational coupling constants, and transition dipoles of the delocalized amide I, II, and III vibrations of polypeptides and proteins from quantum chemistry calculation results is used to obtain those properties of delocalized O-H stretch modes in liquid water. Considering the water symmetric and asymmetric O-H stretch modes as basis modes, we here develop theoretical models relating vibrational frequencies, transition dipoles, and coupling constants of basis modes to local water configuration and solvent electric potential. Molecular dynamics simulation was performed to generate an ensemble of water configurations that was in turn used to construct vibrational Hamiltonian matrices. Obtaining the eigenvalues and eigenvectors of the matrices and using the time-averaging approximation method, which was developed by the Skinner group, to calculating the vibrational spectra of coupled oscillator systems, we could numerically simulate the O-H stretch IR spectrum of liquid water. The asymmetric line shape and weak shoulder bands were quantitatively reproduced by the present computational procedure based on vibrational exciton model, where the polarization effects on basis mode transition dipoles and inter-mode coupling constants were found to be crucial in quantitatively simulating the vibrational spectra of hydrogen-bond networking liquid water.

Reynolds number of transition and self-organized criticality of strong turbulence.

PubMed

Yakhot, Victor

2014-10-01

A turbulent flow is characterized by velocity fluctuations excited in an extremely broad interval of wave numbers k>Λf, where Λf is a relatively small set of the wave vectors where energy is pumped into fluid by external forces. Iterative averaging over small-scale velocity fluctuations from the interval Λf

Reynolds number of transition and self-organized criticality of strong turbulence

NASA Astrophysics Data System (ADS)

Yakhot, Victor

2014-10-01

A turbulent flow is characterized by velocity fluctuations excited in an extremely broad interval of wave numbers k >Λf , where Λf is a relatively small set of the wave vectors where energy is pumped into fluid by external forces. Iterative averaging over small-scale velocity fluctuations from the interval Λf

Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

PubMed

Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2012-03-08

The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

CODATA recommended values of the fundamental constants

NASA Astrophysics Data System (ADS)

Mohr, Peter J.; Taylor, Barry N.

2000-11-01

A review is given of the latest Committee on Data for Science and Technology (CODATA) adjustment of the values of the fundamental constants. The new set of constants, referred to as the 1998 values, replaces the values recommended for international use by CODATA in 1986. The values of the constants, and particularly the Rydberg constant, are of relevance to the calculation of precise atomic spectra. The standard uncertainty (estimated standard deviation) of the new recommended value of the Rydberg constant, which is based on precision frequency metrology and a detailed analysis of the theory, is approximately 1/160 times the uncertainty of the 1986 value. The new set of recommended values as well as a searchable bibliographic database that gives citations to the relevant literature is available on the World Wide Web at physics.nist.gov/constants and physics.nist.gov/constantsbib, respectively. .

Analysis of the Temporal Response of Coupled Asymmetrical Zero-Power Subcritical Bare Metal Reactor Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klain, Kimberly L.

The behavior of symmetrical coupled-core systems has been extensively studied, yet there is a dearth of research on asymmetrical systems due to the increased complexity of the analysis of such systems. In this research, the multipoint kinetics method is applied to asymmetrical zeropower, subcritical, bare metal reactor systems. Existing research on asymmetrical reactor systems assumes symmetry in the neutronic coupling; however, it will be shown that this cannot always be assumed. Deep subcriticality adds another layer of complexity and requires modification of the multipoint kinetics equations to account for the effect of the external neutron source. A modified set ofmore » multipoint kinetics equations is derived with this in mind. Subsequently, the Rossi-alpha equations are derived for a two-region asymmetrical reactor system. The predictive capabilities of the radiation transport code MCNP6 for neutron noise experiments are shown in a comparison to the results of a series of Rossi-alpha measurements performed by J. Mihalczo utilizing a coupled set of symmetrical bare highly-enriched uranium (HEU) cylinders. The ptrac option within MCNP6 can generate time-tagged counts in a cell (list-mode data). The list-mode data can then be processed similarly to measured data to obtain values for system parameters such as the dual prompt neutron decay constants observable in a coupled system. The results from the ptrac simulations agree well with the historical measured values. A series of case studies are conducted to study the effects of geometrical asymmetry in the coupling between two bare metal HEU cylinders. While the coupling behavior of symmetrical systems has been reported on extensively, that of asymmetrical systems remains sparse. In particular, it appears that there has been no previous research in obtaining the coupling time constants for asymmetrically-coupled systems. The difficulty in observing such systems is due in part to the inability to determine the individual coupling coefficients from measurement: unlike the symmetrical cases, only the product of the values can be obtained. A method is proposed utilizing MCNP6 tally ratios to separate the coupling coefficients for such systems. This work provides insight into the behavior of asymmetrically-coupled systems as the separation distance between the two cores is changed and also as the asymmetry is increased. As the asymmetry increases, both the slower and the faster observable prompt neutron decay constants increase in magnitude. The coupling time constants are determined from the measured decay constants. As the separation distance increases, both coupling coefficients decrease as expected. Based on these findings, an effective computational method utilizing MCNP6 and the Rossialpha technique can be applied to the prediction of asymmetrical coupled system measurements.« less

Symmetry analysis of strain, electric and magnetic fields in the Bi2Se3-class of topological insulators

NASA Astrophysics Data System (ADS)

Rosdahl Brems, Mathias; Paaske, Jens; Lunde, Anders Mathias; Willatzen, Morten

2018-05-01

Based on group theoretical arguments we derive the most general Hamiltonian for the Bi2Se3-class of materials including terms to third order in the wave vector, first order in electric and magnetic fields, first order in strain and first order in both strain and wave vector. We determine analytically the effects of strain on the electronic structure of Bi2Se3. For the most experimentally relevant surface termination we analytically derive the surface state (SS) spectrum, revealing an anisotropic Dirac cone with elliptical constant energy contours giving rise to a direction-dependent group velocity. The spin-momentum locking of strained Bi2Se3 is shown to be modified. Hence, strain control can be used to manipulate the spin degree of freedom via the spin–orbit coupling. We show that for a thin film of Bi2Se3 the SS band gap induced by coupling between the opposite surfaces changes opposite to the bulk band gap under strain. Tuning the SS band gap by strain, gives new possibilities for the experimental investigation of the thickness dependent gap and optimization of optical properties relevant for, e.g., photodetector and energy harvesting applications. We finally derive analytical expressions for the effective mass tensor of the Bi2Se3 class of materials as a function of strain and electric field.

Schwarzian derivative treatment of the quantum second-order supersymmetry anomaly, and coupling-constant metamorphosis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plyushchay, Mikhail S., E-mail: mikhail.plyushchay@usach.cl

A canonical quantization scheme applied to a classical supersymmetric system with quadratic in momentum supercharges gives rise to a quantum anomaly problem described by a specific term to be quadratic in Planck constant. We reveal a close relationship between the anomaly and the Schwarzian derivative, and specify a quantization prescription which generates the anomaly-free supersymmetric quantum system with second order supercharges. We also discuss the phenomenon of a coupling-constant metamorphosis that associates quantum systems with the first-order supersymmetry to the systems with the second-order supercharges.

14N Quadrupole Coupling in the Microwave Spectra of N-Vinylformamide

NASA Astrophysics Data System (ADS)

Kannengießer, Raphaela; Stahl, Wolfgang; Nguyen, Ha Vinh Lam; Bailey, William C.

2016-06-01

The microwave spectra of two conformers, trans and cis, of the title compound were recorded using two molecular beam Fourier transform microwave spectrometers operating in the frequency range 2 GHz to 40 GHz, and aimed at analysis of their 14N quadrupole hyperfine structures. Rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants (NQCCs) χaa and χbb - χcc, were all determined with very high accuracy. Two fits including 176 and 117 hyperfine transitions were performed for the trans and cis conformers, respectively. Standard deviations of both fits are close to the measurement accuracy of 2 kHz. The NQCCs of the two conformers are almost exactly the same, and are compared with values found for other saturated and unsaturated formamides. Complementary quantum chemical calculations - MP2/6-311++G(d,p) rotational constants, MP2/cc-pVTZ centrifugal distortion constants, and B3PW91/6-311+G(d,p)//MP2/6-311++G(d,p) nuclear quadrupole coupling constants - give spectroscopic parameters in excellent agreement with the experimental parameters. B3PW91/6-311+G(d,p) calculated electric field gradients, in conjunction with eQ/h = 4.599(12) MHz/a.u., yields more reliable NQCCs for formamides possessing conjugated π-electron systems than does the B3PW91/6-311+G(df,pd) model recommended in Ref., whereas this latter performs better for aliphatic formamides. We conclude from this that f-polarization functions on heavy atoms hinder rather than help with modeling of conjugated π-electron systems. W. C. Bailey, Chem. Phys., 2000, 252, 57 W. C. Bailey, Calculation of Nuclear Quadrupole Coupling Constants in Gaseous State Molecules, http://nqcc.wcbailey.net/index.html.

Greybody factors for a spherically symmetric Einstein-Gauss-Bonnet-de Sitter black hole

NASA Astrophysics Data System (ADS)

Zhang, Cheng-Yong; Li, Peng-Cheng; Chen, Bin

2018-02-01

We study the greybody factors of the scalar fields in spherically symmetric Einstein-Gauss-Bonnet-de Sitter black holes in higher dimensions. We derive the greybody factors analytically for both minimally and nonminimally coupled scalar fields. Moreover, we discuss the dependence of the greybody factor on various parameters including the angular momentum number, the nonminimally coupling constant, the spacetime dimension, the cosmological constant, and the Gauss-Bonnet coefficient in detail. We find that the nonminimal coupling may suppress the greybody factor and the Gauss-Bonnet coupling could enhance it, but they both suppress the energy emission rate of Hawking radiation.

Vicinal 1H-1H NMR coupling constants from density functional theory as reliable tools for stereochemical analysis of highly flexible multichiral center molecules.

PubMed

López-Vallejo, Fabian; Fragoso-Serrano, Mabel; Suárez-Ortiz, Gloria Alejandra; Hernández-Rojas, Adriana C; Cerda-García-Rojas, Carlos M; Pereda-Miranda, Rogelio

2011-08-05

A protocol for stereochemical analysis, based on the systematic comparison between theoretical and experimental vicinal (1)H-(1)H NMR coupling constants, was developed and applied to a series of flexible compounds (1-8) derived from the 6-heptenyl-5,6-dihydro-2H-pyran-2-one framework. The method included a broad conformational search, followed by geometry optimization at the DFT B3LYP/DGDZVP level, calculation of the vibrational frequencies, thermochemical parameters, magnetic shielding tensors, and the total NMR spin-spin coupling constants. Three scaling factors, depending on the carbon atom hybridizations, were found for the (1)H-C-C-(1)H vicinal coupling constants: f((sp3)-(sp3)) = 0.910, f((sp3)-(sp2)) = 0.929, and f((sp2)-(sp2))= 0.977. A remarkable correlation between the theoretical (J(pre)) and experimental (1)H-(1)H NMR (J(exp)) coupling constants for spicigerolide (1), a cytotoxic natural product, and some of its synthetic stereoisomers (2-4) demonstrated the predictive value of this approach for the stereochemical assignment of highly flexible compounds containing multiple chiral centers. The stereochemistry of two natural 6-heptenyl-5,6-dihydro-2H-pyran-2-ones (14 and 15) containing diverse functional groups in the heptenyl side chain was also analyzed by application of this combined theoretical and experimental approach, confirming its reliability. Additionally, a geometrical analysis for the conformations of 1-8 revealed that weak hydrogen bonds substantially guide the conformational behavior of the tetraacyloxy-6-heptenyl-2H-pyran-2-ones.

Nonminimal kinetic coupled gravity: Inflation on the warped DGP brane

NASA Astrophysics Data System (ADS)

Darabi, F.; Parsiya, A.; Atazadeh, K.

2016-03-01

We consider the nonminimally kinetic coupled version of DGP brane model, where the kinetic term of the scalar field is coupled to the metric and Einstein tensor on the brane by a coupling constant ζ. We obtain the corresponding field equations, using the Friedmann-Robertson-Walker metric and the perfect fluid, and study the inflationary scenario to confront the numerical analysis of six typical scalar field potentials with the current observational results. We find that among the suggested potentials and coupling constants, subject to the e-folding N = 60, the potentials V (ϕ) = σϕ, V (ϕ) = σϕ2 and V (ϕ) = σϕ3 provide the best fits with both Planck+WP+highL data and Planck+WP+highL+BICEP2 data.

An almost trivial gauge theory in the limit of infinite gauge coupling constant.

NASA Astrophysics Data System (ADS)

Kaptanoglu, S.

A local SU(2) gauge theory with one multiplet of scalars in the adjoint representation is considered. In the limit of infinite gauge coupling constant Yang-Mills fields become auxiliary and the action possesses a larger invariance than the usual gauge invariance; hence, the system develops a richer structure of constraints. The constraint analysis is carried out.

Measurements of the microwave spectrum, Re-H bond length, and Re quadrupole coupling for HRe(CO)5

NASA Astrophysics Data System (ADS)

Kukolich, Stephen G.; Sickafoose, Shane M.

1993-11-01

Rotational transition frequencies for rhenium pentacarbonyl hydride were measured in the 4-10 GHz range using a Flygare-Balle type microwave spectrometer. The rotational constants and Re nuclear quadrupole coupling constants for the four isotopomers, (1) H187Re(CO)5, (2) H185Re(CO)5, (3) D187Re(CO)5, and (4) D185Re(CO)5, were obtained from the spectra. For the most common isotopomer, B(1)=818.5464(2) MHz and eq Q(187Re)=-900.13(3) MHz. The Re-H bond length (r0) determined by fitting the rotational constants is 1.80(1) Å. Although the Re atom is located at a site of near-octahedral symmetry, the quadrupole coupling is large due to the large Re nuclear moments. A 2.7% increase in Re quadrupole coupling was observed for D-substituted isotopomers, giving a rather large isotope effect on the quadrupole coupling. The Cax-Re-Ceq angle is 96(1)°, when all Re-C-O angles are constrained to 180°.

Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constants.

PubMed

García de la Vega, J M; Omar, S; San Fabián, J

2017-04-01

Spin-spin coupling constants in water monomer and dimer have been calculated using several wave function and density functional-based methods. CCSD, MCSCF, and SOPPA wave functions methods yield similar results, specially when an additive approach is used with the MCSCF. Several functionals have been used to analyze their performance with the Jacob's ladder and a set of functionals with different HF exchange were tested. Functionals with large HF exchange appropriately predict 1 J O H , 2 J H H and 2h J O O couplings, while 1h J O H is better calculated with functionals that include a reduced fraction of HF exchange. Accurate functionals for 1 J O H and 2 J H H have been tested in a tetramer water model. The hydrogen bond effects on these intramolecular couplings are additive when they are calculated by SOPPA(CCSD) wave function and DFT methods. Graphical Abstract Evaluation of the additive effect of the hydrogen bond on spin-spin coupling constants of water using WF and DFT methods.

Roy-Steiner-equation analysis of pion-nucleon scattering

NASA Astrophysics Data System (ADS)

Meißner, U.-G.; Ruiz de Elvira, J.; Hoferichter, M.; Kubis, B.

2017-03-01

Low-energy pion-nucleon scattering is relevant for many areas in nuclear and hadronic physics, ranging from the scalar couplings of the nucleon to the long-range part of two-pion-exchange potentials and three-nucleon forces in Chiral Effective Field Theory. In this talk, we show how the fruitful combination of dispersion-theoretical methods, in particular in the form of Roy-Steiner equations, with modern high-precision data on hadronic atoms allows one to determine the pion-nucleon scattering amplitudes at low energies with unprecedented accuracy. Special attention will be paid to the extraction of the pion-nucleon σ-term, and we discuss in detail the current tension with recent lattice results, as well as the determination of the low-energy constants of chiral perturbation theory.

The variation of the fine-structure constant from disformal couplings

NASA Astrophysics Data System (ADS)

van de Bruck, Carsten; Mifsud, Jurgen; Nunes, Nelson J.

2015-12-01

We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, α. As a result, the theory we consider can explain the non-zero reported variation in the evolution of α by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with the current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of α. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical results, we find that the introduction of a non-minimal electromagnetic coupling enhances the cosmological variation in α. Better constrained data is expected to be reported by ALMA and with the forthcoming generation of high-resolution ultra-stable spectrographs such as PEPSI, ESPRESSO, and ELT-HIRES. Furthermore, an expected increase in the sensitivity of molecular and nuclear clocks will put a more stringent constraint on the theory.

The variation of the fine-structure constant from disformal couplings

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Bruck, Carsten van; Mifsud, Jurgen; Nunes, Nelson J., E-mail: c.vandebruck@sheffield.ac.uk, E-mail: jmifsud1@sheffield.ac.uk, E-mail: njnunes@fc.ul.pt

2015-12-01

We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, α. As a result, the theory we consider can explain the non-zero reported variation in the evolution of α by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with themore » current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of α. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical results, we find that the introduction of a non-minimal electromagnetic coupling enhances the cosmological variation in α. Better constrained data is expected to be reported by ALMA and with the forthcoming generation of high-resolution ultra-stable spectrographs such as PEPSI, ESPRESSO, and ELT-HIRES. Furthermore, an expected increase in the sensitivity of molecular and nuclear clocks will put a more stringent constraint on the theory.« less

All-optical measurement of interlayer exchange coupling in Fe/Pt/FePt thin films

NASA Astrophysics Data System (ADS)

Berk, C.; Ganss, F.; Jaris, M.; Albrecht, M.; Schmidt, H.

2018-01-01

Time Resolved Magneto Optic Kerr Effect spectroscopy was used to all-optically study the dynamics in exchange coupled Fe(10 nm)/Pt(x = 0-5 nm)/FePt (10 nm) thin films. As the Pt spacer decreases, the effective magnetization of the layers is seen to evolve towards the strong coupling limit where the two films can be described by a single effective magnetization. The coupling begins at x = 1.5 nm and reaches a maximum exchange coupling constant of 2.89 erg/cm2 at x = 0 nm. The films are ferromagnetically coupled at all Pt thicknesses in the exchange coupled regime (x ≤ 1.5 nm). A procedure for extracting the interlayer exchange constant by measuring the magnetic precession frequencies at multiple applied fields and angles is outlined. The dynamics are well reproduced using micromagnetic simulations.

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

NASA Astrophysics Data System (ADS)

Kubas, Adam; Hoffmann, Felix; Heck, Alexander; Oberhofer, Harald; Elstner, Marcus; Blumberger, Jochen

2014-03-01

We introduce a database (HAB11) of electronic coupling matrix elements (Hab) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute Hab values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.

Constant current loop impedance measuring system that is immune to the effects of parasitic impedances

NASA Technical Reports Server (NTRS)

Anderson, Karl F. (Inventor)

1994-01-01

A constant current loop measuring system is provided for measuring a characteristic of an environment. The system comprises a first impedance positionable in the environment, a second impedance coupled in series with said first impedance and a parasitic impedance electrically coupled to the first and second impedances. A current generating device, electrically coupled in series with the first and second impedances, provides a constant current through the first and second impedances to produce first and second voltages across the first and second impedances, respectively, and a parasitic voltage across the parasitic impedance. A high impedance voltage measuring device measures a voltage difference between the first and second voltages independent of the parasitic voltage to produce a characteristic voltage representative of the characteristic of the environment.

Gap solitons in PT-symmetric optical lattices with higher-order diffraction.

PubMed

Ge, Lijuan; Shen, Ming; Ma, Chunlan; Zang, Taocheng; Dai, Lu

2014-12-01

The existence and stability of gap solitons are investigated in the semi-infinite gap of a parity-time (PT)-symmetric periodic potential (optical lattice) with a higher-order diffraction. The Bloch bands and band gaps of this PT-symmetric optical lattice depend crucially on the coupling constant of the fourth-order diffraction, whereas the phase transition point of this PT optical lattice remains unchangeable. The fourth-order diffraction plays a significant role in destabilizing the propagation of dipole solitons. Specifically, when the fourth-order diffraction coupling constant increases, the stable region of the dipole solitons shrinks as new regions of instability appear. However, fundamental solitons are found to be always linearly stable with arbitrary positive value of the coupling constant. We also investigate nonlinear evolution of the PT solitons under perturbation.

Long-Range Superexchange in Electron Transport Proteins

NASA Astrophysics Data System (ADS)

Gruschus, James Michael

A new Hamiltonian model for the calculation of long-range electronic couplings in complex molecular systems is presented. These couplings make possible the electron transfers occurring at several critical steps in photosynthesis and respiration. The couplings studied are demonstrated to arise from a mechanism known as superexchange, where the electrons of the insulating medium are intimately involved in the delocalization of the donor wavefunction tail, allowing significant interaction with the acceptor at much greater separations than could be achieved were the medium absent. Superexchange phenomena in molecules of moderate complexity are first compared to couplings calculated with the model Hamiltonian, with very encouraging results. The method is then applied to several cytochrome c proteins where electron transfer has been measured between a zinc-substituted porphyrin and a ruthenium complex ligated to several sites at the protein surface. The calculated couplings are in unprecedented agreement with experiment. Novel, analytical derivatives of the superexchange coupling with respect to the orbital energies and interactions are then carried out on these proteins yielding the general, chemically relevant result that the entire three-dimensional zone between redox sites is important in mediating the superexchange coupling, in contrast to the prevailing assumption that the coupling can be characterized by a one-dimensional pathway consisting primarily of chains of bonded atoms. In addition, the derivatives provide the most comprehensive ever, atom-by -atom visualization of the superexchange process. Using AMBER molecular dynamics trajectories of the cytochrome c proteins, the effect of structural fluctuations on superexchange is examined. The calculated couplings show a substantial variability, a result contrary to the constant coupling implicit in most present-day transfer rate theory. Couplings are also calculated on surfaces enveloping several variants of cytochrome c, as well as plastocyanin, cytochrome b _5, and cytochrome c peroxidase. The surfaces reveal important clues as to which conformations of the electron transport protein complexes actually give rise to electron transfer, a subject of broad biological interest.

Rotational Spectrum and Conformational Analysis of N-methyl-2-aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters

NASA Astrophysics Data System (ADS)

Calabrese, Camilla; Maris, Assimo; Evangelisti, Luca; Piras, Anna; Parravicini, Valentina; Melandri, Sonia

2018-02-01

Abstract We describe an experimental and quantum chemical study for the accurate determination of the conformational space of small molecular systems governed by intramolecular non-covalent interactions. The model systems investigated belong to the biological relevant aminoalcohol’s family, and include 2-aminophenylethanol, 2-methylaminophenylethanol, noradrenaline, adrenaline 2-aminoethanol and N-methyl-2-aminoethanol. For the latter molecule, the rotational spectrum in the 6-18 and 59.6-74.4 GHz ranges was recorded in the isolated conditions of a free jet expansion. Based on the analysis of the rotational spectra, two different conformational species and 11 isotopologues were observed and their spectroscopic constants, including 14N-nuclear hyperfine coupling constants and methyl internal rotation barriers, were determined. From the experimental data a structural determination was obtained, which was also used to benchmark accurate quantum chemical calculations on the whole conformational space. Atom in molecules and non-covalent interactions theories allowed the characterization of the position of the intramolecular non-covalent interactions and the energies involved, highlighting the subtle balance responsible of the stabilization of all the molecular systems.

Transformation around intruders in granular media

NASA Astrophysics Data System (ADS)

Jop, Pierre; Merceron, Aymeric; Sauret, Alban

2017-06-01

Sintering, glass melting and other industrially relevant processes turn batches of grains into homogeneous products. Such processes involve coupled chemical and physical transformations of the granular packing. For sake of simplicity, we study how local evolutions on grains (volume decreases for example) entail mechanical rearrangements in the overall pile. Inert bidisperse metallic disks are mixed and confined in a vertical 2D cell. At the bottom of this set-up, initial intruders (one or two) have been previously set and mechanically linked to a linear motorized jack. While we quasi-statically pull the intruder(s) downward out of the cell at constant speed and constant liberated surface, we tracked the surrounding granular packing. Events largely distributed both spatially and temporally occur around intruders. We focus on the influence of the distance between the intruders on the local dynamic of the packing. We compare the distribution of the size of the event and their frequency as function of the relative position of the intruder, as a function of their radius. We show that their influence decreases rapidly. At short distance the mechanical perturbation induced by one intruder can destabilize the packing around the other.

Structure and NMR spectra of some [2.2]paracyclophanes. The dilemma of [2.2]paracyclophane symmetry.

PubMed

Dodziuk, Helena; Szymański, Sławomir; Jaźwiński, Jarosław; Ostrowski, Maciej; Demissie, Taye Beyene; Ruud, Kenneth; Kuś, Piotr; Hopf, Henning; Lin, Shaw-Tao

2011-09-29

Density functional theory (DFT) quantum chemical calculations of the structure and NMR parameters for highly strained hydrocarbon [2.2]paracyclophane 1 and its three derivatives are presented. The calculated NMR parameters are compared with the experimental ones. By least-squares fitting of the (1)H spectra, almost all J(HH) coupling constants could be obtained with high accuracy. Theoretical vicinal J(HH) couplings in the aliphatic bridges, calculated using different basis sets (6-311G(d,p), and Huz-IV) reproduce the experimental values with essentially the same root-mean-square (rms) error of about 1.3 Hz, regardless of the basis set used. These discrepancies could be in part due to a considerable impact of rovibrational effects on the observed J(HH) couplings, since the latter show a measurable dependence on temperature. Because of the lasting literature controversies concerning the symmetry of parent compound 1, D(2h) versus D(2), a critical analysis of the relevant literature data is carried out. The symmetry issue is prone to confusion because, according to some literature claims, the two hypothetical enantiomeric D(2) structures of 1 could be separated by a very low energy barrier that would explain the occurrence of rovibrational effects on the observed vicinal J(HH) couplings. However, the D(2h) symmetry of 1 with a flat energy minimum could also account for these effects.

Hyperfine field, electric field gradient, quadrupole coupling constant and magnetic properties of challenging actinide digallide

NASA Astrophysics Data System (ADS)

Khan, Sajid; Yazdani-Kachoei, M.; Jalali-Asadabadi, S.; Ahmad, Iftikhar

2017-12-01

In this paper, we explore the structural and magnetic properties as well as electric field gradient (EFG), hyperfine field (HFF) and quadrupole coupling constant in actinide digallide AcGa2 (Ac = U, Np, Pu) using LDA, GGA, LDA+U, GGA+U and hybrid functional with Wu-Cohen Generalized Gradient approximation HF-WC. Relativistic effects of the electrons are considered by including spin-orbit coupling. The comparison of the calculated structural parameters and magnetic properties with the available experimental results confirms the consistency and hence effectiveness of our theoretical tools. The calculated magnetic moments demonstrate that UGa2 and NpGa2 are ferromagnetic while PuGa2 is antiferromagnetic in nature. The EFG of AcGa2 is reported for the first time. The HFF, EFG and quadrupole coupling constant in AcGa2 (Ac = U, Np, Pu) are mainly originated from f-f and p-p contributions of Ac atom and p-p contribution of Ga atom.

1,2-Difluoroethane: the angular dependance on 1J(CF) coupling constants is independent of hyperconjugation.

PubMed

Freitas, Matheus P; Bühl, Michael; O'Hagan, David

2012-02-28

1,2-Difluoroethane is widely recognised to adopt a lower energy gauche rather than anti conformation; this gauche effect has its origin in hyperconjugation; however, surprisingly the (1)J(CF) coupling constant is not influenced by hyperconjugation; instead, its magnitude changes with the overall molecular dipole. This journal is © The Royal Society of Chemistry 2012

Conformational analysis of a condensed macrocyclic β-lactam by NMR and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Keserű, György M.; Vásárhelyi, Helga; Makara, Gergely

1994-09-01

The conformation of the new macrocyclic β-lactam ( 1) was investigated by NMR and molecular dynamics (MD) calculations. Restraints obtained from NOESY and ROESY experiments were introduced into MD simulations which led to well-defined conformations. The preference for the calculated minimum energy conformation was confirmed by the analysis of vicinal coupling constants. Experimental coupling constants agreed with computed values.

Method and apparatus for controlling pitch and flap angles of a wind turbine

DOEpatents

Deering, Kenneth J [Seattle, WA; Wohlwend, Keith P [Issaquah, WA

2009-05-12

A wind turbine with improved response to wind conditions is provided. Blade flap angle motion is accompanied by a change in pitch angle by an amount defining a pitch/flap coupling ratio. The coupling ratio is non-constant as a function of a flap angle and is preferably a substantially continuous, non-linear function of flap angle. The non-constant coupling ratio can be provided by mechanical systems such as a series of linkages or by configuring electronic or other control systems and/or angle sensors. A link with a movable proximal end advantageously is part of the mechanical system. The system can provide relatively large coupling ratios and relatively large rates of coupling ratio changes especially for near-feather pitches and low flap angles.

Full four-component relativistic calculations of the one-bond 77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides.

PubMed

Rusakov, Yury Yu; Rusakova, Irina L; Krivdin, Leonid B

2014-05-01

Four-component relativistic calculations of (77)Se-(13)C spin-spin coupling constants have been performed in the series of selenium heterocycles and their parent open-chain selenides. It has been found that relativistic effects play an essential role in the selenium-carbon coupling mechanism and could result in a contribution of as much as 15-25% of the total values of the one-bond selenium-carbon spin-spin coupling constants. In the overall contribution of the relativistic effects to the total values of (1)J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin-orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second-order polarization propagator approach (CC2) with the four-component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of (1)J(Se,C). Solvent effects in the values of (1)J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2-78.4) are next to negligible decreasing negative (1)J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of (77)Se-(13)C spin-spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1-0.2-Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd.

Cosmological abundance of the QCD axion coupled to hidden photons

NASA Astrophysics Data System (ADS)

Kitajima, Naoya; Sekiguchi, Toyokazu; Takahashi, Fuminobu

2018-06-01

We study the cosmological evolution of the QCD axion coupled to hidden photons. For a moderately strong coupling, the motion of the axion field leads to an explosive production of hidden photons by tachyonic instability. We use lattice simulations to evaluate the cosmological abundance of the QCD axion. In doing so, we incorporate the backreaction of the produced hidden photons on the axion dynamics, which becomes significant in the non-linear regime. We find that the axion abundance is suppressed by at most O (102) for the decay constant fa =1016GeV, compared to the case without the coupling. For a sufficiently large coupling, the motion of the QCD axion becomes strongly damped, and as a result, the axion abundance is enhanced. Our results show that the cosmological upper bound on the axion decay constant can be relaxed by a few hundred for a certain range of the coupling to hidden photons.

Phase transitions in neutron star equation of state induced by the delta resonances matter

NASA Astrophysics Data System (ADS)

T, Oliveira J. C.; Rodrigues, H.; Duarte, S. B.

2016-04-01

In the present work we determine the equation of state and the population of baryons and leptons, and also we discuss the implication of changes in the baryon-meson coupling constants to the formation of delta matter in the stellar medium. And also in this work the phase transition is explored with respect to the domain of the delta-mesons coupling constants.

Ferroelectric, elastic, piezoelectric, and dielectric properties of Ba(Ti0.7Zr0.3)O3-x(Ba0.82Ca0.18)TiO3 Pb-free ceramics

NASA Astrophysics Data System (ADS)

Yuan, Ruihao; Xue, Deqing; Zhou, Yumei; Ding, Xiangdong; Sun, Jun; Xue, Dezhen

2017-07-01

We designed and synthesized a pseudo-binary Pb-free system, Ba(Ti0.7Zr0.3)O3-x(Ba0.82Ca0.18)TiO3, by combining a rhombohedral end (with only cubic to rhombohedral ferroelectric phase transition) and a tetragonal end (with only cubic to tetragonal ferroelectric phase transition). The established composition-temperature phase diagram is characterized by a tricritical point type morphotropic phase boundary (MPB), and the MPB composition has better ferroelectric, piezoelectric, and dielectric properties than the compositions deviating from MPB. Moreover, a full set of material constants (including elastic stiffness constants, elastic compliance constants, piezoelectric constants, dielectric constants, and electromechanical coupling factors) of the MPB composition are determined using a resonance method. The good piezoelectric performance of the MPB composition can be ascribed to the high dielectric constants, elastic softening, and large electromechanical coupling factor.

A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arsenault, Eric A.; Obenchain, Daniel A.; Blake, Thomas A.

2017-05-01

The first microwave study of 1-iodobutane, performed by Steinmetz et al.in 1977) led to the determination of the B + C parameter for the anti-anti­and gauche-anti-conformers. Nearly 40 years later, this reinvestigation of 1- iodobutane, by high-resolution microwave spectroscopy, led to the determina­tion of rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants (NQCCs), and nuclear-sp rotation constants belonging to both of the two previously mentioned conformers, in addition to the gauche­ gauche-conformer, which was observed in this frequency regime for the first time. Comparisons between the three conformers of 1-iodobutanc and other iodo- and bromoalkanes are made, specifically throughmore » an analysis of the nuclear quadrupole coupling constants belonging to the iodine and bromine atoms in the respective chemical environments.« less

Wormholes and the cosmological constant problem.

NASA Astrophysics Data System (ADS)

Klebanov, I.

The author reviews the cosmological constant problem and the recently proposed wormhole mechanism for its solution. Summation over wormholes in the Euclidean path integral for gravity turns all the coupling parameters into dynamical variables, sampled from a probability distribution. A formal saddle point analysis results in a distribution with a sharp peak at the cosmological constant equal to zero, which appears to solve the cosmological constant problem. He discusses the instabilities of the gravitational Euclidean path integral and the difficulties with its interpretation. He presents an alternate formalism for baby universes, based on the "third quantization" of the Wheeler-De Witt equation. This approach is analyzed in a minisuperspace model for quantum gravity, where it reduces to simple quantum mechanics. Once again, the coupling parameters become dynamical. Unfortunately, the a priori probability distribution for the cosmological constant and other parameters is typically a smooth function, with no sharp peaks.

A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy

DOE PAGES

Arsenault, Eric A.; Obenchain, Daniel A.; Blake, Thomas A.; ...

2017-05-01

The first microwave study of 1-iodobutane, performed by Steinmetz et al. in 1977, led to the determination of the B+C parameter for the anti-anti- and gauche-anti-conformers. Nearly 40 years later, in this paper this reinvestigation of 1-iodobutane, by high-resolution microwave spectroscopy, led to the determination of rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants (NQCCs), and nuclear-spin rotation constants belonging to both of the two previously mentioned conformers, in addition to the gauche-gauche-conformer, which was observed in this frequency regime for the first time. Finally, comparisons between the three conformers of 1-iodobutane and other iodo- and bromoalkanes are made,more » specifically through an analysis of the nuclear quadrupole coupling constants belonging to the iodine and bromine atoms in the respective chemical environments.« less

17O nuclear quadrupole coupling constants of water bound to a metal ion: A gadolinium(III) case study

NASA Astrophysics Data System (ADS)

Yazyev, Oleg V.; Helm, Lothar

2006-08-01

Rotational correlation times of metal ion aqua complexes can be determined from O17 NMR relaxation rates if the quadrupole coupling constant of the bound water oxygen-17 nucleus is known. The rotational correlation time is an important parameter for the efficiency of Gd3+ complexes as magnetic resonance imaging contrast agents. Using a combination of density functional theory with classical and Car-Parrinello molecular dynamics simulations we performed a computational study of the O17 quadrupole coupling constants in model aqua ions and the [Gd(DOTA)(H2O)]- complex used in clinical diagnostics. For the inner sphere water molecule in the [Gd(DOTA)(H2O)]- complex the determined quadrupole coupling parameter χ√1+η2/3 of 8.7MHz is very similar to that of the liquid water (9.0MHz ). Very close values were also predicted for the the homoleptic aqua ions of Gd3+ and Ca2+. We conclude that the O17 quadrupole coupling parameters of water molecules coordinated to closed shell and lanthanide metal ions are similar to water molecules in the liquid state.

Spinor Field Nonlinearity and Space-Time Geometry

NASA Astrophysics Data System (ADS)

Saha, Bijan

2018-03-01

Within the scope of Bianchi type VI,VI0,V, III, I, LRSBI and FRW cosmological models we have studied the role of nonlinear spinor field on the evolution of the Universe and the spinor field itself. It was found that due to the presence of non-trivial non-diagonal components of the energy-momentum tensor of the spinor field in the anisotropic space-time, there occur some severe restrictions both on the metric functions and on the components of the spinor field. In this report we have considered a polynomial nonlinearity which is a function of invariants constructed from the bilinear spinor forms. It is found that in case of a Bianchi type-VI space-time, depending of the sign of self-coupling constants, the model allows either late time acceleration or oscillatory mode of evolution. In case of a Bianchi VI 0 type space-time due to the specific behavior of the spinor field we have two different scenarios. In one case the invariants constructed from bilinear spinor forms become trivial, thus giving rise to a massless and linear spinor field Lagrangian. This case is equivalent to the vacuum solution of the Bianchi VI 0 type space-time. The second case allows non-vanishing massive and nonlinear terms and depending on the sign of coupling constants gives rise to accelerating mode of expansion or the one that after obtaining some maximum value contracts and ends in big crunch, consequently generating space-time singularity. In case of a Bianchi type-V model there occur two possibilities. In one case we found that the metric functions are similar to each other. In this case the Universe expands with acceleration if the self-coupling constant is taken to be a positive one, whereas a negative coupling constant gives rise to a cyclic or periodic solution. In the second case the spinor mass and the spinor field nonlinearity vanish and the Universe expands linearly in time. In case of a Bianchi type-III model the space-time remains locally rotationally symmetric all the time, though the isotropy of space-time can be attained for a large proportionality constant. As far as evolution is concerned, depending on the sign of coupling constant the model allows both accelerated and oscillatory mode of expansion. A negative coupling constant leads to an oscillatory mode of expansion, whereas a positive coupling constant generates expanding Universe with late time acceleration. Both deceleration parameter and EoS parameter in this case vary with time and are in agreement with modern concept of space-time evolution. In case of a Bianchi type-I space-time the non-diagonal components lead to three different possibilities. In case of a full BI space-time we find that the spinor field nonlinearity and the massive term vanish, hence the spinor field Lagrangian becomes massless and linear. In two other cases the space-time evolves into either LRSBI or FRW Universe. If we consider a locally rotationally symmetric BI( LRSBI) model, neither the mass term nor the spinor field nonlinearity vanishes. In this case depending on the sign of coupling constant we have either late time accelerated mode of expansion or oscillatory mode of evolution. In this case for an expanding Universe we have asymptotical isotropization. Finally, in case of a FRW model neither the mass term nor the spinor field nonlinearity vanishes. Like in LRSBI case we have either late time acceleration or cyclic mode of evolution. These findings allow us to conclude that the spinor field is very sensitive to the gravitational one.

Mimicking Natural Photosynthesis: Solar to Renewable H2 Fuel Synthesis by Z-Scheme Water Splitting Systems

PubMed Central

2018-01-01

Visible light-driven water splitting using cheap and robust photocatalysts is one of the most exciting ways to produce clean and renewable energy for future generations. Cutting edge research within the field focuses on so-called “Z-scheme” systems, which are inspired by the photosystem II–photosystem I (PSII/PSI) coupling from natural photosynthesis. A Z-scheme system comprises two photocatalysts and generates two sets of charge carriers, splitting water into its constituent parts, hydrogen and oxygen, at separate locations. This is not only more efficient than using a single photocatalyst, but practically it could also be safer. Researchers within the field are constantly aiming to bring systems toward industrial level efficiencies by maximizing light absorption of the materials, engineering more stable redox couples, and also searching for new hydrogen and oxygen evolution cocatalysts. This review provides an in-depth survey of relevant Z-schemes from past to present, with particular focus on mechanistic breakthroughs, and highlights current state of the art systems which are at the forefront of the field. PMID:29676566

The Effect of Aortic Compliance on Left Ventricular Power Requirement

NASA Astrophysics Data System (ADS)

Pahlevan, Niema; Gharib, Morteza

2009-11-01

Aortic compliance depends on both geometry and mechanical properties of the aorta. Reduction in arterial compliance has been associated with aging, smoking, and multiple cardiovascular diseases. Increased stiffness of the aorta affects the wave dynamics in the aorta by increasing both pulse pressure amplitude and wave speed. We hypothesized that decreased aortic compliance leads to an increased left ventricular power requirement for a fixed cardiac output due to altered pulse pressure and pulse wave velocity. We used a computational approach using the finite element method for solid and fluid domains coupled to each other by using the direct coupling method. A nonlinear material model was used for the solid wall. The fluid flow model was considered to be Newtonian, incompressible, and laminar. The simulation was performed for a heart rate of 75 beats per minute for six different compliances while keeping the cardiac output and the peripheral resistance constant. The results show a trend towards increased left ventricular energy expenditure per cycle with decreased compliance. The relevance of these findings to clinical observations will be discussed.

Mimicking Natural Photosynthesis: Solar to Renewable H2 Fuel Synthesis by Z-Scheme Water Splitting Systems.

PubMed

Wang, Yiou; Suzuki, Hajime; Xie, Jijia; Tomita, Osamu; Martin, David James; Higashi, Masanobu; Kong, Dan; Abe, Ryu; Tang, Junwang

2018-05-23

Visible light-driven water splitting using cheap and robust photocatalysts is one of the most exciting ways to produce clean and renewable energy for future generations. Cutting edge research within the field focuses on so-called "Z-scheme" systems, which are inspired by the photosystem II-photosystem I (PSII/PSI) coupling from natural photosynthesis. A Z-scheme system comprises two photocatalysts and generates two sets of charge carriers, splitting water into its constituent parts, hydrogen and oxygen, at separate locations. This is not only more efficient than using a single photocatalyst, but practically it could also be safer. Researchers within the field are constantly aiming to bring systems toward industrial level efficiencies by maximizing light absorption of the materials, engineering more stable redox couples, and also searching for new hydrogen and oxygen evolution cocatalysts. This review provides an in-depth survey of relevant Z-schemes from past to present, with particular focus on mechanistic breakthroughs, and highlights current state of the art systems which are at the forefront of the field.

A novel solution for hydroxylated PAHs removal by oxidative coupling reaction using Mn oxide.

PubMed

Kang, Ki-Hoon; Lim, Dong-Min; Shin, Hyun-Sang

2008-01-01

In this study, removals of 1-naphthol by oxidative-coupling reaction using birnessite, one of the natural Mn oxides present in soil, was investigated in various experimental conditions (reaction time, Mn oxide loadings, pH). The removal efficiency of 1-naphthol by birnessite was high in all the experimental conditions, and UV-visible and mass spectrometric analyses on the supernatant after reaction confirmed that the reaction products were oligomers formed by oxidative-coupling reaction. Pseudo-first order rate constants, k, for the oxidative transformation of 1-naphthol by birnessite was derived from the kinetic experiments under various amounts of birnessite loadings, and using the observed pseudo-first order rate constants with respect to birnessite loadings, the surface area normalised specific rate constant, k(surf), was also determined to be 9.3 x 10(-4) (L/m(2).min) for 1-naphthol. In addition, the oxidative transformation of 1-naphthol was found to be dependent on solution pH, and the pseudo-first order rate constants were increased from 0.129 at pH 10 to 0.187 at pH 4. (c) IWA Publishing 2008.

Finite element approximation of the radiative transport equation in a medium with piece-wise constant refractive index

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehtikangas, O., E-mail: Ossi.Lehtikangas@uef.fi; Tarvainen, T.; Department of Computer Science, University College London, Gower Street, London WC1E 6BT

2015-02-01

The radiative transport equation can be used as a light transport model in a medium with scattering particles, such as biological tissues. In the radiative transport equation, the refractive index is assumed to be constant within the medium. However, in biomedical media, changes in the refractive index can occur between different tissue types. In this work, light propagation in a medium with piece-wise constant refractive index is considered. Light propagation in each sub-domain with a constant refractive index is modeled using the radiative transport equation and the equations are coupled using boundary conditions describing Fresnel reflection and refraction phenomena onmore » the interfaces between the sub-domains. The resulting coupled system of radiative transport equations is numerically solved using a finite element method. The approach is tested with simulations. The results show that this coupled system describes light propagation accurately through comparison with the Monte Carlo method. It is also shown that neglecting the internal changes of the refractive index can lead to erroneous boundary measurements of scattered light.« less

Non-minimally coupled varying constants quantum cosmologies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balcerzak, Adam, E-mail: abalcerz@wmf.univ.szczecin.pl

We consider gravity theory with varying speed of light and varying gravitational constant. Both constants are represented by non-minimally coupled scalar fields. We examine the cosmological evolution in the near curvature singularity regime. We find that at the curvature singularity the speed of light goes to infinity while the gravitational constant vanishes. This corresponds to the Newton's Mechanics limit represented by one of the vertex of the Bronshtein-Zelmanov-Okun cube [1,2]. The cosmological evolution includes both the pre-big-bang and post-big-bang phases separated by the curvature singularity. We also investigate the quantum counterpart of the considered theory and find the probability ofmore » transition of the universe from the collapsing pre-big-bang phase to the expanding post-big-bang phase.« less

Periodic leg movements during sleep and cerebral hemodynamic changes detected by NIRS.

PubMed

Pizza, Fabio; Biallas, Martin; Wolf, Martin; Valko, Philipp O; Bassetti, Claudio L

2009-07-01

Periodic leg movements during sleep (PLMS) have been shown to be associated with changes in autonomic and hemispheric activities. Near infrared spectroscopy (NIRS) assesses hemodynamic changes linked to hemispheric/cortical activity. We applied NIRS to test whether cerebral hemodynamic alterations accompany PLMS. Three PLMS patients underwent nocturnal polysomnography coupled with cerebral NIRS. EEG correlates of PLMS were scored and NIRS data were analysed for the identification of correspondent hemodynamic changes. PLMS were constantly associated with cerebral hemodynamic fluctuations that showed greater amplitude when associated to changes in EEG and were present also in absence of any visually detectable arousal or A phase in the EEG. This is the first study documenting cerebral hemodynamic changes linked to PLMS. The clinical relevance of these observations remains to be determined.

Carbohydrate and alditol analysis by high-performance anion-exchange chromatography coupled with electrochemical detection at a cobalt-modified electrode.

PubMed

Casella, Innocenzo G; Contursi, Michela

2003-07-01

A cobalt oxyhydroxide film dispersed on a carbon electrode surface was characterized and proposed as an amperometric sensor for determination of alditols and carbohydrates in flowing streams. Complex mixtures of carbohydrates were separated by anion-exchange chromatography using a moderately alkaline solution as mobile phase. The cobalt modified electrode (GC-Co) was employed under a constant applied potential of 0.5 V (vs Ag/AgCl). Under these experimental conditions the detection limits (S/N=3) for all analyzed electroactive molecules ranged between 0.3 micromol L(-1) and 1.5 micromol L(-1) and the dynamic linear ranges spanned generally three orders of magnitude above the relevant detection limits. Analytical determinations of carbohydrates and alditols in red and white wines, are reported.

Predicted NMR properties of noble gas hydride cations RgH +

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Sadlej, Joanna

2008-12-01

The NMR shielding constants and, for the first time, the spin-spin coupling constants of Rg and H in RgH + compounds for Rg = Ne, Ar, Kr, Xe have been investigated by non-relativistic Hartree-Fock (HF) and relativistic Dirac-Hartree-Fock (DHF) methods. Electron-correlation effects have been furthermore calculated using SOPPA and CCSD at the non-relativistic level. The correlation effects are large on both parameters and opposite to the relativistic effects. The results indicate that both the relativistic and correlation effects need to be taken into account in a quantitative computations, especially in the case of the spin-spin coupling constants.

Verification of the electron/proton coupled mechanism for phenolic H-atom transfer using a triplet π,π ∗ carbonyl

NASA Astrophysics Data System (ADS)

Yamaji, Minoru; Oshima, Juro; Hidaka, Motohiko

2009-06-01

Evidence for the coupled electron/proton transfer mechanism of the phenolic H-atom transfer between triplet π,π ∗ 3,3'-carbonylbis(7-diethylaminocoumarin) and phenol derivatives is obtained by using laser photolysis techniques. It was confirmed that the quenching rate constants of triplet CBC by phenols having positive Hammett constants do not follow the Rehm-Weller equation for electron transfer while those by phenols with negative Hammett constants do it. From the viewpoint of thermodynamic parameters for electron transfer, the crucial factors for phenolic H-atom transfer to π,π ∗ triplet are discussed.

Direct Determinations of the πNN Coupling Constants

NASA Astrophysics Data System (ADS)

Ericson, T. E. O.; Loiseau, B.

1998-11-01

A novel extrapolation method has been used to deduce directly the charged πN N coupling constant from backward np differential scattering cross sections. The extracted value, g2c = 14.52(0.26) is higher than the indirectly deduced values obtained in nucleon-nucleon energy-dependent partial-wave analyses. Our preliminary direct value from a reanalysis of the GMO sum-rule points to an intermediate value of g2c about 13.97(30).

First determination of ground state electromagnetic moments of Fe 53

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, A. J.; Minamisono, K.; Rossi, D. M.

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

First determination of ground state electromagnetic moments of Fe 53

DOE PAGES

Miller, A. J.; Minamisono, K.; Rossi, D. M.; ...

2017-11-16

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

Adiabatic Coupling Constant of Nitrobenzene- n-Alkane Critical Mixtures. Evidence from Ultrasonic Spectra and Thermodynamic Data

NASA Astrophysics Data System (ADS)

Mirzaev, Sirojiddin Z.; Kaatze, Udo

2016-09-01

Ultrasonic spectra of mixtures of nitrobenzene with n-alkanes, from n-hexane to n-nonane, are analyzed. They feature up to two Debye-type relaxation terms with discrete relaxation times and, near the critical point, an additional relaxation term due to the fluctuations in the local concentration. The latter can be well represented by the dynamic scaling theory. Its amplitude parameter reveals the adiabatic coupling constant of the mixtures of critical composition. The dependence of this thermodynamic parameter upon the length of the n-alkanes corresponds to that of the slope in the pressure dependence of the critical temperature and is thus taken another confirmation of the dynamic scaling model. The change in the variation of the coupling constant and of several other mixture parameters with alkane length probably reflects a structural change in the nitrobenzene- n-alkane mixtures when the number of carbon atoms per alkane exceeds eight.

Diffusion of neon in white dwarf stars.

PubMed

Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

2010-12-01

Sedimentation of the neutron rich isotope 22Ne may be an important source of gravitational energy during the cooling of white dwarf stars. This depends on the diffusion constant for 22Ne in strongly coupled plasma mixtures. We calculate self-diffusion constants D(i) from molecular dynamics simulations of carbon, oxygen, and neon mixtures. We find that D(i) in a mixture does not differ greatly from earlier one component plasma results. For strong coupling (coulomb parameter Γ> few), D(i) has a modest dependence on the charge Z(i) of the ion species, D(i)∝Z(i)(-2/3). However, D(i) depends more strongly on Z(i) for weak coupling (smaller Γ). We conclude that the self-diffusion constant D(Ne) for 22Ne in carbon, oxygen, and neon plasma mixtures is accurately known so that uncertainties in D(Ne) should be unimportant for simulations of white dwarf cooling.

2JHH-resolved HSQC: Exclusive determination of geminal proton-proton coupling constants

NASA Astrophysics Data System (ADS)

Marcó, Núria; Nolis, Pau; Gil, Roberto R.; Parella, Teodor

2017-09-01

The measurement of two-bond proton-proton coupling constants (2JHH) in prochiral CH2 groups from the F2 dimension of 2D spectra is not easy due to the usual presence of complex multiplet J patterns, line broadening effects and strong coupling artifacts. These drawbacks are particularly pronounced and frequent in AB spin systems, as those normally exhibited by the pair of diastereotopic CH2 protons. Here, a novel 2JHH-resolved HSQC experiment for the exclusive and accurate determination of the magnitude of 2JHH from the doublet displayed along the highly-resolved indirect F1 dimension is described. A pragmatic 2JHH NMR profile affords a fast overview of the full range of existing 2JHH values. In addition, a 2JHH/δ(13C)-scaled version proves to be an efficient solution when severe signal overlapping complicate a rigorous analysis. The performance of the method is compared with other current techniques and illustrated by the determination of challenging residual dipolar 2DHH coupling constants of small molecules dissolved in weakly orienting media.

Linearized modified gravity theories with a cosmological term: advance of perihelion and deflection of light

NASA Astrophysics Data System (ADS)

Özer, Hatice; Delice, Özgür

2018-03-01

Two different ways of generalizing Einstein’s general theory of relativity with a cosmological constant to Brans–Dicke type scalar–tensor theories are investigated in the linearized field approximation. In the first case a cosmological constant term is coupled to a scalar field linearly whereas in the second case an arbitrary potential plays the role of a variable cosmological term. We see that the former configuration leads to a massless scalar field whereas the latter leads to a massive scalar field. General solutions of these linearized field equations for both cases are obtained corresponding to a static point mass. Geodesics of these solutions are also presented and solar system effects such as the advance of the perihelion, deflection of light rays and gravitational redshift were discussed. In general relativity a cosmological constant has no role in these phenomena. We see that for the Brans–Dicke theory, the cosmological constant also has no effect on these phenomena. This is because solar system observations require very large values of the Brans–Dicke parameter and the correction terms to these phenomena becomes identical to GR for these large values of this parameter. This result is also observed for the theory with arbitrary potential if the mass of the scalar field is very light. For a very heavy scalar field, however, there is no such limit on the value of this parameter and there are ranges of this parameter where these contributions may become relevant in these scales. Galactic and intergalactic dynamics is also discussed for these theories at the latter part of the paper with similar conclusions.

Redox properties of the nitronyl nitroxide antioxidants studied via their reactions with nitroxyl and ferrocyanide.

PubMed

Bobko, A A; Khramtsov, V V

2015-01-01

Nitronyl nitroxides (NNs) are the paramagnetic probes that are capable of scavenging physiologically relevant reactive oxygen (ROS) and nitrogen (RNS) species, namely superoxide, nitric oxide (NO), and nitroxyl (HNO). NNs are increasingly considered as potent antioxidants and potential therapeutic agents. Understanding redox chemistry of the NNs is important for their use as antioxidants and as paramagnetic probes for discriminative detection of NO and HNO by electron paramagnetic resonance (EPR) spectroscopy. Here we investigated the redox properties of the two most commonly used NNs, including determination of the equilibrium and rate constants of their reduction by HNO and ferrocyanide, and reduction potential of the couple NN/hydroxylamine of nitronyl nitroxide (hNN). The rate constants of the reaction of the NNs with HNO were found to be equal to (1-2) × 10(4) M(-1)s(- 1) being close to the rate constants of scavenging superoxide and NO by NNs. The reduction potential of the NNs and iminonitroxides (INs, product of NNs reaction with NO) were calculated based on their reaction constants with ferrocyanide. The obtained values of the reduction potential for NN/hNN (E'0 ≈ 285 mV) and IN/hIN (E' ≈ 495 mV) are close to the corresponding values for vitamin C and vitamin E, correspondingly. The "balanced" scavenging rates of the NNs towards superoxide, NO, and HNO, and their low reduction potential being thermodynamically close to the bottom of the pecking order of oxidizing radicals, might be important factors contributing into their antioxidant activity.

Synthesis of coupled resonator optical waveguides by cavity aggregation.

PubMed

Muñoz, Pascual; Doménech, José David; Capmany, José

2010-01-18

In this paper, the layer aggregation method is applied to coupled resonator optical waveguides. Starting from the frequency transfer function, the method yields the coupling constants between the resonators. The convergence of the algorithm developed is examined and the related parameters discussed.

S-duality constraint on higher-derivative couplings

NASA Astrophysics Data System (ADS)

Garousi, Mohammad R.

2014-05-01

The Riemann curvature correction to the type II supergravity at eightderivative level in string frame is given as . For constant dilaton, it has been extended in the literature to the S-duality invariant form by extending the dilaton factor in the Einstein frame to the non-holomorphic Eisenstein series. For non-constant dilaton, however, there are various couplings in the Einstein frame which are not consistent with the S-duality. By constructing the tensors t 2 n from Born-Infeld action, we include the appropriate Ricci and scalar curvatures as well as the dilaton couplings to make the above action to be consistent with the S-duality.

Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory

NASA Astrophysics Data System (ADS)

Sychrovský, Vladimír; Gräfenstein, Jürgen; Cremer, Dieter

2000-09-01

For the first time, a complete implementation of coupled perturbed density functional theory (CPDFT) for the calculation of NMR spin-spin coupling constants (SSCCs) with pure and hybrid DFT is presented. By applying this method to several hydrides, hydrocarbons, and molecules with multiple bonds, the performance of DFT for the calculation of SSCCs is analyzed in dependence of the XC functional used. The importance of electron correlation effects is demonstrated and it is shown that the hybrid functional B3LYP leads to the best accuracy of calculated SSCCs. Also, CPDFT is compared with sum-over-states (SOS) DFT where it turns out that the former method is superior to the latter because it explicitly considers the dependence of the Kohn-Sham operator on the perturbed orbitals in DFT when calculating SSCCs. The four different coupling mechanisms contributing to the SSCC are discussed in connection with the electronic structure of the molecule.

Metastability in the Spin-1 Blume-Emery-Griffiths Model within Constant Coupling Approximation

NASA Astrophysics Data System (ADS)

Ekiz, C.

2017-02-01

In this paper, the equilibrium properties of spin-1 Blume-Emery-Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.

Heat capacity and monogamy relations in the mixed-three-spin XXX Heisenberg model at low temperatures

NASA Astrophysics Data System (ADS)

Zad, Hamid Arian; Movahhedian, Hossein

2016-08-01

Heat capacity of a mixed-three-spin (1/2,1,1/2) antiferromagnetic XXX Heisenberg chain is precisely investigated by use of the partition function of the system for which, spins (1,1/2) have coupling constant J1 and spins (1/2,1/2) have coupling constant J2. We verify tripartite entanglement for the model by means of the convex roof extended negativity (CREN) and concurrence as functions of temperature T, homogeneous magnetic field B and the coupling constants J1 and J2. As shown in our previous work, [H. A. Zad, Chin. Phys. B 25 (2016) 030303.] the temperature, the magnetic field and the coupling constants dependences of the heat capacity for such spin system have different behaviors for the entangled and separable states, hence, we did some useful comparisons between this quantity and negativities of its organized bipartite (sub)systems at entangled and separable states. Here, we compare the heat capacity of the mixed-three-spin (1/2,1,1/2) system with the CREN and the tripartite concurrence (as measures of the tripartite entanglement) at low temperature. Ground state phase transitions, and also, transition from ground state to some excited states are explained in detail for this system at zero temperature. Finally, we investigate the heat capacity behavior around those critical points in which these quantum phase transitions occur.

Directional abnormalities of vestibular and optokinetic responses in cerebellar disease

NASA Technical Reports Server (NTRS)

Walker, M. F.; Zee, D. S.; Shelhamer, M. J. (Principal Investigator)

1999-01-01

Directional abnormalities of vestibular and optokinetic responses in patients with cerebellar degeneration are reported. Three-axis magnetic search-coil recordings of the eye and head were performed in eight cerebellar patients. Among these patients, examples of directional cross-coupling were found during (1) high-frequency, high-acceleration head thrusts; (2) constant-velocity chair rotations with the head fixed; (3) constant-velocity optokinetic stimulation; and (4) following repetitive head shaking. Cross-coupling during horizontal head thrusts consisted of an inappropriate upward eye-velocity component. In some patients, sustained constant-velocity yaw-axis chair rotations produced a mixed horizontal-torsional nystagmus and/or an increase in the baseline vertical slow-phase velocity. Following horizontal head shaking, some patients showed an increase in the slow-phase velocity of their downbeat nystagmus. These various forms of cross-coupling did not necessarily occur to the same degree in a given patient; this suggests that different mechanisms may be responsible. It is suggested that cross-coupling during head thrusts may reflect a loss of calibration of brainstem connections involved in the direct vestibular pathways, perhaps due to dysfunction of the flocculus. Cross-coupling during constant-velocity rotations and following head shaking may result from a misorientation of the angular eye-velocity vector in the velocity-storage system. Finally, responses to horizontal optokinetic stimulation included an inappropriate torsional component in some patients. This suggests that the underlying organization of horizontal optokinetic tracking is in labyrinthine coordinates. The findings are also consistent with prior animal-lesion studies that have shown a role for the vestibulocerebellum in the control of the direction of the VOR.

High modulation bandwidth of a light-emitting diode with surface plasmon coupling (Conference Presentation)

NASA Astrophysics Data System (ADS)

Lin, Chun-Han; Tu, Charng-Gan; Yao, Yu-Feng; Chen, Sheng-Hung; Su, Chia-Ying; Chen, Hao-Tsung; Kiang, Yean-Woei; Yang, Chih-Chung

2017-02-01

Besides lighting, LEDs can be used for indoor data transmission. Therefore, a large modulation bandwidth becomes an important target in the development of visible LED. In this regard, enhancing the radiative recombination rate of carriers in the quantum wells of an LED is a useful method since the modulation bandwidth of an LED is related to the carrier decay rate besides the device RC time constant To increase the carrier decay rate in an LED without sacrificing its output power, the technique of surface plasmon (SP) coupling in an LED is useful. In this paper, the increases of modulation bandwidth by reducing mesa size, decreasing active layer thickness, and inducing SP coupling in blue- and green-emitting LEDs are illustrated. The results are demonstrated by comparing three different LED surface structures, including bare p-type surface, GaZnO current spreading layer, and Ag nanoparticles (NPs) for inducing SP coupling. In a single-quantum-well, blue-emitting LED with a circular mesa of 10 microns in radius, SP coupling results in a modulation bandwidth of 528.8 MHz, which is believed to be the record-high level. A smaller RC time constant can lead to a higher modulation bandwidth. However, when the RC time constant is smaller than 0.2 ns, its effect on modulation bandwidth saturates. The dependencies of modulation bandwidth on injected current density and carrier decay time confirm that the modulation bandwidth is essentially inversely proportional to a time constant, which is inversely proportional to the square-root of carrier decay rate and injected current density.

A DFT based ligand field model for magnetic exchange coupling in transition metal dimer complexes:. (ii) application to magnetic systems with more than one unpaired electron per site

NASA Astrophysics Data System (ADS)

Atanasov, M.; Daul, C. A.

2003-11-01

The DFT based ligand field model for magnetic exchange coupling proposed recently, has been extended to systems containing more than one unpaired electron per site. The guidelines for this extension are described using a model example - the complex (NH 3) 3Cr III(OH) 3Cr III (NH 3) 33+. The exchange Hamiltonian, H ex=-J 12S1S2 has been simplified using symmetry principles, i.e. utilizing the D 3h(C 3v) Cr III - dimer(site) symmetry. Both antiferro- and ferromagnetic exchange coupling constants are found to yield important contributions to the value of the (negative, antiferromagnetic) exchange coupling constant in good agreement with experiment.

Flux Renormalization in Constant Power Burnup Calculations

DOE PAGES

Isotalo, Aarno E.; Aalto Univ., Otaniemi; Davidson, Gregory G.; ...

2016-06-15

To more accurately represent the desired power in a constant power burnup calculation, the depletion steps of the calculation can be divided into substeps and the neutron flux renormalized on each substep to match the desired power. Here, this paper explores how such renormalization should be performed, how large a difference it makes, and whether using renormalization affects results regarding the relative performance of different neutronics–depletion coupling schemes. When used with older coupling schemes, renormalization can provide a considerable improvement in overall accuracy. With previously published higher order coupling schemes, which are more accurate to begin with, renormalization has amore » much smaller effect. Finally, while renormalization narrows the differences in the accuracies of different coupling schemes, their order of accuracy is not affected.« less

Constant-roll (quasi-)linear inflation

NASA Astrophysics Data System (ADS)

Karam, A.; Marzola, L.; Pappas, T.; Racioppi, A.; Tamvakis, K.

2018-05-01

In constant-roll inflation, the scalar field that drives the accelerated expansion of the Universe is rolling down its potential at a constant rate. Within this framework, we highlight the relations between the Hubble slow-roll parameters and the potential ones, studying in detail the case of a single-field Coleman-Weinberg model characterised by a non-minimal coupling of the inflaton to gravity. With respect to the exact constant-roll predictions, we find that assuming an approximate slow-roll behaviour yields a difference of Δ r = 0.001 in the tensor-to-scalar ratio prediction. Such a discrepancy is in principle testable by future satellite missions. As for the scalar spectral index ns, we find that the existing 2-σ bound constrains the value of the non-minimal coupling to ξphi ~ 0.29–0.31 in the model under consideration.

The microwave spectrum of a triplet carbene: HCCN in the X 3Sigma - state

NASA Astrophysics Data System (ADS)

Saito, Shuji; Endo, Yasuki; Hirota, Eizi

1984-02-01

A simple carbene, the HCCN radical, has been identified in the gas phase using a microwave spectroscopic method. The HCCN molecule was generated in a free space absorption cell by the reaction of CH3CN with the microwave discharge products of CF4. Five rotational transitions, each split into three fine structure components, were observed in the region of 110 to 198 GHz. No hyperfine structure was resolved, although some of the observed lines showed broadening. The rotational constant, the centrifugal distortion constant, the spin-spin coupling constant, and the spin-rotation coupling constant were determined with good precision. The observed spectrum is completely consistent with that expected for a linear molecule in a 3Σ state, in agreement with an earlier matrix EPR study of Bernheim et al. [J. Chem. Phys. 43, 196 (1965)].

Hyperfine coupling constants on inner-sphere water molecules of a triazacyclononane-based Mn(II) complex and related systems relevant as MRI contrast agents.

PubMed

Patinec, Véronique; Rolla, Gabriele A; Botta, Mauro; Tripier, Raphaël; Esteban-Gómez, David; Platas-Iglesias, Carlos

2013-10-07

We report the synthesis of the ligand H2MeNO2A (1,4-bis(carboxymethyl)-7-methyl-1,4,7-triazacyclononane) and a detailed experimental and computational study of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of [Mn(MeNO2A)] and related Mn(2+) complexes relevant as potential contrast agents in magnetic resonance imaging (MRI). Nuclear magnetic relaxation dispersion (NMRD) profiles, (17)O NMR chemical shifts, and transverse relaxation rates of aqueous solutions of [Mn(MeNO2A)] were recorded to determine the parameters governing the relaxivity in this complex and the (17)O and (1)H HFCCs. DFT calculations (TPSSh model) performed in aqueous solution (PCM model) on the [Mn(MeNO2A)(H2O)]·xH2O and [Mn(EDTA)(H2O)](2-)·xH2O (x = 0-4) systems were used to determine theoretically the (17)O and (1)H HFCCs responsible for the (17)O NMR chemical shifts and the scalar contributions to (17)O and (1)H NMR relaxation rates. The use of a mixed cluster/continuum approach with the explicit inclusion of a few second-sphere water molecules is critical for an accurate calculation of HFCCs of coordinated water molecules. The impact of complex dynamics on the calculated HFCCs was evaluated with the use of molecular dynamics simulations within the atom-centered density matrix propagation (ADMP) approach. The (17)O and (1)H HFCCs calculated for these complexes and related systems show an excellent agreement with the experimental data. Both the (1)H and (17)O HFCCs (A(iso) values) are dominated by the spin delocalization mechanism. The A(iso) values are significantly affected by the distance between the oxygen atom of the coordinated water molecule and the Mn(2+) ion, as well as by the orientation of the water molecule plane with respect to the Mn-O vector.

Causality Analysis: Identifying the Leading Element in a Coupled Dynamical System

PubMed Central

BozorgMagham, Amir E.; Motesharrei, Safa; Penny, Stephen G.; Kalnay, Eugenia

2015-01-01

Physical systems with time-varying internal couplings are abundant in nature. While the full governing equations of these systems are typically unknown due to insufficient understanding of their internal mechanisms, there is often interest in determining the leading element. Here, the leading element is defined as the sub-system with the largest coupling coefficient averaged over a selected time span. Previously, the Convergent Cross Mapping (CCM) method has been employed to determine causality and dominant component in weakly coupled systems with constant coupling coefficients. In this study, CCM is applied to a pair of coupled Lorenz systems with time-varying coupling coefficients, exhibiting switching between dominant sub-systems in different periods. Four sets of numerical experiments are carried out. The first three cases consist of different coupling coefficient schemes: I) Periodic–constant, II) Normal, and III) Mixed Normal/Non-normal. In case IV, numerical experiment of cases II and III are repeated with imposed temporal uncertainties as well as additive normal noise. Our results show that, through detecting directional interactions, CCM identifies the leading sub-system in all cases except when the average coupling coefficients are approximately equal, i.e., when the dominant sub-system is not well defined. PMID:26125157

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karabacak, Özkan, E-mail: ozkan2917@gmail.com; Department of Electronic Systems, Aalborg University, 9220 Aalborg East; Alikoç, Baran, E-mail: alikoc@itu.edu.tr

Motivated by the chaos suppression methods based on stabilizing an unstable periodic orbit, we study the stability of synchronized periodic orbits of coupled map systems when the period of the orbit is the same as the delay in the information transmission between coupled units. We show that the stability region of a synchronized periodic orbit is determined by the Floquet multiplier of the periodic orbit for the uncoupled map, the coupling constant, the smallest and the largest Laplacian eigenvalue of the adjacency matrix. We prove that the stabilization of an unstable τ-periodic orbit via coupling with delay τ is possiblemore » only when the Floquet multiplier of the orbit is negative and the connection structure is not bipartite. For a given coupling structure, it is possible to find the values of the coupling strength that stabilizes unstable periodic orbits. The most suitable connection topology for stabilization is found to be the all-to-all coupling. On the other hand, a negative coupling constant may lead to destabilization of τ-periodic orbits that are stable for the uncoupled map. We provide examples of coupled logistic maps demonstrating the stabilization and destabilization of synchronized τ-periodic orbits as well as chaos suppression via stabilization of a synchronized τ-periodic orbit.« less

Wideband tunable wavelength-selective coupling in asymmetric side-polished fiber coupler with dispersive interlayer.

PubMed

Chen, Nan-Kuang; Lee, Cheng-Ling; Chi, Sien

2007-12-24

We demonstrate tunable highly wavelength-selective filter based on a 2 x 2 asymmetric side-polished fiber coupler with dispersive interlayer in one of the coupling arms. The asymmetric fiber coupler is made of two side-polished fibers using identical single-mode fibers and one of the polished fibers is further chemically etched at the central evanescent coupling region to gain closer to the core. An optical liquid with different dispersion characteristics than that of silica fiber is used to fill up the etched hollow and therefore the propagation constant for the polished fiber with dispersive liquid becomes more dispersive and crosses with that of another untreated polished fiber. The location of the cross point and the cross angle between two propagation constant curves determine the coupling wavelength and coupling bandwidth as well as channel wavelength separation, respectively. The coupling wavelength can be tuned at least wider than 84 nm (1.326-1.410 microm) under index variation of 0.004 and with coupling ratios of higher than 30 dB.

The nature of the colloidal 'glass' transition.

PubMed

Dawson, Kenneth A; Lawlor, A; DeGregorio, Paolo; McCullagh, Gavin D; Zaccarelli, Emanuela; Foffi, Giuseppe; Tartaglia, Piero

2003-01-01

The dynamically arrested state of matter is discussed in the context of athermal systems, such as the hard sphere colloidal arrest. We believe that the singular dynamical behaviour near arrest expressed, for example, in how the diffusion constant vanishes may be 'universal', in a sense to be discussed in the paper. Based on this we argue the merits of studying the problem with simple lattice models. This, by analogy with the the critical point of the Ising model, should lead us to clarify the questions, and begin the program of establishing the degree of universality to be expected. We deal only with 'ideal' athermal dynamical arrest transitions, such as those found for hard sphere systems. However, it is argued that dynamically available volume (DAV) is the relevant order parameter of the transition, and that universal mechanisms may be well expressed in terms of DAV. For simple lattice models we give examples of simple laws that emerge near the dynamical arrest, emphasising the idea of a near-ideal gas of 'holes', interacting to give the power law diffusion constant scaling near the arrest. We also seek to open the discussion of the possibility of an underlying weak coupling theory of the dynamical arrest transition, based on DAV.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pribram-Jones, A.; Burke, K.

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Coupling constant for N*(1535)N{rho}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie Jujun; Graduate University of Chinese Academy of Sciences, Beijing 100049; Wilkin, Colin

2008-05-15

The value of the N*(1535)N{rho} coupling constant g{sub N*N{rho}} derived from the N*(1535){yields}N{rho}{yields}N{pi}{pi} decay is compared with that deduced from the radiative decay N*(1535){yields}N{gamma} using the vector-meson-dominance model. On the basis of an effective Lagrangian approach, we show that the values of g{sub N*N{rho}} extracted from the available experimental data on the two decays are consistent, though the error bars are rather large.

Dynamics of a spherically symmetric inhomogeneous coupled dark energy model with coupling term proportional to non relatvistic matter

NASA Astrophysics Data System (ADS)

Izquierdo, Germán; Blanquet-Jaramillo, Roberto C.; Sussman, Roberto A.

2018-01-01

The quasi-local scalar variables approach is applied to a spherically symmetric inhomogeneous Lemaître-Tolman-Bondi metric containing a mixture of non-relativistic cold dark matter and coupled dark energy with constant equation of state. The quasi-local coupling term considered is proportional to the quasi-local cold dark matter energy density and a quasi-local Hubble factor-like scalar via a coupling constant α . The autonomous numerical system obtained from the evolution equations is classified for different choices of the free parameters: the adiabatic constant of the dark energy w and α . The presence of a past attractor in a non-physical region of the energy densities phase-space of the system makes the coupling term non physical when the energy flows from the matter to the dark energy in order to avoid negative values of the dark energy density in the past. On the other hand, if the energy flux goes from dark energy to dark matter, the past attractor lies in a physical region. The system is also numerically solved for some interesting initial profiles leading to different configurations: an ever expanding mixture, a scenario where the dark energy is completely consumed by the non-relativistic matter by means of the coupling term, a scenario where the dark energy disappears in the inner layers while the outer layers expand as a mixture of both sources, and, finally, a structure formation toy model scenario, where the inner shells containing the mixture collapse while the outer shells expand.

Slowly-rotating neutron stars in massive bigravity

NASA Astrophysics Data System (ADS)

Sullivan, A.; Yunes, N.

2018-02-01

We study slowly-rotating neutron stars in ghost-free massive bigravity. This theory modifies general relativity by introducing a second, auxiliary but dynamical tensor field that couples to matter through the physical metric tensor through non-linear interactions. We expand the field equations to linear order in slow rotation and numerically construct solutions in the interior and exterior of the star with a set of realistic equations of state. We calculate the physical mass function with respect to observer radius and find that, unlike in general relativity, this function does not remain constant outside the star; rather, it asymptotes to a constant a distance away from the surface, whose magnitude is controlled by the ratio of gravitational constants. The Vainshtein-like radius at which the physical and auxiliary mass functions asymptote to a constant is controlled by the graviton mass scaling parameter, and outside this radius, bigravity modifications are suppressed. We also calculate the frame-dragging metric function and find that bigravity modifications are typically small in the entire range of coupling parameters explored. We finally calculate both the mass-radius and the moment of inertia-mass relations for a wide range of coupling parameters and find that both the graviton mass scaling parameter and the ratio of the gravitational constants introduce large modifications to both. These results could be used to place future constraints on bigravity with electromagnetic and gravitational-wave observations of isolated and binary neutron stars.

High-resolution molecular-beam spectroscopy of NaCN and Na 13CN

NASA Astrophysics Data System (ADS)

van Vaals, J. J.; Meerts, W. Leo; Dymanus, A.

The sodium cyanide molecule was studied by molecular-beam electric-resonance spectroscopy in the microwave region. We used the seeded-beam technique to produce a supersonic beam with strong translational, rotational and vibrational cooling. In the frequency range 9.5-40 GHz we observed and identified for NaCN 186 and for Na 13CN 107 hyperfine transitions in 20 and 16 rotational transitions, respectively, all in the ground vibrational state. The rotational, the five quartic and three sextic centrifugal distortion constants of NaCN are: A″ = 57921.954(7) MHz; B″ = 8369.312(2) MHz, C″ = 7272.712(2) MHz. All quadrupole and several spin-rotation coupling constants for the hyperfine interaction were evaluated. The quadrupole coupling constants (in MHz) for NaCN are: eQq12(Na) = -5.344(5), eQq12 = 2.397(7). eQq12(N) = 2.148(4), eQq12(N) = -4.142(5). From these constants and those of Na 13CN we have determined the principal components of the quadrupole coupling tensor for potassium and nitrogen. The structure of sodium cyanide evaluated from the rotational constants of NaCN and Na 13CN was found to be T shaped, similar to the structure of KCN but completely different from the linear isocyanide configuration of LiNC. The effective structural parameters for sodium cyanide in the ground vibrational state are: rCN = 1.170(4) Å, rNaC = 2.379(15) Å, rN12N = 2.233(15) Å, in gratifying agreement with ab initio calculations. Both the geometrical structure and the hyperfine coupling justify the conclusion that the CN group in gaseous sodium cyanide approximately can be considered as a free CN - ion.

Possible evolution of a bouncing universe in cosmological models with non-minimally coupled scalar fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pozdeeva, Ekaterina O.; Vernov, Sergey Yu.; Skugoreva, Maria A.

2016-12-01

We explore dynamics of cosmological models with bounce solutions evolving on a spatially flat Friedmann-Lemaître-Robertson-Walker background. We consider cosmological models that contain the Hilbert-Einstein curvature term, the induced gravity term with a negative coupled constant, and even polynomial potentials of the scalar field. Bounce solutions with non-monotonic Hubble parameters have been obtained and analyzed. The case when the scalar field has the conformal coupling and the Higgs-like potential with an opposite sign is studied in detail. In this model the evolution of the Hubble parameter of the bounce solution essentially depends on the sign of the cosmological constant.

Quantum Discord Preservation for Two Quantum-Correlated Qubits in Two Independent Reserviors

NASA Astrophysics Data System (ADS)

Xu, Lan

2018-03-01

We investigate the dynamics of quantum discord using an exactly solvable model where two qubits coupled to independent thermal environments. The quantum discord is employed as a non-classical correlation quantifier. By studying the quantum discord of a class of initial states, we find discord remains preserve for a finite time. The effects of the temperature, initial-state parameter, system-reservoir coupling constant and temperature difference parameter of the two independent reserviors are also investigated. We discover that the quantum nature loses faster in high temperature, however, one can extend the time of quantum nature by choosing smaller system-reservoir coupling constant, larger certain initial-state parameter and larger temperature difference parameter.

Non-destructive tests for railway evaluation: Detection of fouling and joint interpretation of GPR and track geometric parameters - COST Action TU1208

NASA Astrophysics Data System (ADS)

Solla, Mercedes; Fontul, Simona; Marecos, Vânia; Loizos, Andreas

2016-04-01

During the last years high-performance railway lines have increased both their number and capabilities. As all types of infrastructures, railways have to maintain a proper behaviour during the entire life cycle. This work is focused on the analysis of the GPR method and its capabilities to detect defects in both infra and superstructure in railways. Different GPR systems and frequency antennas (air-coupled with antennas of 1.0 and 1.8 GHz, and ground-coupled with antennas of 1.0 and 2.3 GHz) were compared to establish the best procedures. For the assessment of the ground conditions, both GPR systems were used in combination with Falling Weight Deflectometer (FWD) load tests, in order to evaluate the bearing capacity of the subgrade. Moreover, Light Falling Weight Deflectometer (LFWD) measures were performed for the validation of the interpretation of the damaged areas identified from GPR and FWD tests. Finally, to corroborate the joint interpretation of GPR and FWD-LFWD, drill cores were extracted in the damaged areas identified based on the field data. Comparing all the data, a good agreement was obtained between the methods, when identifying both anomalous deflections and reflections. It was also demonstrated that ground-coupled systems have clear advantages compared to air-coupled systems since these antennas provide both better signal penetration and vertical resolution to detect fine details like cracking. Regarding the assessment of the thickness, three different high-speed track infrastructure solutions were constructed in a physical model, using asphalt as subballast layer. Four different antennas were used, two ground- and two air-coupled systems. Two different methodologies were assumed to calibrate the velocity of wave propagation: coring and metal plate. Comparing the results obtained, it was observed that the ground-coupled system provided higher values of wave velocity than the air-coupled system. The velocity values were also obtained by the amplitude or metal plate method with the air-coupled system. These velocities values were similar to those values obtained with the ground-coupled system, when using the coring method. Some laboratory tests were also developed in this work aiming to evaluate the dielectric constants for different levels of ballast fouling (0, 7.5 and 15%). The effect of the water presence on the dielectric constant was also evaluated by simulating different water contents: 5.5, 10 and 14%. Different GPR systems and configuration were used. The results have demonstrated that dielectric values increase with the increasing of fouling conditions. The dielectric constants also increase with the increasing of water content. However, the analysis of all the results obtained has revealed that values are more sensitive to the fouling level rather than to the water content variation. The dielectric constants obtained with a frequency of 1.0 GHz were slightly lower than those obtained with higher frequencies of 1.8 and 2.3 GHz. Additionally, the dielectric constants obtained for all the measurements, increasing fouling conditions and water contents, with a frequency of 1.0 GHz, were also different. Thus, the dielectric constant values obtained with the ground-coupled antenna were slightly lower than those obtained with the air-coupled antenna.

A Study of 2-Iodobutane by Rotational Spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arsenault, Eric A.; Obenchain, Daniel A.; Choi, Yoon Jeong

2016-09-15

The rotational transitions belonging to 2-iodobutane (sec-butyl-iodide, CH3CHICH2CH3) have been measured over the frequency range 5.5-16.5 GHz via jet-pulsed Fourier transform microwave (FTMW) spectroscopy. The complete nuclear quadrupole coupling tensor of iodine, ¬, has been obtained for the gauche (g)-, anti (a)-, and gauche0 (g0)-conformers, as well as the four 13C isotopologues of the gauche species. Rotational constants, centrifugal distortion constants, quadrupole coupling constants, and nuclear spin-rotation constants were determined for each species. Changes in the ¬ of the iodine nucleus, resulting from conformational and isotopic dierences, will be discussed. Isotopic substitution of g-2-iodobutane allowed for a rs structure tomore » be determined for the carbon backbone. Additionally, isotopic substitution, in conjunction with an ab initio structure, allowed for a t of various r0 structural parameters belonging to g-2-iodobutane.« less

Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach.

PubMed

Pavone, Michele; Cimino, Paola; De Angelis, Filippo; Barone, Vincenzo

2006-04-05

The nitrogen isotropic hyperfine coupling constant (hcc) and the g tensor of a prototypical spin probe (di-tert-butyl nitroxide, DTBN) in aqueous solution have been investigated by means of an integrated computational approach including Car-Parrinello molecular dynamics and quantum mechanical calculations involving a discrete-continuum embedding. The quantitative agreement between computed and experimental parameters fully validates our integrated approach. Decoupling of the structural, dynamical, and environmental contributions acting onto the spectral observables allows an unbiased judgment of the role played by different effects in determining the overall experimental observables and highlights the importance of finite-temperature vibrational averaging. Together with their intrinsic interest, our results pave the route toward more reliable interpretations of EPR parameters of complex systems of biological and technological relevance.

Determination of the strong coupling constant \\varvec{α _s (m_Z)} in next-to-next-to-leading order QCD using H1 jet cross section measurements

NASA Astrophysics Data System (ADS)

Andreev, V.; Baghdasaryan, A.; Begzsuren, K.; Belousov, A.; Bertone, V.; Bolz, A.; Boudry, V.; Brandt, G.; Brisson, V.; Britzger, D.; Buniatyan, A.; Bylinkin, A.; Bystritskaya, L.; Campbell, A. J.; Cantun Avila, K. B.; Cerny, K.; Chekelian, V.; Contreras, J. G.; Cvach, J.; Currie, J.; Dainton, J. B.; Daum, K.; Diaconu, C.; Dobre, M.; Dodonov, V.; Eckerlin, G.; Egli, S.; Elsen, E.; Favart, L.; Fedotov, A.; Feltesse, J.; Fleischer, M.; Fomenko, A.; Gabathuler, E.; Gayler, J.; Gehrmann, T.; Ghazaryan, S.; Goerlich, L.; Gogitidze, N.; Gouzevitch, M.; Grab, C.; Grebenyuk, A.; Greenshaw, T.; Grindhammer, G.; Gwenlan, C.; Haidt, D.; Henderson, R. C. W.; Hladkỳ, J.; Hoffmann, D.; Horisberger, R.; Hreus, T.; Huber, F.; Huss, A.; Jacquet, M.; Janssen, X.; Jung, A. W.; Jung, H.; Kapichine, M.; Katzy, J.; Kiesling, C.; Klein, M.; Kleinwort, C.; Kogler, R.; Kostka, P.; Kretzschmar, J.; Krücker, D.; Krüger, K.; Landon, M. P. J.; Lange, W.; Laycock, P.; Lebedev, A.; Levonian, S.; Lipka, K.; List, B.; List, J.; Lobodzinski, B.; Malinovski, E.; Martyn, H.-U.; Maxfield, S. J.; Mehta, A.; Meyer, A. B.; Meyer, H.; Meyer, J.; Mikocki, S.; Morozov, A.; Müller, K.; Naumann, Th.; Newman, P. R.; Niebuhr, C.; Niehues, J.; Nowak, G.; Olsson, J. E.; Ozerov, D.; Pascaud, C.; Patel, G. D.; Perez, E.; Petrukhin, A.; Picuric, I.; Pirumov, H.; Pitzl, D.; Plačakytė, R.; Polifka, R.; Rabbertz, K.; Radescu, V.; Raicevic, N.; Ravdandorj, T.; Reimer, P.; Rizvi, E.; Robmann, P.; Roosen, R.; Rostovtsev, A.; Rotaru, M.; Šálek, D.; Sankey, D. P. C.; Sauter, M.; Sauvan, E.; Schmitt, S.; Schoeffel, L.; Schöning, A.; Sefkow, F.; Shushkevich, S.; Soloviev, Y.; Sopicki, P.; South, D.; Spaskov, V.; Specka, A.; Steder, M.; Stella, B.; Straumann, U.; Sutton, M. R.; Sykora, T.; Thompson, P. D.; Traynor, D.; Truöl, P.; Tsakov, I.; Tseepeldorj, B.; Valkárová, A.; Vallée, C.; Van Mechelen, P.; Vazdik, Y.; Wegener, D.; Wünsch, E.; Žáček, J.; Zhang, Z.; Žlebčík, R.; Zohrabyan, H.; Zomer, F.

2017-11-01

The strong coupling constant α _s is determined from inclusive jet and dijet cross sections in neutral-current deep-inelastic ep scattering (DIS) measured at HERA by the H1 collaboration using next-to-next-to-leading order (NNLO) QCD predictions. The dependence of the NNLO predictions and of the resulting value of α _s (m_Z) at the Z-boson mass m_Z are studied as a function of the choice of the renormalisation and factorisation scales. Using inclusive jet and dijet data together, the strong coupling constant is determined to be α _s (m_Z) =0.1157 (20)_exp (29)_th. Complementary, α _s (m_Z) is determined together with parton distribution functions of the proton (PDFs) from jet and inclusive DIS data measured by the H1 experiment. The value α _s (m_Z) =0.1142 (28)_tot obtained is consistent with the determination from jet data alone. The impact of the jet data on the PDFs is studied. The running of the strong coupling is tested at different values of the renormalisation scale and the results are found to be in agreement with expectations.

The Coulomb based magneto-electric coupling in multiferroic tunnel junctions and granular multiferroics

NASA Astrophysics Data System (ADS)

Udalov, O. G.; Beloborodov, I. S.

2018-05-01

We study magneto-electric effect in two systems: i) multiferroic tunnel junction (MFTJ) - magnetic tunnel junction with ferroelectric barrier and ii) granular multiferroic (GMF) in which ferromagnetic (FM) metallic grains embedded into ferroelectric matrix. We show that the Coulomb interaction influences the magnetic state of the system in several ways: i) through the spin-dependent part of the Coulomb interaction; ii) due to the Coulomb blockade effect suppressing electron hopping and therefore reducing magnetic coupling; and iii) through image forces and polarization screening that modify the barrier for electrons in MFTJ and GMF. We show that in the absence of spin-orbit or strain-mediated coupling magneto-electric effect appears in GMF and MFTJ. The Coulomb interaction depends on the dielectric properties of the system. For GMF it depends on the dielectric constant of FE matrix and for MFTJ on the dielectric constant of the FE barrier. Applying external electric field one can tune the dielectric constant and the Coulomb interaction. Thus, one can control magnetic state with electric field.

Possible extinction of Berezinskii-Kosterlitz-Thouless transition by diagonal interactions in the checkerboard lattice

NASA Astrophysics Data System (ADS)

Lopes, R. J. C.; Moura, A. R.

2018-06-01

We study the thermodynamics of the classical anisotropic antiferromagnetic Heisenberg model in a checkerboard lattice. The checkerboard lattice is distinguished from the antiferromagnetic square lattice (with coupling constant J) by the presence of a diagonal crossing (coupling constant J‧) in half of the sites. This lattice model is the direct analog of the three-dimensional pyrochlore lattice on a two-dimensional surface. Besides, we considered a single-ion anisotropy D that breaks the O (3) symmetry and contributes to planar spin fields. Since the model is two-dimensional endowed with an O (2) symmetry, a Berezinskii-Kosterlitz-Thouless (BKT) transition is expected to take place. We also investigated the BKT temperature as a function of the coupling constants J‧ and D. The problem is developed through a continuous representation given by the O (3) Nonlinear Sigma Model (NLSM). Computer simulations were also carried out, and the results were in accordance with the analytical model.

First determination of ground state electromagnetic moments of 53Fe

NASA Astrophysics Data System (ADS)

Miller, A. J.; Minamisono, K.; Rossi, D. M.; Beerwerth, R.; Brown, B. A.; Fritzsche, S.; Garand, D.; Klose, A.; Liu, Y.; Maaß, B.; Mantica, P. F.; Müller, P.; Nörtershäuser, W.; Pearson, M. R.; Sumithrarachchi, C.

2017-11-01

The hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum of the 3 d64 s25D4↔3 d64 s 4 p 5F5 transition, measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ =-0.65 (1 ) μN and Q =+35 (15 ) e2fm2 , respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental values agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full f p shell model space, which support the soft nature of the 56Ni nucleus.

A delay differential model of ENSO variability: parametric instability and the distribution of extremes

NASA Astrophysics Data System (ADS)

Ghil, M.; Zaliapin, I.; Thompson, S.

2008-05-01

We consider a delay differential equation (DDE) model for El-Niño Southern Oscillation (ENSO) variability. The model combines two key mechanisms that participate in ENSO dynamics: delayed negative feedback and seasonal forcing. We perform stability analyses of the model in the three-dimensional space of its physically relevant parameters. Our results illustrate the role of these three parameters: strength of seasonal forcing b, atmosphere-ocean coupling κ, and propagation period τ of oceanic waves across the Tropical Pacific. Two regimes of variability, stable and unstable, are separated by a sharp neutral curve in the (b, τ) plane at constant κ. The detailed structure of the neutral curve becomes very irregular and possibly fractal, while individual trajectories within the unstable region become highly complex and possibly chaotic, as the atmosphere-ocean coupling κ increases. In the unstable regime, spontaneous transitions occur in the mean "temperature" (i.e., thermocline depth), period, and extreme annual values, for purely periodic, seasonal forcing. The model reproduces the Devil's bleachers characterizing other ENSO models, such as nonlinear, coupled systems of partial differential equations; some of the features of this behavior have been documented in general circulation models, as well as in observations. We expect, therefore, similar behavior in much more detailed and realistic models, where it is harder to describe its causes as completely.

Pushing the limit of NMR-based distance measurements - retrieving dipolar couplings to spins with extensively large quadrupolar frequencies.

PubMed

Makrinich, M; Nimerovsky, E; Goldbourt, A

2018-04-14

Dipolar recoupling under magic-angle spinning allows to measure accurate inter-nuclear distances provided that the two interacting spins can be efficiently and uniformly excited. Alexander (Lex) Vega has shown that adiabatic transfers of populations in quadrupolar spins during the application of constant-wave (cw) radio-frequency pulses lead to efficient and quantifiable dipolar recoupling curves. Accurate distance determination within and beyond the adiabatic regime using cw pulses is limited by the size of the quadrupolar coupling constant. Here we show that using the approach of long-pulse phase modulation, dipolar recoupling and accurate distances can be obtained for nuclei having extensively large quadrupolar frequencies of 5-10 MHz. We demonstrate such results by obtaining a 31 P- 79/81 Br distance in a compound for which bromine-79 (spin-3/2) has a quadrupolar coupling constant of 11.3 MHz, and a 13 C- 209 Bi distance where the bismuth (spin-9/2) has a quadrupolar coupling constant of 256 MHz, equaling a quadrupolar frequency of 10.7 MHz. For Bromine, we demonstrate that an analytical curve based on the assumption of complete spin saturation fits the data. In the case of bismuth acetate, a C-Bi 3 spin system must be used in order to match the correct saturation recoupling curve, and results are in agreement with the crystallographic structure. Copyright © 2018 Elsevier Inc. All rights reserved.

Coupling of order parameters, chirality, and interfacial structures in multiferroic materials.

PubMed

Conti, Sergio; Müller, Stefan; Poliakovsky, Arkady; Salje, Ekhard K H

2011-04-13

We study optimal interfacial structures in multiferroic materials with a biquadratic coupling between two order parameters. We discover a new duality relation between the strong coupling and the weak coupling regime for the case of isotropic gradient terms. We analyze the phase diagram depending on the coupling constant and anisotropy of the gradient term, and show that in a certain regime the secondary order parameter becomes activated only in the interfacial region.

Spectral editing of weakly coupled spins using variable flip angles in PRESS constant echo time difference spectroscopy: Application to GABA

NASA Astrophysics Data System (ADS)

Snyder, Jeff; Hanstock, Chris C.; Wilman, Alan H.

2009-10-01

A general in vivo magnetic resonance spectroscopy editing technique is presented to detect weakly coupled spin systems through subtraction, while preserving singlets through addition, and is applied to the specific brain metabolite γ-aminobutyric acid (GABA) at 4.7 T. The new method uses double spin echo localization (PRESS) and is based on a constant echo time difference spectroscopy approach employing subtraction of two asymmetric echo timings, which is normally only applicable to strongly coupled spin systems. By utilizing flip angle reduction of one of the two refocusing pulses in the PRESS sequence, we demonstrate that this difference method may be extended to weakly coupled systems, thereby providing a very simple yet effective editing process. The difference method is first illustrated analytically using a simple two spin weakly coupled spin system. The technique was then demonstrated for the 3.01 ppm resonance of GABA, which is obscured by the strong singlet peak of creatine in vivo. Full numerical simulations, as well as phantom and in vivo experiments were performed. The difference method used two asymmetric PRESS timings with a constant total echo time of 131 ms and a reduced 120° final pulse, providing 25% GABA yield upon subtraction compared to two short echo standard PRESS experiments. Phantom and in vivo results from human brain demonstrate efficacy of this method in agreement with numerical simulations.

Dirac Hamiltonian and Reissner-Nordström metric: Coulomb interaction in curved space-time

NASA Astrophysics Data System (ADS)

Noble, J. H.; Jentschura, U. D.

2016-03-01

We investigate the spin-1 /2 relativistic quantum dynamics in the curved space-time generated by a central massive charged object (black hole). This necessitates a study of the coupling of a Dirac particle to the Reissner-Nordström space-time geometry and the simultaneous covariant coupling to the central electrostatic field. The relativistic Dirac Hamiltonian for the Reissner-Nordström geometry is derived. A Foldy-Wouthuysen transformation reveals the presence of gravitational and electrogravitational spin-orbit coupling terms which generalize the Fokker precession terms found for the Dirac-Schwarzschild Hamiltonian, and other electrogravitational correction terms to the potential proportional to αnG , where α is the fine-structure constant and G is the gravitational coupling constant. The particle-antiparticle symmetry found for the Dirac-Schwarzschild geometry (and for other geometries which do not include electromagnetic interactions) is shown to be explicitly broken due to the electrostatic coupling. The resulting spectrum of radially symmetric, electrostatically bound systems (with gravitational corrections) is evaluated for example cases.

Relativistic coupled-cluster calculations of the 173Yb nuclear quadrupole coupling constant for the YbF molecule

NASA Astrophysics Data System (ADS)

Pašteka, L. F.; Mawhorter, R. J.; Schwerdtfeger, P.

2016-04-01

We report calculations on the q(Yb) electric field gradient (EFG) for the X2Σ+ and A2Π1/2 electronic states of the ytterbium monofluoride (YbF) molecule at the molecular mean-field Dirac-Coulomb-Gaunt as well as scalar-relativistic coupled-cluster levels of theory using large uncontracted basis sets. Vibrational contributions are included in the final results. Our estimated nuclear quadrupole coupling constants of -3386(78) MHz and -2083(153) MHz for the X2Σ+ and A2Π1/2 states of 173YbF are in stark contrast to the only available experimental results (-2050(170) MHz and -1090(160) MHz) respectively, where the only similarity is the difference between the two values. Perturbative triple contributions in the coupled cluster treatment are significant and point towards the necessity to go to higher order in the coupled-cluster treatment in future calculations. We also present density functional calculations which show rather large variations for the Yb EFG with different functionals used; the best result was obtained using the CAM-B3LYP* functional.

Clausius inequality beyond the weak-coupling limit: the quantum Brownian oscillator.

PubMed

Kim, Ilki; Mahler, Günter

2010-01-01

We consider a quantum linear oscillator coupled at an arbitrary strength to a bath at an arbitrary temperature. We find an exact closed expression for the oscillator density operator. This state is noncanonical but can be shown to be equivalent to that of an uncoupled linear oscillator at an effective temperature T*(eff) with an effective mass and an effective spring constant. We derive an effective Clausius inequality deltaQ*(eff)< or =T*(eff)dS , where deltaQ*(eff) is the heat exchanged between the effective (weakly coupled) oscillator and the bath, and S represents a thermal entropy of the effective oscillator, being identical to the von-Neumann entropy of the coupled oscillator. Using this inequality (for a cyclic process in terms of a variation of the coupling strength) we confirm the validity of the second law. For a fixed coupling strength this inequality can also be tested for a process in terms of a variation of either the oscillator mass or its spring constant. Then it is never violated. The properly defined Clausius inequality is thus more robust than assumed previously.

Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating themore » analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.« less

Up, down, and strange nucleon axial form factors from lattice QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, Jeremy; Hasan, Nesreen; Meinel, Stefan

Here, we report a calculation of the nucleon axial form factorsmore » $$G_A^q(Q^2)$$ and $$G_P^q(Q^2)$$ for all three light quark flavors $$q\\in\\{u,d,s\\}$$ in the range $$0\\leq Q^2\\lesssim 1.2\\text{ GeV}^2$$ using lattice QCD. Our work was done using a single ensemble with pion mass 317 MeV and made use of the hierarchical probing technique to efficiently evaluate the required disconnected loops. We perform nonperturbative renormalization of the axial current, including a nonperturbative treatment of the mixing between light and strange currents due to the singlet-nonsinglet difference caused by the axial anomaly. The form factor shapes are fit using the model-independent $z$ expansion. From $$G_A^q(Q^2)$$, we determine the quark contributions to the nucleon spin and axial radii. By extrapolating the isovector $$G_P^{u-d}(Q^2)$$, we obtain the induced pseudoscalar coupling relevant for ordinary muon capture and the pion-nucleon coupling constant. We also found that the disconnected contributions to $$G_P$$ form factors are large, and give an interpretation based on the dominant influence of the pseudoscalar poles in these form factors.« less

Observation of a group of dark rogue waves in a telecommunication optical fiber

NASA Astrophysics Data System (ADS)

Baronio, F.; Frisquet, B.; Chen, S.; Millot, G.; Wabnitz, S.; Kibler, B.

2018-01-01

Over the past decade, the rogue wave debate has stimulated the comparison of predictions and observations among different branches of wave physics, particularly between hydrodynamics and optics, in situations where analogous dynamical behaviors can be identified, thanks to the use of common universal models. Although the scalar nonlinear Schrödinger equation (NLSE) has constantly played a central role for rogue wave investigations, moving beyond the standard NLSE model is relevant and needful for describing more general classes of physical systems and applications. In this direction, the coupled NLSEs are known to play a pivotal role for the understanding of the complex wave dynamics in hydrodynamics and optics. Benefiting from the advanced technology of high-speed telecommunication-grade components, and relying on a careful design of the nonlinear propagation of orthogonally polarized optical pump waves in a randomly birefringent telecom fiber, this work explores, both theoretically and experimentally, the rogue wave dynamics governed by such coupled NLSEs. We report, for the first time, the evidence of a group of three dark rogue waves, the so-called dark three-sister rogue waves, where experiments, numerics, and analytics show a very good consistency.

Up, down, and strange nucleon axial form factors from lattice QCD

DOE PAGES

Green, Jeremy; Hasan, Nesreen; Meinel, Stefan; ...

2017-06-14

Here, we report a calculation of the nucleon axial form factorsmore » $$G_A^q(Q^2)$$ and $$G_P^q(Q^2)$$ for all three light quark flavors $$q\\in\\{u,d,s\\}$$ in the range $$0\\leq Q^2\\lesssim 1.2\\text{ GeV}^2$$ using lattice QCD. Our work was done using a single ensemble with pion mass 317 MeV and made use of the hierarchical probing technique to efficiently evaluate the required disconnected loops. We perform nonperturbative renormalization of the axial current, including a nonperturbative treatment of the mixing between light and strange currents due to the singlet-nonsinglet difference caused by the axial anomaly. The form factor shapes are fit using the model-independent $z$ expansion. From $$G_A^q(Q^2)$$, we determine the quark contributions to the nucleon spin and axial radii. By extrapolating the isovector $$G_P^{u-d}(Q^2)$$, we obtain the induced pseudoscalar coupling relevant for ordinary muon capture and the pion-nucleon coupling constant. We also found that the disconnected contributions to $$G_P$$ form factors are large, and give an interpretation based on the dominant influence of the pseudoscalar poles in these form factors.« less

Quintessential inflation from a variable cosmological constant in a 5D vacuum

NASA Astrophysics Data System (ADS)

Membiela, Agustin; Bellini, Mauricio

2006-10-01

We explore an effective 4D cosmological model for the universe where the variable cosmological constant governs its evolution and the pressure remains negative along all the expansion. This model is introduced from a 5D vacuum state where the (space-like) extra coordinate is considered as noncompact. The expansion is produced by the inflaton field, which is considered as nonminimally coupled to gravity. We conclude from experimental data that the coupling of the inflaton with gravity should be weak, but variable in different epochs of the evolution of the universe.

Connection formulas for thermal density functional theory

DOE PAGES

Pribram-Jones, A.; Burke, K.

2016-05-23

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Giant voltage-induced deformation of a dielectric elastomer under a constant pressure

NASA Astrophysics Data System (ADS)

Godaba, Hareesh; Foo, Choon Chiang; Zhang, Zhi Qian; Khoo, Boo Cheong; Zhu, Jian

2014-09-01

Dielectric elastomer actuators coupled with liquid have recently been developed as soft pumps, soft lenses, Braille displays, etc. In this paper, we investigate the performance of a dielectric elastomer actuator, which is coupled with water. The experiments demonstrate that the membrane of a dielectric elastomer can achieve a giant voltage-induced area strain of 1165%, when subject to a constant pressure. Both theory and experiment show that the pressure plays an important role in determining the electromechanical behaviour. The experiments also suggest that the dielectric elastomer actuators, when coupled with liquid, may suffer mechanical instability and collapse after a large amount of liquid is enclosed by the membrane. This failure mode needs to be taken into account in designing soft actuators.

Unitaxial constant velocity microactuator

DOEpatents

McIntyre, Timothy J.

1994-01-01

A uniaxial drive system or microactuator capable of operating in an ultra-high vacuum environment. The mechanism includes a flexible coupling having a bore therethrough, and two clamp/pusher assemblies mounted in axial ends of the coupling. The clamp/pusher assemblies are energized by voltage-operated piezoelectrics therewithin to operatively engage the shaft and coupling causing the shaft to move along its rotational axis through the bore. The microactuator is capable of repeatably positioning to sub-manometer accuracy while affording a scan range in excess of 5 centimeters. Moreover, the microactuator generates smooth, constant velocity motion profiles while producing a drive thrust of greater than 10 pounds. The system is remotely controlled and piezoelectrically driven, hence minimal thermal loading, vibrational excitation, or outgassing is introduced to the operating environment.

CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.

PubMed

Aguirre-Valderrama, Alonso; Dobado, José A

2008-12-01

Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3J(H,H)) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3J(H,H) values among conformers, according to its Boltzmann populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newman projection for the couplings.

Transient Dynamics of Double Quantum Dots Coupled to Two Reservoirs

NASA Astrophysics Data System (ADS)

Fukadai, Takahisa; Sasamoto, Tomohiro

2018-05-01

We study the time-dependent properties of double quantum dots coupled to two reservoirs using the nonequilibrium Green function method. For an arbitrary time-dependent bias, we derive an expression for the time-dependent electron density of a dot and several currents, including the current between the dots in the wide-band-limit approximation. For the special case of a constant bias, we calculate the electron density and the currents numerically. As a result, we find that these quantities oscillate and that the number of crests in a single period of the current from a dot changes with the bias voltage. We also obtain an analytical expression for the relaxation time, which expresses how fast the system converges to its steady state. From the expression, we find that the relaxation time becomes constant when the coupling strength between the dots is sufficiently large in comparison with the difference of coupling strength between the dots and the reservoirs.

The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2-AuCl

NASA Astrophysics Data System (ADS)

Obenchain, Daniel A.; Frank, Derek S.; Grubbs, G. S.; Pickett, Herbert M.; Novick, Stewart E.

2017-05-01

The pure rotational transitions of H2-AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer equipped with a laser ablation source. The structure was found to be T-shaped, with the H-H bond interacting with the gold atom. Both 35Cl and 37Cl isotopologues have been measured for both ortho and para states of H2. Rotational constants, quartic centrifugal distortion constants, and nuclear quadrupole coupling constants for gold and chlorine have been determined. The use of the nuclear spin-nuclear spin interaction terms Daa, Dbb, and Dcc for H2 were required to fit the ortho state of hydrogen, as well as a nuclear-spin rotation constant Caa. The values of the nuclear quadrupole coupling constant of gold are χa a=-817.9929 (35 ) MHz, χb b=504.0 (27 ) MHz, and χc c=314.0 (27 ) . This is large compared to the eQq of AuCl, 9.63 312(13) MHz, which indicates a strong, covalent interaction between gold and dihydrogen.

Constitutive Modelling of Resins in the Compliance Domain

NASA Astrophysics Data System (ADS)

Klasztorny, M.

2004-07-01

A rheological HWKK/H model for resins is developed taking into consideration the up-to-date analyses of experimental results. Constitutive compliance equations of linear are formulated for this model in the shear/bulk form, which describes, among other things, the first-rank reversible isothermal creep. The shear (distorsional) deformations are simulated with three independent stress history functions of fractional and normal exponential types. The volume deformations are simulated as perfectly elastic. The model is described by two elastic and six viscoelastic constants, namely three long-term creep coefficients and three retardation times. The constitutive compliance equations of viscoealsticity for resins are also formulated in the coupled form. Formulae for converting the constants of shear/bulk (uncoupled) viscoelasticity into the constants of coupled viscoelasticity are given too. An algorithm for identifying the material constants, based on the creep of uniaxially tensioned bar samples, is formulated in a way that gives unique results. The material constants are fiund for Epidian 53 epoxy and Polimal 109 polyester resins. The creep processes, simulated based on the experimental data, are presented graphically for both the resins examined.

Monitoring dediazoniation product formation by high-performance liquid chromatography after derivatization.

PubMed

Bravo-Díaz, Carlos; González-Romero, Elisa

2003-03-14

A derivatization protocol that exploits the rapid reaction between arenediazonium ions and a suitable coupling agent followed by high-performance liquid chromatography analyses of the reaction mixture was employed to determine the product distribution, the rate constants for product formation and the association constant of 4-nitrobenzenediazonium, PNBD, ion with beta-cyclodextrin, beta-CD. The derivatization of PNBD with the coupling agent leads to the formation of a stable azo dye that prevents by-side reactions of PNBD with the solvents of the mobile phase, including water, or the metallic parts of the chromatographic system that would eventually lead to erroneous identification and quantification of dediazoniation products. The results show that in the presence of beta-CD, nitrobenzene is formed at the expense of 4-nitrophenol, which is the major product in its absence. The observed rate constants for the interaction between PNBD and beta-CD increase upon increasing [beta-CD] showing a saturation profile indicative of the formation of an inclusion complex between PNBD and beta-CD. By fitting the experimental data to a simplified Lineaweaver-Burk equation, the corresponding association constant and the maximum acceleration rate of beta-CD towards PNBD were estimated. The protocol is applicable under a variety of experimental conditions provided that the rate of the coupling reaction is much faster than that of dediazoniation.

The effect of interacting dark energy on local measurements of the Hubble constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Odderskov, Io; Baldi, Marco; Amendola, Luca, E-mail: isho07@phys.au.dk, E-mail: marco.baldi5@unibo.it, E-mail: l.amendola@thphys.uni-heidelberg.de

2016-05-01

In the current state of cosmology, where cosmological parameters are being measured to percent accuracy, it is essential to understand all sources of error to high precision. In this paper we present the results of a study of the local variations in the Hubble constant measured at the distance scale of the Coma Cluster, and test the validity of correcting for the peculiar velocities predicted by gravitational instability theory. The study is based on N-body simulations, and includes models featuring a coupling between dark energy and dark matter, as well as two ΛCDM simulations with different values of σ{sub 8}.more » It is found that the variance in the local flows is significantly larger in the coupled models, which increases the uncertainty in the local measurements of the Hubble constant in these scenarios. By comparing the results from the different simulations, it is found that most of the effect is caused by the higher value of σ{sub 8} in the coupled cosmologies, though this cannot account for all of the additional variance. Given the discrepancy between different estimates of the Hubble constant in the universe today, cosmological models causing a greater cosmic variance is something that we should be aware of.« less

Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3

NASA Astrophysics Data System (ADS)

Mondal, Padmabati; Opalka, Daniel; Poluyanov, Leonid V.; Domcke, Wolfgang

2012-02-01

Multiconfiguration ab initio methods have been employed to study the effects of Jahn-Teller (JT) and spin-orbit (SO) coupling in the transition-metal trifluorides TiF3, CrF3, and NiF3, which possess spatially doubly degenerate excited states (ME) of even spin multiplicities (M = 2 or 4). The ground states of TiF3, CrF3, and NiF3 are nondegenerate and exhibit minima of D3h symmetry. Potential-energy surfaces of spatially degenerate excited states have been calculated using the state-averaged complete-active-space self-consistent-field method. SO coupling is described by the matrix elements of the Breit-Pauli operator. Linear and higher order JT coupling constants for the JT-active bending and stretching modes as well as SO-coupling constants have been determined. Vibronic spectra of JT-active excited electronic states have been calculated, using JT Hamiltonians for trigonal systems with inclusion of SO coupling. The effect of higher order (up to sixth order) JT couplings on the vibronic spectra has been investigated for selected electronic states and vibrational modes with particularly strong JT couplings. While the weak SO couplings in TiF3 and CrF3 are almost completely quenched by the strong JT couplings, the stronger SO coupling in NiF3 is only partially quenched by JT coupling.

Singles correlation energy contributions in solids

NASA Astrophysics Data System (ADS)

Klimeš, Jiří; Kaltak, Merzuk; Maggio, Emanuele; Kresse, Georg

2015-09-01

The random phase approximation to the correlation energy often yields highly accurate results for condensed matter systems. However, ways how to improve its accuracy are being sought and here we explore the relevance of singles contributions for prototypical solid state systems. We set out with a derivation of the random phase approximation using the adiabatic connection and fluctuation dissipation theorem, but contrary to the most commonly used derivation, the density is allowed to vary along the coupling constant integral. This yields results closely paralleling standard perturbation theory. We re-derive the standard singles of Görling-Levy perturbation theory [A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994)], highlight the analogy of our expression to the renormalized singles introduced by Ren and coworkers [Phys. Rev. Lett. 106, 153003 (2011)], and introduce a new approximation for the singles using the density matrix in the random phase approximation. We discuss the physical relevance and importance of singles alongside illustrative examples of simple weakly bonded systems, including rare gas solids (Ne, Ar, Xe), ice, adsorption of water on NaCl, and solid benzene. The effect of singles on covalently and metallically bonded systems is also discussed.

Determination of size and sign of hetero-nuclear coupling constants from 2D 19F-13C correlation spectra.

PubMed

Ampt, Kirsten A M; Aspers, Ruud L E G; Dvortsak, Peter; van der Werf, Ramon M; Wijmenga, Sybren S; Jaeger, Martin

2012-02-01

Fluorinated organic compounds have become increasingly important within the polymer and the pharmaceutical industry as well as for clinical applications. For the structural elucidation of such compounds, NMR experiments with fluorine detection are of great value due to the favorable NMR properties of the fluorine nucleus. For the investigation of three fluorinated compounds, triple resonance 2D HSQC and HMBC experiments were adopted to fluorine detection with carbon and/or proton decoupling to yield F-C, F-C{H}, F-C{C(acq)} and F-C{H,C(acq)} variants. Analysis of E.COSY type cross-peak patterns in the F-C correlation spectra led, apart from the chemical shift assignments, to determination of size and signs of the J(CH), J(CF), and J(HF) coupling constants. In addition, the fully coupled F-C HMQC spectrum of steroid 1 was interpreted in terms of E.COSY type patterns. This example shows how coupling constants due to different nuclei can be determined together with their relative signs from a single spectrum. The analysis of cross-peak patterns, as presented here, not only provides relatively straightforward routes to the determination of size and sign of hetero-nuclear J-couplings in fluorinated compounds, it also provides new and easy ways for the determination of residual dipolar couplings and thus for structure elucidation. The examples and results presented in this study may contribute to a better interpretation and understanding of various F-C correlation experiments and thereby stimulate their utilization. Copyright © 2011 Elsevier Inc. All rights reserved.

Scalar field coupling to Einstein tensor in regular black hole spacetime

NASA Astrophysics Data System (ADS)

Zhang, Chi; Wu, Chen

2018-02-01

In this paper, we study the perturbation property of a scalar field coupling to Einstein's tensor in the background of the regular black hole spacetimes. Our calculations show that the the coupling constant η imprints in the wave equation of a scalar perturbation. We calculated the quasinormal modes of scalar field coupling to Einstein's tensor in the regular black hole spacetimes by the 3rd order WKB method.

MULTIPLE DIFFERENTIAL ROTARY MECHANICAL DRIVE

DOEpatents

Smits, R.G.

1964-01-28

This patent relates to a mechanism suitable for such applications as driving two spaced-apart spools which carry a roll film strip under conditions where the film movement must be rapidly started, stopped, and reversed while maintaining a constant tension on the film. The basic drive is provided by a variable speed, reversible rnotor coupled to both spools through a first differential mechanism and driving both spools in the same direction. A second motor, providing a constant torque, is connected to the two spools through a second differential mechanism and is coupled to impart torque to one spool in a first direction anid to the other spool in the reverse direction thus applying a constant tension to the film passing over the two spools irrespective of the speed or direction of rotation thereof. (AEC)

Small dark energy and stable vacuum from Dilaton-Gauss-Bonnet coupling in TMT

NASA Astrophysics Data System (ADS)

Guendelman, Eduardo I.; Nishino, Hitoshi; Rajpoot, Subhash

2017-04-01

In two measures theories (TMT), in addition to the Riemannian measure of integration, being the square root of the determinant of the metric, we introduce a metric-independent density Φ in four dimensions defined in terms of scalars \\varphi _a by Φ =\\varepsilon ^{μ ν ρ σ } \\varepsilon _{abcd} (partial _{μ }\\varphi _a)(partial _{ν }\\varphi _b) (partial _{ρ }\\varphi _c) (partial _{σ }\\varphi _d). With the help of a dilaton field φ we construct theories that are globally scale invariant. In particular, by introducing couplings of the dilaton φ to the Gauss-Bonnet (GB) topological density {√{-g}} φ ( R_{μ ν ρ σ }^2 - 4 R_{μ ν }^2 + R^2 ) we obtain a theory that is scale invariant up to a total divergence. Integration of the \\varphi _a field equation leads to an integration constant that breaks the global scale symmetry. We discuss the stabilizing effects of the coupling of the dilaton to the GB-topological density on the vacua with a very small cosmological constant and the resolution of the `TMT Vacuum-Manifold Problem' which exists in the zero cosmological-constant vacuum limit. This problem generically arises from an effective potential that is a perfect square, and it gives rise to a vacuum manifold instead of a unique vacuum solution in the presence of many different scalars, like the dilaton, the Higgs, etc. In the non-zero cosmological-constant case this problem disappears. Furthermore, the GB coupling to the dilaton eliminates flat directions in the effective potential, and it totally lifts the vacuum-manifold degeneracy.

Charged rotating black holes in Einstein-Maxwell-Chern-Simons theory with a negative cosmological constant

NASA Astrophysics Data System (ADS)

Blázquez-Salcedo, Jose Luis; Kunz, Jutta; Navarro-Lérida, Francisco; Radu, Eugen

2017-03-01

We consider rotating black hole solutions in five-dimensional Einstein-Maxwell-Chern-Simons theory with a negative cosmological constant and a generic value of the Chern-Simons coupling constant λ . Using both analytical and numerical techniques, we focus on cohomogeneity-1 configurations, with two equal-magnitude angular momenta, which approach at infinity a globally anti-de Sitter background. We find that the generic solutions share a number of basic properties with the known Cvetič, Lü, and Pope black holes which have λ =1 . New features occur as well; for example, when the Chern-Simons coupling constant exceeds a critical value, the solutions are no longer uniquely determined by their global charges. Moreover, the black holes possess radial excitations which can be labelled by the node number of the magnetic gauge potential function. Solutions with small values of λ possess other distinct features. For instance, the extremal black holes there form two disconnected branches, while not all near-horizon solutions are associated with global solutions.

Numerical simulation of an oxygen-fed wire-to-cylinder negative corona discharge in the glow regime

NASA Astrophysics Data System (ADS)

Yanallah, K.; Pontiga, F.; Castellanos, A.

2011-02-01

Negative glow corona discharge in flowing oxygen has been numerically simulated for a wire-to-cylinder electrode geometry. The corona discharge is modelled using a fluid approximation. The radial and axial distributions of charged and neutral species are obtained by solving the corresponding continuity equations, which include the relevant plasma-chemical kinetics. Continuity equations are coupled with Poisson's equation and the energy conservation equation, since the reaction rate constants may depend on the electric field and temperature. The experimental values of the current-voltage characteristic are used as input data into the numerical calculations. The role played by different reactions and chemical species is analysed, and the effect of electrical and geometrical parameters on ozone generation is investigated. The reliability of the numerical model is verified by the reasonable agreement between the numerical predictions of ozone concentration and the experimental measurements.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass

NASA Astrophysics Data System (ADS)

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-01

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.

PubMed

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-26

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant C(Q) is proportional to |V(zz)| and the asymmetry parameter η(Q) that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Rigidly rotating zero-angular-momentum observer surfaces in the Kerr spacetime

NASA Astrophysics Data System (ADS)

Frolov, Andrei V.; Frolov, Valeri P.

2014-12-01

A stationary observer in the Kerr spacetime has zero angular momentum if their angular velocity ω has a particular value, which depends on the position of the observer. Worldlines of such zero-angular-momentum observers (ZAMOs) with the same value of the angular velocity ω form a three-dimensional surface, which has the property that the Killing vectors generating time translation and rotation are tangent to it. We call such a surface a rigidly rotating ZAMO surface. This definition allows for a natural generalization to the surfaces inside the black hole, where ZAMO trajectories formally become spacelike. A general property of such a surface is that there exist linear combinations of the Killing vectors with constant coefficients which make them orthogonal on it. In this paper we discuss properties of the rigidly rotating ZAMO surfaces both outside and inside the black hole and the relevance of these objects to a couple of interesting physical problems.

On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane:  Deviation from a Karplus-like Shape.

PubMed

Provasi, Patricio F; Sauer, Stephan P A

2006-07-01

The angular dependence of the vicinal fluorine-fluorine coupling constant, (3)JFF, for 1,2-difluoroethane has been investigated with several polarization propagator methods. (3)JFF and its four Ramsey contributions were calculated using the random phase approximation (RPA), its multiconfigurational generalization, and both second-order polarization propagator approximations (SOPPA and SOPPA(CCSD)), using locally dense basis sets. The geometries were optimized for each dihedral angle at the level of density functional theory using the B3LYP functional and fourth-order Møller-Plesset perturbation theory. The resulting coupling constant curves were fitted to a cosine series with 8 coefficients. Our results are compared with those obtained previously and values estimated from experiment. It is found that the inclusion of electron correlation in the calculation of (3)JFF reduces the absolute values. This is mainly due to changes in the FC contribution, which for dihedral angles around the trans conformation even changes its sign. This sign change is responsible for the breakdown of the Karplus-like curve.

Non-steady state mass action dynamics without rate constants: dynamics of coupled reactions using chemical potentials

NASA Astrophysics Data System (ADS)

Cannon, William R.; Baker, Scott E.

2017-10-01

Comprehensive and predictive simulation of coupled reaction networks has long been a goal of biology and other fields. Currently, metabolic network models that utilize enzyme mass action kinetics have predictive power but are limited in scope and application by the fact that the determination of enzyme rate constants is laborious and low throughput. We present a statistical thermodynamic formulation of the law of mass action for coupled reactions at both steady states and non-stationary states. The formulation uses chemical potentials instead of rate constants. When used to model deterministic systems, the method corresponds to a rescaling of the time dependent reactions in such a way that steady states can be reached on the same time scale but with significantly fewer computational steps. The relationships between reaction affinities, free energy changes and generalized detailed balance are central to the discussion. The significance for applications in systems biology are discussed as is the concept and assumption of maximum entropy production rate as a biological principle that links thermodynamics to natural selection.

Measurement of the inclusive 3-jet production differential cross section in proton-proton collisions at 7 TeV and determination of the strong coupling constant in the TeV range.

PubMed

Khachatryan, V; Sirunyan, A M; Tumasyan, A; Adam, W; Bergauer, T; Dragicevic, M; Erö, J; Fabjan, C; Friedl, M; Frühwirth, R; Ghete, V M; Hartl, C; Hörmann, N; Hrubec, J; Jeitler, M; Kiesenhofer, W; Knünz, V; Krammer, M; Krätschmer, I; Liko, D; Mikulec, I; Rabady, D; Rahbaran, B; Rohringer, H; Schöfbeck, R; Strauss, J; Taurok, A; Treberer-Treberspurg, W; Waltenberger, W; Wulz, C-E; Mossolov, V; Shumeiko, N; Suarez Gonzalez, J; Alderweireldt, S; Bansal, M; Bansal, S; Cornelis, T; De Wolf, E A; Janssen, X; Knutsson, A; Luyckx, S; Ochesanu, S; Rougny, R; Van De Klundert, M; Van Haevermaet, H; Van Mechelen, P; Van Remortel, N; Van Spilbeeck, A; Blekman, F; Blyweert, S; D'Hondt, J; Daci, N; Heracleous, N; Keaveney, J; Lowette, S; Maes, M; Olbrechts, A; Python, Q; Strom, D; Tavernier, S; Van Doninck, W; Van Mulders, P; Van Onsem, G P; Villella, I; Caillol, C; Clerbaux, B; De Lentdecker, G; Dobur, D; Favart, L; Gay, A P R; Grebenyuk, A; Léonard, A; Mohammadi, A; Perniè, L; Reis, T; Seva, T; Thomas, L; Vander Velde, C; Vanlaer, P; Wang, J; Zenoni, F; Adler, V; Beernaert, K; Benucci, L; Cimmino, A; Costantini, S; Crucy, S; Dildick, S; Fagot, A; Garcia, G; Mccartin, J; Ocampo Rios, A A; Ryckbosch, D; Salva Diblen, S; Sigamani, M; Strobbe, N; Thyssen, F; Tytgat, M; Yazgan, E; Zaganidis, N; Basegmez, S; Beluffi, C; Bruno, G; Castello, R; Caudron, A; Ceard, L; Da Silveira, G G; Delaere, C; du Pree, T; Favart, D; Forthomme, L; Giammanco, A; Hollar, J; Jafari, A; Jez, P; Komm, M; Lemaitre, V; Nuttens, C; Pagano, D; Perrini, L; Pin, A; Piotrzkowski, K; Popov, A; Quertenmont, L; Selvaggi, M; Vidal Marono, M; Vizan Garcia, J M; Beliy, N; Caebergs, T; Daubie, E; Hammad, G H; Júnior, W L Aldá; Alves, G A; Brito, L; Correa Martins Junior, M; Martins, T Dos Reis; Mora Herrera, C; Pol, M E; Carvalho, W; Chinellato, J; Custódio, A; Da Costa, E M; De Jesus Damiao, D; De Oliveira Martins, C; Fonseca De Souza, S; Malbouisson, H; Matos Figueiredo, D; Mundim, L; Nogima, H; Prado Da Silva, W L; Santaolalla, J; Santoro, A; Sznajder, A; Tonelli Manganote, E J; Vilela Pereira, A; Bernardes, C A; Dogra, S; Fernandez Perez Tomei, T R; Gregores, E M; Mercadante, P G; Novaes, S F; Padula, Sandra S; Aleksandrov, A; Genchev, V; Iaydjiev, P; Marinov, A; Piperov, S; Rodozov, M; Stoykova, S; Sultanov, G; Tcholakov, V; Vutova, M; Dimitrov, A; Glushkov, I; Hadjiiska, R; Kozhuharov, V; Litov, L; Pavlov, B; Petkov, P; Bian, J G; Chen, G M; Chen, H S; Chen, M; Du, R; Jiang, C H; Plestina, R; Romeo, F; Tao, J; Wang, Z; Asawatangtrakuldee, C; Ban, Y; Li, Q; Liu, S; Mao, Y; Qian, S J; Wang, D; Zou, W; Avila, C; Chaparro Sierra, L F; Florez, C; Gomez, J P; Gomez Moreno, B; Sanabria, J C; Godinovic, N; Lelas, D; Polic, D; Puljak, I; Antunovic, Z; Kovac, M; Brigljevic, V; Kadija, K; Luetic, J; Mekterovic, D; Sudic, L; Attikis, A; Mavromanolakis, G; Mousa, J; Nicolaou, C; Ptochos, F; Razis, P A; Bodlak, M; Finger, M; Finger, M; Assran, Y; Ellithi Kamel, A; Mahmoud, M A; Radi, A; Kadastik, M; Murumaa, M; Raidal, M; Tiko, A; Eerola, P; Fedi, G; Voutilainen, M; Härkönen, J; Karimäki, V; Kinnunen, R; Kortelainen, M J; Lampén, T; Lassila-Perini, K; Lehti, S; Lindén, T; Luukka, P; Mäenpää, T; Peltola, T; Tuominen, E; Tuominiemi, J; Tuovinen, E; Wendland, L; Talvitie, J; Tuuva, T; Besancon, M; Couderc, F; Dejardin, M; Denegri, D; Fabbro, B; Faure, J L; Favaro, C; Ferri, F; Ganjour, S; Givernaud, A; Gras, P; Hamel de Monchenault, G; Jarry, P; Locci, E; Malcles, J; Rander, J; Rosowsky, A; Titov, M; Baffioni, S; Beaudette, F; Busson, P; Charlot, C; Dahms, T; Dalchenko, M; Dobrzynski, L; Filipovic, N; Florent, A; Granier de Cassagnac, R; Mastrolorenzo, L; Miné, P; Mironov, C; Naranjo, I N; Nguyen, M; Ochando, C; Paganini, P; Regnard, S; Salerno, R; Sauvan, J B; Sirois, Y; Veelken, C; Yilmaz, Y; Zabi, A; Agram, J-L; Andrea, J; Aubin, A; Bloch, D; Brom, J-M; Chabert, E C; Collard, C; Conte, E; Fontaine, J-C; Gelé, D; Goerlach, U; Goetzmann, C; Le Bihan, A-C; Van Hove, P; Gadrat, S; Beauceron, S; Beaupere, N; Boudoul, G; Bouvier, E; Brochet, S; Carrillo Montoya, C A; Chasserat, J; Chierici, R; Contardo, D; Depasse, P; El Mamouni, H; Fan, J; Fay, J; Gascon, S; Gouzevitch, M; Ille, B; Kurca, T; Lethuillier, M; Mirabito, L; Perries, S; Ruiz Alvarez, J D; Sabes, D; Sgandurra, L; Sordini, V; Vander Donckt, M; Verdier, P; Viret, S; Xiao, H; Bagaturia, I; Autermann, C; Beranek, S; Bontenackels, M; Edelhoff, M; Feld, L; Hindrichs, O; Klein, K; Ostapchuk, A; Perieanu, A; Raupach, F; Sammet, J; Schael, S; Weber, H; Wittmer, B; Zhukov, V; Ata, M; Brodski, M; Dietz-Laursonn, E; Duchardt, D; Erdmann, M; Fischer, R; Güth, A; Hebbeker, T; Heidemann, C; Hoepfner, K; Klingebiel, D; Knutzen, S; Kreuzer, P; Merschmeyer, M; Meyer, A; Millet, P; Olschewski, M; Padeken, K; Papacz, P; Reithler, H; Schmitz, S A; Sonnenschein, L; Teyssier, D; Thüer, S; Weber, M; Cherepanov, V; Erdogan, Y; Flügge, G; Geenen, H; Geisler, M; Haj Ahmad, W; Heister, A; Hoehle, F; Kargoll, B; Kress, T; Kuessel, Y; Künsken, A; Lingemann, J; Nowack, A; Nugent, I M; Perchalla, L; Pooth, O; Stahl, A; Asin, I; Bartosik, N; Behr, J; Behrenhoff, W; Behrens, U; Bell, A J; Bergholz, M; Bethani, A; Borras, K; Burgmeier, A; Cakir, A; Calligaris, L; Campbell, A; Choudhury, S; Costanza, F; Diez Pardos, C; Dooling, S; Dorland, T; Eckerlin, G; Eckstein, D; Eichhorn, T; Flucke, G; Garcia, J Garay; Geiser, A; Gunnellini, P; Hauk, J; Hempel, M; Horton, D; Jung, H; Kalogeropoulos, A; Kasemann, M; Katsas, P; Kieseler, J; Kleinwort, C; Krücker, D; Lange, W; Leonard, J; Lipka, K; Lobanov, A; Lohmann, W; Lutz, B; Mankel, R; Marfin, I; Melzer-Pellmann, I-A; Meyer, A B; Mittag, G; Mnich, J; Mussgiller, A; Naumann-Emme, S; Nayak, A; Novgorodova, O; Ntomari, E; Perrey, H; Pitzl, D; Placakyte, R; Raspereza, A; Ribeiro Cipriano, P M; Roland, B; Ron, E; Sahin, M Ö; Salfeld-Nebgen, J; Saxena, P; Schmidt, R; Schoerner-Sadenius, T; Schröder, M; Seitz, C; Spannagel, S; Vargas Trevino, A D R; Walsh, R; Wissing, C; Aldaya Martin, M; Blobel, V; Centis Vignali, M; Draeger, A R; Erfle, J; Garutti, E; Goebel, K; Görner, M; Haller, J; Hoffmann, M; Höing, R S; Kirschenmann, H; Klanner, R; Kogler, R; Lange, J; Lapsien, T; Lenz, T; Marchesini, I; Ott, J; Peiffer, T; Pietsch, N; Poehlsen, J; Poehlsen, T; Rathjens, D; Sander, C; Schettler, H; Schleper, P; Schlieckau, E; Schmidt, A; Seidel, M; Sola, V; Stadie, H; Steinbrück, G; Troendle, D; Usai, E; Vanelderen, L; Vanhoefer, A; Barth, C; Baus, C; Berger, J; Böser, C; Butz, E; Chwalek, T; De Boer, W; Descroix, A; Dierlamm, A; Feindt, M; Frensch, F; Giffels, M; Hartmann, F; Hauth, T; Husemann, U; Katkov, I; Kornmayer, A; Kuznetsova, E; Lobelle Pardo, P; Mozer, M U; Müller, Th; Nürnberg, A; Quast, G; Rabbertz, K; Ratnikov, F; Röcker, S; Sieber, G; Simonis, H J; Stober, F M; Ulrich, R; Wagner-Kuhr, J; Wayand, S; Weiler, T; Wolf, R; Anagnostou, G; Daskalakis, G; Geralis, T; Giakoumopoulou, V A; Kyriakis, A; Loukas, D; Markou, A; Markou, C; Psallidas, A; Topsis-Giotis, I; Agapitos, A; Kesisoglou, S; Panagiotou, A; Saoulidou, N; Stiliaris, E; Aslanoglou, X; Evangelou, I; Flouris, G; Foudas, C; Kokkas, P; Manthos, N; Papadopoulos, I; Paradas, E; Bencze, G; Hajdu, C; Hidas, P; Horvath, D; Sikler, F; Veszpremi, V; Vesztergombi, G; Zsigmond, A J; Beni, N; Czellar, S; Karancsi, J; Molnar, J; Palinkas, J; Szillasi, Z; Raics, P; Trocsanyi, Z L; Ujvari, B; Swain, S K; Beri, S B; Bhatnagar, V; Gupta, R; Bhawandeep, U; Kalsi, A K; Kaur, M; Kumar, R; Mittal, M; Nishu, N; Singh, J B; Kumar, Ashok; Kumar, Arun; Ahuja, S; Bhardwaj, A; Choudhary, B C; Kumar, A; Malhotra, S; Naimuddin, M; Ranjan, K; Sharma, V; Banerjee, S; Bhattacharya, S; Chatterjee, K; Dutta, S; Gomber, B; Jain, Sa; Jain, Sh; Khurana, R; Modak, A; Mukherjee, S; Roy, D; Sarkar, S; Sharan, M; Abdulsalam, A; Dutta, D; Kailas, S; Kumar, V; Mohanty, A K; Pant, L M; Shukla, P; Topkar, A; Aziz, T; Banerjee, S; Bhowmik, S; Chatterjee, R M; Dewanjee, R K; Dugad, S; Ganguly, S; Ghosh, S; Guchait, M; Gurtu, A; Kole, G; Kumar, S; Maity, M; Majumder, G; Mazumdar, K; Mohanty, G B; Parida, B; Sudhakar, K; Wickramage, N; Bakhshiansohi, H; Behnamian, H; Etesami, S M; Fahim, A; Goldouzian, R; Khakzad, M; Mohammadi Najafabadi, M; Naseri, M; Paktinat Mehdiabadi, S; Rezaei Hosseinabadi, F; Safarzadeh, B; Zeinali, M; Felcini, M; Grunewald, M; Abbrescia, M; Barbone, L; Calabria, C; Chhibra, S S; Colaleo, A; Creanza, D; De Filippis, N; De Palma, M; Fiore, L; Iaselli, G; Maggi, G; Maggi, M; My, S; Nuzzo, S; Pompili, A; Pugliese, G; Radogna, R; Selvaggi, G; Silvestris, L; Venditti, R; Zito, G; Abbiendi, G; Benvenuti, A C; Bonacorsi, D; Braibant-Giacomelli, S; Brigliadori, L; Campanini, R; Capiluppi, P; Castro, A; Cavallo, F R; Codispoti, G; Cuffiani, M; Dallavalle, G M; Fabbri, F; Fanfani, A; Fasanella, D; Giacomelli, P; Grandi, C; Guiducci, L; Marcellini, S; Masetti, G; Montanari, A; Navarria, F L; Perrotta, A; Rossi, A M; Primavera, F; Rovelli, T; Siroli, G P; Tosi, N; Travaglini, R; Albergo, S; Cappello, G; Chiorboli, M; Costa, S; Giordano, F; Potenza, R; Tricomi, A; Tuve, C; Barbagli, G; Ciulli, V; Civinini, C; D'Alessandro, R; Focardi, E; Gallo, E; Gonzi, S; Gori, V; Lenzi, P; Meschini, M; Paoletti, S; Sguazzoni, G; Tropiano, A; Benussi, L; Bianco, S; Fabbri, F; Piccolo, D; Ferretti, R; Ferro, F; Lo Vetere, M; Robutti, E; Tosi, S; Dinardo, M E; Fiorendi, S; Gennai, S; Gerosa, R; Ghezzi, A; Govoni, P; Lucchini, M T; Malvezzi, S; Manzoni, R A; Martelli, A; Marzocchi, B; Menasce, D; Moroni, L; Paganoni, M; Pedrini, D; Ragazzi, S; Redaelli, N; Tabarelli de Fatis, T; Buontempo, S; Cavallo, N; Di Guida, S; Fabozzi, F; Iorio, A O M; Lista, L; Meola, S; Merola, M; Paolucci, P; Azzi, P; Bacchetta, N; Bisello, D; Branca, A; Carlin, R; Checchia, P; Dall'Osso, M; Dorigo, T; Galanti, M; Gasparini, F; Gasparini, U; Giubilato, P; Gozzelino, A; Kanishchev, K; Lacaprara, S; Margoni, M; Meneguzzo, A T; Pazzini, J; Pozzobon, N; Ronchese, P; Simonetto, F; Torassa, E; Tosi, M; Vanini, S; Ventura, S; Zotto, P; Zucchetta, A; Gabusi, M; Ratti, S P; Re, V; Riccardi, C; Salvini, P; Vitulo, P; Biasini, M; Bilei, G M; Ciangottini, D; Fanò, L; Lariccia, P; Mantovani, G; Menichelli, M; Saha, A; Santocchia, A; Spiezia, A; Androsov, K; Azzurri, P; Bagliesi, G; Bernardini, J; Boccali, T; Broccolo, G; Castaldi, R; Ciocci, M A; Dell'Orso, R; Donato, S; Fedi, G; Fiori, F; Foà, L; Giassi, A; Grippo, M T; Ligabue, F; Lomtadze, T; Martini, L; Messineo, A; Moon, C S; Palla, F; Rizzi, A; Savoy-Navarro, A; Serban, A T; Spagnolo, P; Squillacioti, P; Tenchini, R; Tonelli, G; Venturi, A; Verdini, P G; Vernieri, C; Barone, L; Cavallari, F; D'imperio, G; Del Re, D; Diemoz, M; Grassi, M; Jorda, C; Longo, E; Margaroli, F; Meridiani, P; Micheli, F; Nourbakhsh, S; Organtini, G; Paramatti, R; Rahatlou, S; Rovelli, C; Santanastasio, F; Soffi, L; Traczyk, P; Amapane, N; Arcidiacono, R; Argiro, S; Arneodo, M; Bellan, R; Biino, C; Cartiglia, N; Casasso, S; Costa, M; Degano, A; Demaria, N; Finco, L; Mariotti, C; Maselli, S; Migliore, E; Monaco, V; Musich, M; Obertino, M M; Ortona, G; Pacher, L; Pastrone, N; Pelliccioni, M; Pinna Angioni, G L; Potenza, A; Romero, A; Ruspa, M; Sacchi, R; Solano, A; Staiano, A; Tamponi, U; Belforte, S; Candelise, V; Casarsa, M; Cossutti, F; Della Ricca, G; Gobbo, B; La Licata, C; Marone, M; Schizzi, A; Umer, T; Zanetti, A; Chang, S; Kropivnitskaya, T A; Nam, S K; Kim, D H; Kim, G N; Kim, M S; Kim, M S; Kong, D J; Lee, S; Oh, Y D; Park, H; Sakharov, A; Son, D C; Kim, T J; Kim, J Y; Song, S; Choi, S; Gyun, D; Hong, B; Jo, M; Kim, H; Kim, Y; Lee, B; Lee, K S; Park, S K; Roh, Y; Choi, M; Kim, J H; Park, I C; Ryu, G; Ryu, M S; Choi, Y; Choi, Y K; Goh, J; Kim, D; Kwon, E; Lee, J; Seo, H; Yu, I; Juodagalvis, A; Komaragiri, J R; Md Ali, M A B; Castilla-Valdez, H; De La Cruz-Burelo, E; Heredia-de La Cruz, I; Hernandez-Almada, A; Lopez-Fernandez, R; Sanchez-Hernandez, A; Carrillo Moreno, S; Vazquez Valencia, F; Pedraza, I; Salazar Ibarguen, H A; Casimiro Linares, E; Morelos Pineda, A; Krofcheck, D; Butler, P H; Reucroft, S; Ahmad, A; Ahmad, M; Hassan, Q; Hoorani, H R; Khalid, S; Khan, W A; Khurshid, T; Shah, M A; Shoaib, M; Bialkowska, H; Bluj, M; Boimska, B; Frueboes, T; Górski, M; Kazana, M; Nawrocki, K; Romanowska-Rybinska, K; Szleper, M; Zalewski, P; Brona, G; Bunkowski, K; Cwiok, M; Dominik, W; Doroba, K; Kalinowski, A; Konecki, M; Krolikowski, J; Misiura, M; Olszewski, M; Wolszczak, W; Bargassa, P; Da Cruz E Silva, C Beir Ao; Faccioli, P; Parracho, P G Ferreira; Gallinaro, M; Lloret Iglesias, L; Nguyen, F; Rodrigues Antunes, J; Seixas, J; Varela, J; Vischia, P; Afanasiev, S; Bunin, P; Gavrilenko, M; Golutvin, I; Gorbunov, I; Kamenev, A; Karjavin, V; Konoplyanikov, V; Lanev, A; Malakhov, A; Matveev, V; Moisenz, P; Palichik, V; Perelygin, V; Shmatov, S; Skatchkov, N; Smirnov, V; Zarubin, A; Golovtsov, V; Ivanov, Y; Kim, V; Levchenko, P; Murzin, V; Oreshkin, V; Smirnov, I; Sulimov, V; Uvarov, L; Vavilov, S; Vorobyev, A; Vorobyev, An; Andreev, Yu; Dermenev, A; Gninenko, S; Golubev, N; Kirsanov, M; Krasnikov, N; Pashenkov, A; Tlisov, D; Toropin, A; Epshteyn, V; Gavrilov, V; Lychkovskaya, N; Popov, V; Safronov, G; Semenov, S; Spiridonov, A; Stolin, V; Vlasov, E; Zhokin, A; Andreev, V; Azarkin, M; Dremin, I; Kirakosyan, M; Leonidov, A; Mesyats, G; Rusakov, S V; Vinogradov, A; Belyaev, A; Boos, E; Dubinin, M; Dudko, L; Ershov, A; Gribushin, A; Klyukhin, V; Kodolova, O; Lokhtin, I; Obraztsov, S; Petrushanko, S; Savrin, V; Snigirev, A; Azhgirey, I; Bayshev, I; Bitioukov, S; Kachanov, V; Kalinin, A; Konstantinov, D; Krychkine, V; Petrov, V; Ryutin, R; Sobol, A; Tourtchanovitch, L; Troshin, S; Tyurin, N; Uzunian, A; Volkov, A; Adzic, P; Ekmedzic, M; Milosevic, J; Rekovic, V; Alcaraz Maestre, J; Battilana, C; Calvo, E; Cerrada, M; Chamizo Llatas, M; Colino, N; De La Cruz, B; Delgado Peris, A; Domínguez Vázquez, D; Escalante Del Valle, A; Fernandez Bedoya, C; Ramos, J P Fernández; Flix, J; Fouz, M C; Garcia-Abia, P; Gonzalez Lopez, O; Goy Lopez, S; Hernandez, J M; Josa, M I; Navarro De Martino, E; Yzquierdo, A Pérez-Calero; Puerta Pelayo, J; Quintario Olmeda, A; Redondo, I; Romero, L; Soares, M S; Albajar, C; de Trocóniz, J F; Missiroli, M; Moran, D; Brun, H; Cuevas, J; Fernandez Menendez, J; Folgueras, S; Gonzalez Caballero, I; Brochero Cifuentes, J A; Cabrillo, I J; Calderon, A; Duarte Campderros, J; Fernandez, M; Gomez, G; Graziano, A; Lopez Virto, A; Marco, J; Marco, R; Martinez Rivero, C; Matorras, F; Munoz Sanchez, F J; Piedra Gomez, J; Rodrigo, T; Rodríguez-Marrero, A Y; Ruiz-Jimeno, A; Scodellaro, L; Vila, I; Vilar Cortabitarte, R; Abbaneo, D; Auffray, E; Auzinger, G; Bachtis, M; Baillon, P; Ball, A H; Barney, D; Benaglia, A; Bendavid, J; Benhabib, L; Benitez, J F; Bernet, C; Bianchi, G; Bloch, P; Bocci, A; Bonato, A; Bondu, O; Botta, C; Breuker, H; Camporesi, T; Cerminara, G; Colafranceschi, S; D'Alfonso, M; d'Enterria, D; Dabrowski, A; David, A; De Guio, F; De Roeck, A; De Visscher, S; Di Marco, E; Dobson, M; Dordevic, M; Dorney, B; Dupont-Sagorin, N; Elliott-Peisert, A; Eugster, J; Franzoni, G; Funk, W; Gigi, D; Gill, K; Giordano, D; Girone, M; Glege, F; Guida, R; Gundacker, S; Guthoff, M; Hammer, J; Hansen, M; Harris, P; Hegeman, J; Innocente, V; Janot, P; Kousouris, K; Krajczar, K; Lecoq, P; Lourenço, C; Magini, N; Malgeri, L; Mannelli, M; Marrouche, J; Masetti, L; Meijers, F; Mersi, S; Meschi, E; Moortgat, F; Morovic, S; Mulders, M; Musella, P; Orsini, L; Pape, L; Perez, E; Perrozzi, L; Petrilli, A; Petrucciani, G; Pfeiffer, A; Pierini, M; Pimiä, M; Piparo, D; Plagge, M; Racz, A; Rolandi, G; Rovere, M; Sakulin, H; Schäfer, C; Schwick, C; Sharma, A; Siegrist, P; Silva, P; Simon, M; Sphicas, P; Spiga, D; Steggemann, J; Stieger, B; Stoye, M; Takahashi, Y; Treille, D; Tsirou, A; Veres, G I; Wardle, N; Wöhri, H K; Wollny, H; Zeuner, W D; Bertl, W; Deiters, K; Erdmann, W; Horisberger, R; Ingram, Q; Kaestli, H C; Kotlinski, D; Langenegger, U; Renker, D; Rohe, T; Bachmair, F; Bäni, L; Bianchini, L; Buchmann, M A; Casal, B; Chanon, N; Dissertori, G; Dittmar, M; Donegà, M; Dünser, M; Eller, P; Grab, C; Hits, D; Hoss, J; Lustermann, W; Mangano, B; Marini, A C; Martinez Ruiz Del Arbol, P; Masciovecchio, M; Meister, D; Mohr, N; Nägeli, C; Nessi-Tedaldi, F; Pandolfi, F; Pauss, F; Peruzzi, M; Quittnat, M; Rebane, L; Rossini, M; Starodumov, A; Takahashi, M; Theofilatos, K; Wallny, R; Weber, H A; Amsler, C; Canelli, M F; Chiochia, V; De Cosa, A; Hinzmann, A; Hreus, T; Kilminster, B; Lange, C; Millan Mejias, B; Ngadiuba, J; Robmann, P; Ronga, F J; Taroni, S; Verzetti, M; Yang, Y; Cardaci, M; Chen, K H; Ferro, C; Kuo, C M; Lin, W; Lu, Y J; Volpe, R; Yu, S S; Chang, P; Chang, Y H; Chang, Y W; Chao, Y; Chen, K F; Chen, P H; Dietz, C; Grundler, U; Hou, W-S; Kao, K Y; Lei, Y J; Liu, Y F; Lu, R-S; Majumder, D; Petrakou, E; Tzeng, Y M; Wilken, R; Asavapibhop, B; Singh, G; Srimanobhas, N; Suwonjandee, N; Adiguzel, A; Bakirci, M N; Cerci, S; Dozen, C; Dumanoglu, I; Eskut, E; Girgis, S; Gokbulut, G; Gurpinar, E; Hos, I; Kangal, E E; Kayis Topaksu, A; Onengut, G; Ozdemir, K; Ozturk, S; Polatoz, A; Sunar Cerci, D; Tali, B; Topakli, H; Vergili, M; Akin, I V; Bilin, B; Bilmis, S; Gamsizkan, H; Isildak, B; Karapinar, G; Ocalan, K; Sekmen, S; Surat, U E; Yalvac, M; Zeyrek, M; Gülmez, E; Isildak, B; Kaya, M; Kaya, O; Cankocak, K; Vardarlı, F I; Levchuk, L; Sorokin, P; Brooke, J J; Clement, E; Cussans, D; Flacher, H; Goldstein, J; Grimes, M; Heath, G P; Heath, H F; Jacob, J; Kreczko, L; Lucas, C; Meng, Z; Newbold, D M; Paramesvaran, S; Poll, A; Senkin, S; Smith, V J; Williams, T; Bell, K W; Belyaev, A; Brew, C; Brown, R M; Cockerill, D J A; Coughlan, J A; Harder, K; Harper, S; Olaiya, E; Petyt, D; Shepherd-Themistocleous, C H; Thea, A; Tomalin, I R; Womersley, W J; Worm, S D; Baber, M; Bainbridge, R; Buchmuller, O; Burton, D; Colling, D; Cripps, N; Cutajar, M; Dauncey, P; Davies, G; Della Negra, M; Dunne, P; Ferguson, W; Fulcher, J; Futyan, D; Gilbert, A; Hall, G; Iles, G; Jarvis, M; Karapostoli, G; Kenzie, M; Lane, R; Lucas, R; Lyons, L; Magnan, A-M; Malik, S; Mathias, B; Nash, J; Nikitenko, A; Pela, J; Pesaresi, M; Petridis, K; Raymond, D M; Rogerson, S; Rose, A; Seez, C; Sharp, P; Tapper, A; Vazquez Acosta, M; Virdee, T; Zenz, S C; Cole, J E; Hobson, P R; Khan, A; Kyberd, P; Leggat, D; Leslie, D; Martin, W; Reid, I D; Symonds, P; Teodorescu, L; Turner, M; Dittmann, J; Hatakeyama, K; Kasmi, A; Liu, H; Scarborough, T; Charaf, O; Cooper, S I; Henderson, C; Rumerio, P; Avetisyan, A; Bose, T; Fantasia, C; Lawson, P; Richardson, C; Rohlf, J; St John, J; Sulak, L; Alimena, J; Berry, E; Bhattacharya, S; Christopher, G; Cutts, D; Demiragli, Z; Dhingra, N; Ferapontov, A; Garabedian, A; Heintz, U; Kukartsev, G; Laird, E; Landsberg, G; Luk, M; Narain, M; Segala, M; Sinthuprasith, T; Speer, T; Swanson, J; Breedon, R; Breto, G; De La Barca Sanchez, M Calderon; Chauhan, S; Chertok, M; Conway, J; Conway, R; Cox, P T; Erbacher, R; Gardner, M; Ko, W; Lander, R; Miceli, T; Mulhearn, M; Pellett, D; Pilot, J; Ricci-Tam, F; Searle, M; Shalhout, S; Smith, J; Squires, M; Stolp, D; Tripathi, M; Wilbur, S; Yohay, R; Cousins, R; Everaerts, P; Farrell, C; Hauser, J; Ignatenko, M; Rakness, G; Takasugi, E; Valuev, V; Weber, M; Burt, K; Clare, R; Ellison, J; Gary, J W; Hanson, G; Heilman, J; Ivova Rikova, M; Jandir, P; Kennedy, E; Lacroix, F; Long, O R; Luthra, A; Malberti, M; Nguyen, H; Negrete, M Olmedo; Shrinivas, A; Sumowidagdo, S; Wimpenny, S; Andrews, W; Branson, J G; Cerati, G B; Cittolin, S; D'Agnolo, R T; Evans, D; Holzner, A; Kelley, R; Klein, D; Lebourgeois, M; Letts, J; Macneill, I; Olivito, D; Padhi, S; Palmer, C; Pieri, M; Sani, M; Sharma, V; Simon, S; Sudano, E; Tadel, M; Tu, Y; Vartak, A; Welke, C; Würthwein, F; Yagil, A; Barge, D; Bradmiller-Feld, J; Campagnari, C; Danielson, T; Dishaw, A; Flowers, K; Franco Sevilla, M; Geffert, P; George, C; Golf, F; Gouskos, L; Incandela, J; Justus, C; Mccoll, N; Richman, J; Stuart, D; To, W; West, C; Yoo, J; Apresyan, A; Bornheim, A; Bunn, J; Chen, Y; Duarte, J; Mott, A; Newman, H B; Pena, C; Rogan, C; Spiropulu, M; Timciuc, V; Vlimant, J R; Wilkinson, R; Xie, S; Zhu, R Y; Azzolini, V; Calamba, A; Carlson, B; Ferguson, T; Iiyama, Y; Paulini, M; Russ, J; Vogel, H; Vorobiev, I; Cumalat, J P; Ford, W T; Gaz, A; Luiggi Lopez, E; Nauenberg, U; Smith, J G; Stenson, K; Ulmer, K A; Wagner, S R; Alexander, J; Chatterjee, A; Chu, J; Dittmer, S; Eggert, N; Mirman, N; Nicolas Kaufman, G; Patterson, J R; Ryd, A; Salvati, E; Skinnari, L; Sun, W; Teo, W D; Thom, J; Thompson, J; Tucker, J; Weng, Y; Winstrom, L; Wittich, P; Winn, D; Abdullin, S; Albrow, M; Anderson, J; Apollinari, G; Bauerdick, L A T; Beretvas, A; Berryhill, J; Bhat, P C; Bolla, G; Burkett, K; Butler, J N; Cheung, H W K; Chlebana, F; Cihangir, S; Elvira, V D; Fisk, I; Freeman, J; Gao, Y; Gottschalk, E; Gray, L; Green, D; Grünendahl, S; Gutsche, O; Hanlon, J; Hare, D; Harris, R M; Hirschauer, J; Hooberman, B; Jindariani, S; Johnson, M; Joshi, U; Kaadze, K; Klima, B; Kreis, B; Kwan, S; Linacre, J; Lincoln, D; Lipton, R; Liu, T; Lykken, J; Maeshima, K; Marraffino, J M; Martinez Outschoorn, V I; Maruyama, S; Mason, D; McBride, P; Merkel, P; Mishra, K; Mrenna, S; Musienko, Y; Nahn, S; Newman-Holmes, C; O'Dell, V; Prokofyev, O; Sexton-Kennedy, E; Sharma, S; Soha, A; Spalding, W J; Spiegel, L; Taylor, L; Tkaczyk, S; Tran, N V; Uplegger, L; Vaandering, E W; Vidal, R; Whitbeck, A; Whitmore, J; Yang, F; Acosta, D; Avery, P; Bortignon, P; Bourilkov, D; Carver, M; Cheng, T; Curry, D; Das, S; De Gruttola, M; Di Giovanni, G P; Field, R D; Fisher, M; Furic, I K; Hugon, J; Konigsberg, J; Korytov, A; Kypreos, T; Low, J F; Matchev, K; Milenovic, P; Mitselmakher, G; Muniz, L; Rinkevicius, A; Shchutska, L; Snowball, M; Sperka, D; Yelton, J; Zakaria, M; Hewamanage, S; Linn, S; Markowitz, P; Martinez, G; Rodriguez, J L; Adams, T; Askew, A; Bochenek, J; Diamond, B; Haas, J; Hagopian, S; Hagopian, V; Johnson, K F; Prosper, H; Veeraraghavan, V; Weinberg, M; Baarmand, M M; Hohlmann, M; Kalakhety, H; Yumiceva, F; Adams, M R; Apanasevich, L; Bazterra, V E; Berry, D; Betts, R R; Bucinskaite, I; Cavanaugh, R; Evdokimov, O; Gauthier, L; Gerber, C E; Hofman, D J; Khalatyan, S; Kurt, P; Moon, D H; O'Brien, C; Silkworth, C; Turner, P; Varelas, N; Albayrak, E A; Bilki, B; Clarida, W; Dilsiz, K; Duru, F; Haytmyradov, M; Merlo, J-P; Mermerkaya, H; Mestvirishvili, A; Moeller, A; Nachtman, J; Ogul, H; Onel, Y; Ozok, F; Penzo, A; Rahmat, R; Sen, S; Tan, P; Tiras, E; Wetzel, J; Yetkin, T; Yi, K; Barnett, B A; Blumenfeld, B; Bolognesi, S; Fehling, D; Gritsan, A V; Maksimovic, P; Martin, C; Swartz, M; Baringer, P; Bean, A; Benelli, G; Bruner, C; Kenny, R P; Malek, M; Murray, M; Noonan, D; Sanders, S; Sekaric, J; Stringer, R; Wang, Q; Wood, J S; Barfuss, A F; Chakaberia, I; Ivanov, A; Khalil, S; Makouski, M; Maravin, Y; Saini, L K; Shrestha, S; Skhirtladze, N; Svintradze, I; Gronberg, J; Lange, D; Rebassoo, F; Wright, D; Baden, A; Belloni, A; Calvert, B; Eno, S C; Gomez, J A; Hadley, N J; Kellogg, R G; Kolberg, T; Lu, Y; Marionneau, M; Mignerey, A C; Pedro, K; Skuja, A; Tonjes, M B; Tonwar, S C; Apyan, A; Barbieri, R; Bauer, G; Busza, W; Cali, I A; Chan, M; Di Matteo, L; Dutta, V; Gomez Ceballos, G; Goncharov, M; Gulhan, D; Klute, M; Lai, Y S; Lee, Y-J; Levin, A; Luckey, P D; Ma, T; Paus, C; Ralph, D; Roland, C; Roland, G; Stephans, G S F; Stöckli, F; Sumorok, K; Velicanu, D; Veverka, J; Wyslouch, B; Yang, M; Zanetti, M; Zhukova, V; Dahmes, B; Gude, A; Kao, S C; Klapoetke, K; Kubota, Y; Mans, J; Pastika, N; Rusack, R; Singovsky, A; Tambe, N; Turkewitz, J; Acosta, J G; Oliveros, S; Avdeeva, E; Bloom, K; Bose, S; Claes, D R; Dominguez, A; Gonzalez Suarez, R; Keller, J; Knowlton, D; Kravchenko, I; Lazo-Flores, J; Malik, S; Meier, F; Snow, G R; Zvada, M; Dolen, J; Godshalk, A; Iashvili, I; Kharchilava, A; Kumar, A; Rappoccio, S; Alverson, G; Barberis, E; Baumgartel, D; Chasco, M; Haley, J; Massironi, A; Morse, D M; Nash, D; Orimoto, T; Trocino, D; Wang, R J; Wood, D; Zhang, J; Hahn, K A; Kubik, A; Mucia, N; Odell, N; Pollack, B; Pozdnyakov, A; Schmitt, M; Stoynev, S; Sung, K; Velasco, M; Won, S; Brinkerhoff, A; Chan, K M; Drozdetskiy, A; Hildreth, M; Jessop, C; Karmgard, D J; Kellams, N; Lannon, K; Luo, W; Lynch, S; Marinelli, N; Pearson, T; Planer, M; Ruchti, R; Valls, N; Wayne, M; Wolf, M; Woodard, A; Antonelli, L; Brinson, J; Bylsma, B; Durkin, L S; Flowers, S; Hill, C; Hughes, R; Kotov, K; Ling, T Y; Puigh, D; Rodenburg, M; Smith, G; Winer, B L; Wolfe, H; Wulsin, H W; Driga, O; Elmer, P; Hebda, P; Hunt, A; Koay, S A; Lujan, P; Marlow, D; Medvedeva, T; Mooney, M; Olsen, J; Piroué, P; Quan, X; Saka, H; Stickland, D; Tully, C; Werner, J S; Zuranski, A; Brownson, E; Mendez, H; Ramirez Vargas, J E; Barnes, V E; Benedetti, D; Bortoletto, D; De Mattia, M; Gutay, L; Hu, Z; Jha, M K; Jones, M; Jung, K; Kress, M; Leonardo, N; Lopes Pegna, D; Maroussov, V; Miller, D H; Neumeister, N; Radburn-Smith, B C; Shi, X; Shipsey, I; Silvers, D; Svyatkovskiy, A; Wang, F; Xie, W; Xu, L; Yoo, H D; Zablocki, J; Zheng, Y; Parashar, N; Stupak, J; Adair, A; Akgun, B; Ecklund, K M; Geurts, F J M; Li, W; Michlin, B; Padley, B P; Redjimi, R; Roberts, J; Zabel, J; Betchart, B; Bodek, A; Covarelli, R; de Barbaro, P; Demina, R; Eshaq, Y; Ferbel, T; Garcia-Bellido, A; Goldenzweig, P; Han, J; Harel, A; Khukhunaishvili, A; Petrillo, G; Vishnevskiy, D; Ciesielski, R; Demortier, L; Goulianos, K; Lungu, G; Mesropian, C; Arora, S; Barker, A; Chou, J P; Contreras-Campana, C; Contreras-Campana, E; Duggan, D; Ferencek, D; Gershtein, Y; Gray, R; Halkiadakis, E; Hidas, D; Kaplan, S; Lath, A; Panwalkar, S; Park, M; Patel, R; Salur, S; Schnetzer, S; Somalwar, S; Stone, R; Thomas, S; Thomassen, P; Walker, M; Rose, K; Spanier, S; York, A; Bouhali, O; Castaneda Hernandez, A; Eusebi, R; Flanagan, W; Gilmore, J; Kamon, T; Khotilovich, V; Krutelyov, V; Montalvo, R; Osipenkov, I; Pakhotin, Y; Perloff, A; Roe, J; Rose, A; Safonov, A; Sakuma, T; Suarez, I; Tatarinov, A; Akchurin, N; Cowden, C; Damgov, J; Dragoiu, C; Dudero, P R; Faulkner, J; Kovitanggoon, K; Kunori, S; Lee, S W; Libeiro, T; Volobouev, I; Appelt, E; Delannoy, A G; Greene, S; Gurrola, A; Johns, W; Maguire, C; Mao, Y; Melo, A; Sharma, M; Sheldon, P; Snook, B; Tuo, S; Velkovska, J; Arenton, M W; Boutle, S; Cox, B; Francis, B; Goodell, J; Hirosky, R; Ledovskoy, A; Li, H; Lin, C; Neu, C; Wood, J; Clarke, C; Harr, R; Karchin, P E; Kottachchi Kankanamge Don, C; Lamichhane, P; Sturdy, J; Belknap, D A; Carlsmith, D; Cepeda, M; Dasu, S; Dodd, L; Duric, S; Friis, E; Hall-Wilton, R; Herndon, M; Hervé, A; Klabbers, P; Lanaro, A; Lazaridis, C; Levine, A; Loveless, R; Mohapatra, A; Ojalvo, I; Perry, T; Pierro, G A; Polese, G; Ross, I; Sarangi, T; Savin, A; Smith, W H; Taylor, D; Verwilligen, P; Vuosalo, C; Woods, N; Collaboration, Authorinst The Cms

This paper presents a measurement of the inclusive 3-jet production differential cross section at a proton-proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5[Formula: see text]collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445-3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD at next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to the strong coupling constant [Formula: see text] is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of [Formula: see text].

Constraints on parton distribution functions and extraction of the strong coupling constant from the inclusive jet cross section in pp collisions at [Formula: see text][Formula: see text].

PubMed

Khachatryan, V; Sirunyan, A M; Tumasyan, A; Adam, W; Bergauer, T; Dragicevic, M; Erö, J; Friedl, M; Frühwirth, R; Ghete, V M; Hartl, C; Hörmann, N; Hrubec, J; Jeitler, M; Kiesenhofer, W; Knünz, V; Krammer, M; Krätschmer, I; Liko, D; Mikulec, I; Rabady, D; Rahbaran, B; Rohringer, H; Schöfbeck, R; Strauss, J; Treberer-Treberspurg, W; Waltenberger, W; Wulz, C-E; Mossolov, V; Shumeiko, N; Suarez Gonzalez, J; Alderweireldt, S; Bansal, M; Bansal, S; Cornelis, T; De Wolf, E A; Janssen, X; Knutsson, A; Luyckx, S; Ochesanu, S; Rougny, R; Van De Klundert, M; Van Haevermaet, H; Van Mechelen, P; Van Remortel, N; Van Spilbeeck, A; Blekman, F; Blyweert, S; D'Hondt, J; Daci, N; Heracleous, N; Keaveney, J; Lowette, S; Maes, M; Olbrechts, A; Python, Q; Strom, D; Tavernier, S; Van Doninck, W; Van Mulders, P; Van Onsem, G P; Villella, I; Caillol, C; Clerbaux, B; De Lentdecker, G; Dobur, D; Favart, L; Gay, A P R; Grebenyuk, A; Léonard, A; Mohammadi, A; Perniè, L; Reis, T; Seva, T; Thomas, L; Vander Velde, C; Vanlaer, P; Wang, J; Zenoni, F; Adler, V; Beernaert, K; Benucci, L; Cimmino, A; Costantini, S; Crucy, S; Dildick, S; Fagot, A; Garcia, G; Mccartin, J; Ocampo Rios, A A; Ryckbosch, D; Salva Diblen, S; Sigamani, M; Strobbe, N; Thyssen, F; Tytgat, M; Yazgan, E; Zaganidis, N; Basegmez, S; Beluffi, C; Bruno, G; Castello, R; Caudron, A; Ceard, L; Da Silveira, G G; Delaere, C; du Pree, T; Favart, D; Forthomme, L; Giammanco, A; Hollar, J; Jafari, A; Jez, P; Komm, M; Lemaitre, V; Nuttens, C; Pagano, D; Perrini, L; Pin, A; Piotrzkowski, K; Popov, A; Quertenmont, L; Selvaggi, M; Vidal Marono, M; Vizan Garcia, J M; Beliy, N; Caebergs, T; Daubie, E; Hammad, G H; Júnior, W L Aldá; Alves, G A; Brito, L; Correa Martins Junior, M; Martins, T Dos Reis; Mora Herrera, C; Pol, M E; Carvalho, W; Chinellato, J; Custódio, A; Da Costa, E M; De Jesus Damiao, D; De Oliveira Martins, C; Fonseca De Souza, S; Malbouisson, H; Matos Figueiredo, D; Mundim, L; Nogima, H; Prado Da Silva, W L; Santaolalla, J; Santoro, A; Sznajder, A; Tonelli Manganote, E J; Vilela Pereira, A; Bernardes, C A; Dogra, S; Fernandez Perez Tomei, T R; Gregores, E M; Mercadante, P G; Novaes, S F; Padula, Sandra S; Aleksandrov, A; Genchev, V; Iaydjiev, P; Marinov, A; Piperov, S; Rodozov, M; Stoykova, S; Sultanov, G; Vutova, M; Dimitrov, A; Glushkov, I; Hadjiiska, R; Kozhuharov, V; Litov, L; Pavlov, B; Petkov, P; Bian, J G; Chen, G M; Chen, H S; Chen, M; Du, R; Jiang, C H; Plestina, R; Romeo, F; Tao, J; Wang, Z; Asawatangtrakuldee, C; Ban, Y; Li, Q; Liu, S; Mao, Y; Qian, S J; Wang, D; Zou, W; Avila, C; Chaparro Sierra, L F; Florez, C; Gomez, J P; Gomez Moreno, B; Sanabria, J C; Godinovic, N; Lelas, D; Polic, D; Puljak, I; Antunovic, Z; Kovac, M; Brigljevic, V; Kadija, K; Luetic, J; Mekterovic, D; Sudic, L; Attikis, A; Mavromanolakis, G; Mousa, J; Nicolaou, C; Ptochos, F; Razis, P A; Bodlak, M; Finger, M; Finger, M; Assran, Y; Ellithi Kamel, A; Mahmoud, M A; Radi, A; Kadastik, M; Murumaa, M; Raidal, M; Tiko, A; Eerola, P; Fedi, G; Voutilainen, M; Härkönen, J; Karimäki, V; Kinnunen, R; Kortelainen, M J; Lampén, T; Lassila-Perini, K; Lehti, S; Lindén, T; Luukka, P; Mäenpää, T; Peltola, T; Tuominen, E; Tuominiemi, J; Tuovinen, E; Wendland, L; Talvitie, J; Tuuva, T; Besancon, M; Couderc, F; Dejardin, M; Denegri, D; Fabbro, B; Faure, J L; Favaro, C; Ferri, F; Ganjour, S; Givernaud, A; Gras, P; Hamel de Monchenault, G; Jarry, P; Locci, E; Malcles, J; Rander, J; Rosowsky, A; Titov, M; Baffioni, S; Beaudette, F; Busson, P; Charlot, C; Dahms, T; Dalchenko, M; Dobrzynski, L; Filipovic, N; Florent, A; Granier de Cassagnac, R; Mastrolorenzo, L; Miné, P; Mironov, C; Naranjo, I N; Nguyen, M; Ochando, C; Paganini, P; Regnard, S; Salerno, R; Sauvan, J B; Sirois, Y; Veelken, C; Yilmaz, Y; Zabi, A; Agram, J-L; Andrea, J; Aubin, A; Bloch, D; Brom, J-M; Chabert, E C; Collard, C; Conte, E; Fontaine, J-C; Gelé, D; Goerlach, U; Goetzmann, C; Le Bihan, A-C; Van Hove, P; Gadrat, S; Beauceron, S; Beaupere, N; Boudoul, G; Bouvier, E; Brochet, S; Carrillo Montoya, C A; Chasserat, J; Chierici, R; Contardo, D; Depasse, P; El Mamouni, H; Fan, J; Fay, J; Gascon, S; Gouzevitch, M; Ille, B; Kurca, T; Lethuillier, M; Mirabito, L; Perries, S; Ruiz Alvarez, J D; Sabes, D; Sgandurra, L; Sordini, V; Vander Donckt, M; Verdier, P; Viret, S; Xiao, H; Tsamalaidze, Z; Autermann, C; Beranek, S; Bontenackels, M; Edelhoff, M; Feld, L; Hindrichs, O; Klein, K; Ostapchuk, A; Perieanu, A; Raupach, F; Sammet, J; Schael, S; Weber, H; Wittmer, B; Zhukov, V; Ata, M; Brodski, M; Dietz-Laursonn, E; Duchardt, D; Erdmann, M; Fischer, R; Güth, A; Hebbeker, T; Heidemann, C; Hoepfner, K; Klingebiel, D; Knutzen, S; Kreuzer, P; Merschmeyer, M; Meyer, A; Millet, P; Olschewski, M; Padeken, K; Papacz, P; Reithler, H; Schmitz, S A; Sonnenschein, L; Teyssier, D; Thüer, S; Weber, M; Cherepanov, V; Erdogan, Y; Flügge, G; Geenen, H; Geisler, M; Haj Ahmad, W; Heister, A; Hoehle, F; Kargoll, B; Kress, T; Kuessel, Y; Künsken, A; Lingemann, J; Nowack, A; Nugent, I M; Perchalla, L; Pooth, O; Stahl, A; Asin, I; Bartosik, N; Behr, J; Behrenhoff, W; Behrens, U; Bell, A J; Bergholz, M; Bethani, A; Borras, K; Burgmeier, A; Cakir, A; Calligaris, L; Campbell, A; Choudhury, S; Costanza, F; Diez Pardos, C; Dooling, S; Dorland, T; Eckerlin, G; Eckstein, D; Eichhorn, T; Flucke, G; Garcia, J Garay; Geiser, A; Gunnellini, P; Hauk, J; Hempel, M; Horton, D; Jung, H; Kalogeropoulos, A; Kasemann, M; Katsas, P; Kieseler, J; Kleinwort, C; Krücker, D; Lange, W; Leonard, J; Lipka, K; Lobanov, A; Lohmann, W; Lutz, B; Mankel, R; Marfin, I; Melzer-Pellmann, I-A; Meyer, A B; Mittag, G; Mnich, J; Mussgiller, A; Naumann-Emme, S; Nayak, A; Novgorodova, O; Ntomari, E; Perrey, H; Pitzl, D; Placakyte, R; Raspereza, A; Ribeiro Cipriano, P M; Roland, B; Ron, E; Sahin, M Ö; Salfeld-Nebgen, J; Saxena, P; Schmidt, R; Schoerner-Sadenius, T; Schröder, M; Seitz, C; Spannagel, S; Vargas Trevino, A D R; Walsh, R; Wissing, C; Aldaya Martin, M; Blobel, V; Centis Vignali, M; Draeger, A R; Erfle, J; Garutti, E; Goebel, K; Görner, M; Haller, J; Hoffmann, M; Höing, R S; Kirschenmann, H; Klanner, R; Kogler, R; Lange, J; Lapsien, T; Lenz, T; Marchesini, I; Ott, J; Peiffer, T; Pietsch, N; Poehlsen, J; Poehlsen, T; Rathjens, D; Sander, C; Schettler, H; Schleper, P; Schlieckau, E; Schmidt, A; Seidel, M; Sola, V; Stadie, H; Steinbrück, G; Troendle, D; Usai, E; Vanelderen, L; Vanhoefer, A; Barth, C; Baus, C; Berger, J; Böser, C; Butz, E; Chwalek, T; De Boer, W; Descroix, A; Dierlamm, A; Feindt, M; Frensch, F; Giffels, M; Hartmann, F; Hauth, T; Husemann, U; Katkov, I; Kornmayer, A; Kuznetsova, E; Lobelle Pardo, P; Mozer, M U; Müller, Th; Nürnberg, A; Quast, G; Rabbertz, K; Ratnikov, F; Röcker, S; Sieber, G; Simonis, H J; Stober, F M; Ulrich, R; Wagner-Kuhr, J; Wayand, S; Weiler, T; Wolf, R; Anagnostou, G; Daskalakis, G; Geralis, T; Giakoumopoulou, V A; Kyriakis, A; Loukas, D; Markou, A; Markou, C; Psallidas, A; Topsis-Giotis, I; Agapitos, A; Kesisoglou, S; Panagiotou, A; Saoulidou, N; Stiliaris, E; Aslanoglou, X; Evangelou, I; Flouris, G; Foudas, C; Kokkas, P; Manthos, N; Papadopoulos, I; Paradas, E; Bencze, G; Hajdu, C; Hidas, P; Horvath, D; Sikler, F; Veszpremi, V; Vesztergombi, G; Zsigmond, A J; Beni, N; Czellar, S; Karancsi, J; Molnar, J; Palinkas, J; Szillasi, Z; Makovec, A; Raics, P; Trocsanyi, Z L; Ujvari, B; Swain, S K; Beri, S B; Bhatnagar, V; Gupta, R; Bhawandeep, U; Kalsi, A K; Kaur, M; Kumar, R; Mittal, M; Nishu, N; Singh, J B; Kumar, Ashok; Kumar, Arun; Ahuja, S; Bhardwaj, A; Choudhary, B C; Kumar, A; Malhotra, S; Naimuddin, M; Ranjan, K; Sharma, V; Banerjee, S; Bhattacharya, S; Chatterjee, K; Dutta, S; Gomber, B; Jain, Sa; Jain, Sh; Khurana, R; Modak, A; Mukherjee, S; Roy, D; Sarkar, S; Sharan, M; Abdulsalam, A; Dutta, D; Kailas, S; Kumar, V; Mohanty, A K; Pant, L M; Shukla, P; Topkar, A; Aziz, T; Banerjee, S; Bhowmik, S; Chatterjee, R M; Dewanjee, R K; Dugad, S; Ganguly, S; Ghosh, S; Guchait, M; Gurtu, A; Kole, G; Kumar, S; Maity, M; Majumder, G; Mazumdar, K; Mohanty, G B; Parida, B; Sudhakar, K; Wickramage, N; Bakhshiansohi, H; Behnamian, H; Etesami, S M; Fahim, A; Goldouzian, R; Khakzad, M; Mohammadi Najafabadi, M; Naseri, M; Paktinat Mehdiabadi, S; Rezaei Hosseinabadi, F; Safarzadeh, B; Zeinali, M; Felcini, M; Grunewald, M; Abbrescia, M; Calabria, C; Chhibra, S S; Colaleo, A; Creanza, D; De Filippis, N; De Palma, M; Fiore, L; Iaselli, G; Maggi, G; Maggi, M; My, S; Nuzzo, S; Pompili, A; Pugliese, G; Radogna, R; Selvaggi, G; Sharma, A; Silvestris, L; Venditti, R; Zito, G; Abbiendi, G; Benvenuti, A C; Bonacorsi, D; Braibant-Giacomelli, S; Brigliadori, L; Campanini, R; Capiluppi, P; Castro, A; Cavallo, F R; Codispoti, G; Cuffiani, M; Dallavalle, G M; Fabbri, F; Fanfani, A; Fasanella, D; Giacomelli, P; Grandi, C; Guiducci, L; Marcellini, S; Masetti, G; Montanari, A; Navarria, F L; Perrotta, A; Rossi, A M; Primavera, F; Rovelli, T; Siroli, G P; Tosi, N; Travaglini, R; Albergo, S; Cappello, G; Chiorboli, M; Costa, S; Giordano, F; Potenza, R; Tricomi, A; Tuve, C; Barbagli, G; Ciulli, V; Civinini, C; D'Alessandro, R; Focardi, E; Gallo, E; Gonzi, S; Gori, V; Lenzi, P; Meschini, M; Paoletti, S; Sguazzoni, G; Tropiano, A; Benussi, L; Bianco, S; Fabbri, F; Piccolo, D; Ferretti, R; Ferro, F; Lo Vetere, M; Robutti, E; Tosi, S; Dinardo, M E; Fiorendi, S; Gennai, S; Gerosa, R; Ghezzi, A; Govoni, P; Lucchini, M T; Malvezzi, S; Manzoni, R A; Martelli, A; Marzocchi, B; Menasce, D; Moroni, L; Paganoni, M; Pedrini, D; Ragazzi, S; Redaelli, N; Tabarelli de Fatis, T; Buontempo, S; Cavallo, N; Di Guida, S; Fabozzi, F; Iorio, A O M; Lista, L; Meola, S; Merola, M; Paolucci, P; Azzi, P; Bacchetta, N; Biasotto, M; Bisello, D; Branca, A; Carlin, R; Checchia, P; Dall'Osso, M; Dorigo, T; Dosselli, U; Galanti, M; Gasparini, F; Gasparini, U; Giubilato, P; Gonella, F; Gozzelino, A; Kanishchev, K; Lacaprara, S; Margoni, M; Montecassiano, F; Pazzini, J; Pozzobon, N; Ronchese, P; Tosi, M; Vanini, S; Ventura, S; Zucchetta, A; Gabusi, M; Ratti, S P; Re, V; Riccardi, C; Salvini, P; Vitulo, P; Biasini, M; Bilei, G M; Ciangottini, D; Fanò, L; Lariccia, P; Mantovani, G; Menichelli, M; Saha, A; Santocchia, A; Spiezia, A; Androsov, K; Azzurri, P; Bagliesi, G; Bernardini, J; Boccali, T; Broccolo, G; Castaldi, R; Ciocci, M A; Dell'Orso, R; Donato, S; Fedi, G; Fiori, F; Foà, L; Giassi, A; Grippo, M T; Ligabue, F; Lomtadze, T; Martini, L; Messineo, A; Moon, C S; Palla, F; Rizzi, A; Savoy-Navarro, A; Serban, A T; Spagnolo, P; Squillacioti, P; Tenchini, R; Tonelli, G; Venturi, A; Verdini, P G; Vernieri, C; Barone, L; Cavallari, F; D'imperio, G; Del Re, D; Diemoz, M; Jorda, C; Longo, E; Margaroli, F; Meridiani, P; Micheli, F; Nourbakhsh, S; Organtini, G; Paramatti, R; Rahatlou, S; Rovelli, C; Santanastasio, F; Soffi, L; Traczyk, P; Amapane, N; Arcidiacono, R; Argiro, S; Arneodo, M; Bellan, R; Biino, C; Cartiglia, N; Casasso, S; Costa, M; Degano, A; Demaria, N; Finco, L; Mariotti, C; Maselli, S; Migliore, E; Monaco, V; Musich, M; Obertino, M M; Ortona, G; Pacher, L; Pastrone, N; Pelliccioni, M; Pinna Angioni, G L; Potenza, A; Romero, A; Ruspa, M; Sacchi, R; Solano, A; Staiano, A; Tamponi, U; Belforte, S; Candelise, V; Casarsa, M; Cossutti, F; Della Ricca, G; Gobbo, B; La Licata, C; Marone, M; Schizzi, A; Umer, T; Zanetti, A; Chang, S; Kropivnitskaya, T A; Nam, S K; Kim, D H; Kim, G N; Kim, M S; Kim, M S; Kong, D J; Lee, S; Oh, Y D; Park, H; Sakharov, A; Son, D C; Kim, T J; Kim, J Y; Song, S; Choi, S; Gyun, D; Hong, B; Jo, M; Kim, H; Kim, Y; Lee, B; Lee, K S; Park, S K; Roh, Y; Choi, M; Kim, J H; Park, I C; Ryu, G; Ryu, M S; Choi, Y; Choi, Y K; Goh, J; Kim, D; Kwon, E; Lee, J; Seo, H; Yu, I; Juodagalvis, A; Komaragiri, J R; Md Ali, M A B; Casimiro Linares, E; Castilla-Valdez, H; De La Cruz-Burelo, E; Heredia-de La Cruz, I; Hernandez-Almada, A; Lopez-Fernandez, R; Sanchez-Hernandez, A; Carrillo Moreno, S; Vazquez Valencia, F; Pedraza, I; Salazar Ibarguen, H A; Morelos Pineda, A; Krofcheck, D; Butler, P H; Reucroft, S; Ahmad, A; Ahmad, M; Hassan, Q; Hoorani, H R; Khan, W A; Khurshid, T; Shoaib, M; Bialkowska, H; Bluj, M; Boimska, B; Frueboes, T; Górski, M; Kazana, M; Nawrocki, K; Romanowska-Rybinska, K; Szleper, M; Zalewski, P; Brona, G; Bunkowski, K; Cwiok, M; Dominik, W; Doroba, K; Kalinowski, A; Konecki, M; Krolikowski, J; Misiura, M; Olszewski, M; Wolszczak, W; Bargassa, P; Da Cruz E Silva, C Beir Ao; Faccioli, P; Parracho, P G Ferreira; Gallinaro, M; Lloret Iglesias, L; Nguyen, F; Rodrigues Antunes, J; Seixas, J; Varela, J; Vischia, P; Afanasiev, S; Bunin, P; Gavrilenko, M; Golutvin, I; Gorbunov, I; Kamenev, A; Karjavin, V; Konoplyanikov, V; Lanev, A; Malakhov, A; Matveev, V; Moisenz, P; Palichik, V; Perelygin, V; Shmatov, S; Skatchkov, N; Smirnov, V; Zarubin, A; Golovtsov, V; Ivanov, Y; Kim, V; Levchenko, P; Murzin, V; Oreshkin, V; Smirnov, I; Sulimov, V; Uvarov, L; Vavilov, S; Vorobyev, A; Vorobyev, An; Andreev, Yu; Dermenev, A; Gninenko, S; Golubev, N; Kirsanov, M; Krasnikov, N; Pashenkov, A; Tlisov, D; Toropin, A; Epshteyn, V; Gavrilov, V; Lychkovskaya, N; Popov, V; Pozdnyakov, I; Safronov, G; Semenov, S; Spiridonov, A; Stolin, V; Vlasov, E; Zhokin, A; Andreev, V; Azarkin, M; Dremin, I; Kirakosyan, M; Leonidov, A; Mesyats, G; Rusakov, S V; Vinogradov, A; Belyaev, A; Boos, E; Dubinin, M; Dudko, L; Ershov, A; Gribushin, A; Klyukhin, V; Kodolova, O; Lokhtin, I; Obraztsov, S; Petrushanko, S; Savrin, V; Snigirev, A; Azhgirey, I; Bayshev, I; Bitioukov, S; Kachanov, V; Kalinin, A; Konstantinov, D; Krychkine, V; Petrov, V; Ryutin, R; Sobol, A; Tourtchanovitch, L; Troshin, S; Tyurin, N; Uzunian, A; Volkov, A; Adzic, P; Ekmedzic, M; Milosevic, J; Rekovic, V; Alcaraz Maestre, J; Battilana, C; Calvo, E; Cerrada, M; Chamizo Llatas, M; Colino, N; De La Cruz, B; Delgado Peris, A; Domínguez Vázquez, D; Escalante Del Valle, A; Fernandez Bedoya, C; Ramos, J P Fernández; Flix, J; Fouz, M C; Garcia-Abia, P; Gonzalez Lopez, O; Goy Lopez, S; Hernandez, J M; Josa, M I; Navarro De Martino, E; Yzquierdo, A Pérez-Calero; Puerta Pelayo, J; Quintario Olmeda, A; Redondo, I; Romero, L; Soares, M S; Albajar, C; de Trocóniz, J F; Missiroli, M; Moran, D; Brun, H; Cuevas, J; Fernandez Menendez, J; Folgueras, S; Gonzalez Caballero, I; Brochero Cifuentes, J A; Cabrillo, I J; Calderon, A; Duarte Campderros, J; Fernandez, M; Gomez, G; Graziano, A; Lopez Virto, A; Marco, J; Marco, R; Martinez Rivero, C; Matorras, F; Munoz Sanchez, F J; Piedra Gomez, J; Rodrigo, T; Rodríguez-Marrero, A Y; Ruiz-Jimeno, A; Scodellaro, L; Vila, I; Vilar Cortabitarte, R; Abbaneo, D; Auffray, E; Auzinger, G; Bachtis, M; Baillon, P; Ball, A H; Barney, D; Benaglia, A; Bendavid, J; Benhabib, L; Benitez, J F; Bernet, C; Bloch, P; Bocci, A; Bonato, A; Bondu, O; Botta, C; Breuker, H; Camporesi, T; Cerminara, G; Colafranceschi, S; D'Alfonso, M; d'Enterria, D; Dabrowski, A; David, A; De Guio, F; De Roeck, A; De Visscher, S; Di Marco, E; Dobson, M; Dordevic, M; Dupont-Sagorin, N; Elliott-Peisert, A; Eugster, J; Franzoni, G; Funk, W; Gigi, D; Gill, K; Giordano, D; Girone, M; Glege, F; Guida, R; Gundacker, S; Guthoff, M; Hammer, J; Hansen, M; Harris, P; Hegeman, J; Innocente, V; Janot, P; Kousouris, K; Krajczar, K; Lecoq, P; Lourenço, C; Magini, N; Malgeri, L; Mannelli, M; Marrouche, J; Masetti, L; Meijers, F; Mersi, S; Meschi, E; Moortgat, F; Morovic, S; Mulders, M; Musella, P; Orsini, L; Pape, L; Perez, E; Perrozzi, L; Petrilli, A; Petrucciani, G; Pfeiffer, A; Pierini, M; Pimiä, M; Piparo, D; Plagge, M; Racz, A; Rolandi, G; Rovere, M; Sakulin, H; Schäfer, C; Schwick, C; Sharma, A; Siegrist, P; Silva, P; Simon, M; Sphicas, P; Spiga, D; Steggemann, J; Stieger, B; Stoye, M; Takahashi, Y; Treille, D; Tsirou, A; Veres, G I; Wardle, N; Wöhri, H K; Wollny, H; Zeuner, W D; Bertl, W; Deiters, K; Erdmann, W; Horisberger, R; Ingram, Q; Kaestli, H C; Kotlinski, D; Langenegger, U; Renker, D; Rohe, T; Bachmair, F; Bäni, L; Bianchini, L; Buchmann, M A; Casal, B; Chanon, N; Dissertori, G; Dittmar, M; Donegà, M; Dünser, M; Eller, P; Grab, C; Hits, D; Hoss, J; Lustermann, W; Mangano, B; Marini, A C; Martinez Ruiz Del Arbol, P; Masciovecchio, M; Meister, D; Mohr, N; Nägeli, C; Nessi-Tedaldi, F; Pandolfi, F; Pauss, F; Peruzzi, M; Quittnat, M; Rebane, L; Rossini, M; Starodumov, A; Takahashi, M; Theofilatos, K; Wallny, R; Weber, H A; Amsler, C; Canelli, M F; Chiochia, V; De Cosa, A; Hinzmann, A; Hreus, T; Kilminster, B; Lange, C; Millan Mejias, B; Ngadiuba, J; Robmann, P; Ronga, F J; Taroni, S; Verzetti, M; Yang, Y; Cardaci, M; Chen, K H; Ferro, C; Kuo, C M; Lin, W; Lu, Y J; Volpe, R; Yu, S S; Chang, P; Chang, Y H; Chang, Y W; Chao, Y; Chen, K F; Chen, P H; Dietz, C; Grundler, U; Hou, W-S; Kao, K Y; Lei, Y J; Liu, Y F; Lu, R-S; Majumder, D; Petrakou, E; Tzeng, Y M; Wilken, R; Asavapibhop, B; Singh, G; Srimanobhas, N; Suwonjandee, N; Adiguzel, A; Bakirci, M N; Cerci, S; Dozen, C; Dumanoglu, I; Eskut, E; Girgis, S; Gokbulut, G; Gurpinar, E; Hos, I; Kangal, E E; Kayis Topaksu, A; Onengut, G; Ozdemir, K; Ozturk, S; Polatoz, A; Sunar Cerci, D; Tali, B; Topakli, H; Vergili, M; Akin, I V; Bilin, B; Bilmis, S; Gamsizkan, H; Isildak, B; Karapinar, G; Ocalan, K; Sekmen, S; Surat, U E; Yalvac, M; Zeyrek, M; Albayrak, E A; Gülmez, E; Isildak, B; Kaya, M; Kaya, O; Yetkin, T; Cankocak, K; Vardarlı, F I; Levchuk, L; Sorokin, P; Brooke, J J; Clement, E; Cussans, D; Flacher, H; Goldstein, J; Grimes, M; Heath, G P; Heath, H F; Jacob, J; Kreczko, L; Lucas, C; Meng, Z; Newbold, D M; Paramesvaran, S; Poll, A; Senkin, S; Smith, V J; Williams, T; Bell, K W; Belyaev, A; Brew, C; Brown, R M; Cockerill, D J A; Coughlan, J A; Harder, K; Harper, S; Olaiya, E; Petyt, D; Shepherd-Themistocleous, C H; Thea, A; Tomalin, I R; Womersley, W J; Worm, S D; Baber, M; Bainbridge, R; Buchmuller, O; Burton, D; Colling, D; Cripps, N; Cutajar, M; Dauncey, P; Davies, G; Della Negra, M; Dunne, P; Ferguson, W; Fulcher, J; Futyan, D; Gilbert, A; Hall, G; Iles, G; Jarvis, M; Karapostoli, G; Kenzie, M; Lane, R; Lucas, R; Lyons, L; Magnan, A-M; Malik, S; Mathias, B; Nash, J; Nikitenko, A; Pela, J; Pesaresi, M; Petridis, K; Raymond, D M; Rogerson, S; Rose, A; Seez, C; Sharp, P; Tapper, A; Vazquez Acosta, M; Virdee, T; Zenz, S C; Cole, J E; Hobson, P R; Khan, A; Kyberd, P; Leggat, D; Leslie, D; Martin, W; Reid, I D; Symonds, P; Teodorescu, L; Turner, M; Dittmann, J; Hatakeyama, K; Kasmi, A; Liu, H; Scarborough, T; Charaf, O; Cooper, S I; Henderson, C; Rumerio, P; Avetisyan, A; Bose, T; Fantasia, C; Lawson, P; Richardson, C; Rohlf, J; St John, J; Sulak, L; Alimena, J; Berry, E; Bhattacharya, S; Christopher, G; Cutts, D; Demiragli, Z; Dhingra, N; Ferapontov, A; Garabedian, A; Heintz, U; Kukartsev, G; Laird, E; Landsberg, G; Luk, M; Narain, M; Segala, M; Sinthuprasith, T; Speer, T; Swanson, J; Breedon, R; Breto, G; De La Barca Sanchez, M Calderon; Chauhan, S; Chertok, M; Conway, J; Conway, R; Cox, P T; Erbacher, R; Gardner, M; Ko, W; Lander, R; Miceli, T; Mulhearn, M; Pellett, D; Pilot, J; Ricci-Tam, F; Searle, M; Shalhout, S; Smith, J; Squires, M; Stolp, D; Tripathi, M; Wilbur, S; Yohay, R; Cousins, R; Everaerts, P; Farrell, C; Hauser, J; Ignatenko, M; Rakness, G; Takasugi, E; Valuev, V; Weber, M; Burt, K; Clare, R; Ellison, J; Gary, J W; Hanson, G; Heilman, J; Ivova Rikova, M; Jandir, P; Kennedy, E; Lacroix, F; Long, O R; Luthra, A; Malberti, M; Negrete, M Olmedo; Shrinivas, A; Sumowidagdo, S; Wimpenny, S; Branson, J G; Cerati, G B; Cittolin, S; D'Agnolo, R T; Holzner, A; Kelley, R; Klein, D; Letts, J; Macneill, I; Olivito, D; Padhi, S; Palmer, C; Pieri, M; Sani, M; Sharma, V; Simon, S; Sudano, E; Tadel, M; Tu, Y; Vartak, A; Welke, C; Würthwein, F; Yagil, A; Barge, D; Bradmiller-Feld, J; Campagnari, C; Danielson, T; Dishaw, A; Dutta, V; Flowers, K; Franco Sevilla, M; Geffert, P; George, C; Golf, F; Gouskos, L; Incandela, J; Justus, C; Mccoll, N; Richman, J; Stuart, D; To, W; West, C; Yoo, J; Apresyan, A; Bornheim, A; Bunn, J; Chen, Y; Duarte, J; Mott, A; Newman, H B; Pena, C; Rogan, C; Spiropulu, M; Timciuc, V; Vlimant, J R; Wilkinson, R; Xie, S; Zhu, R Y; Azzolini, V; Calamba, A; Carlson, B; Ferguson, T; Iiyama, Y; Paulini, M; Russ, J; Vogel, H; Vorobiev, I; Cumalat, J P; Ford, W T; Gaz, A; Krohn, M; Luiggi Lopez, E; Nauenberg, U; Smith, J G; Stenson, K; Ulmer, K A; Wagner, S R; Alexander, J; Chatterjee, A; Chaves, J; Chu, J; Dittmer, S; Eggert, N; Mirman, N; Nicolas Kaufman, G; Patterson, J R; Ryd, A; Salvati, E; Skinnari, L; Sun, W; Teo, W D; Thom, J; Thompson, J; Tucker, J; Weng, Y; Winstrom, L; Wittich, P; Winn, D; Abdullin, S; Albrow, M; Anderson, J; Apollinari, G; Bauerdick, L A T; Beretvas, A; Berryhill, J; Bhat, P C; Bolla, G; Burkett, K; Butler, J N; Cheung, H W K; Chlebana, F; Cihangir, S; Elvira, V D; Fisk, I; Freeman, J; Gao, Y; Gottschalk, E; Gray, L; Green, D; Grünendahl, S; Gutsche, O; Hanlon, J; Hare, D; Harris, R M; Hirschauer, J; Hooberman, B; Jindariani, S; Johnson, M; Joshi, U; Kaadze, K; Klima, B; Kreis, B; Kwan, S; Linacre, J; Lincoln, D; Lipton, R; Liu, T; Lykken, J; Maeshima, K; Marraffino, J M; Martinez Outschoorn, V I; Maruyama, S; Mason, D; McBride, P; Merkel, P; Mishra, K; Mrenna, S; Musienko, Y; Nahn, S; Newman-Holmes, C; O'Dell, V; Prokofyev, O; Sexton-Kennedy, E; Sharma, S; Soha, A; Spalding, W J; Spiegel, L; Taylor, L; Tkaczyk, S; Tran, N V; Uplegger, L; Vaandering, E W; Vidal, R; Whitbeck, A; Whitmore, J; Yang, F; Acosta, D; Avery, P; Bortignon, P; Bourilkov, D; Carver, M; Cheng, T; Curry, D; Das, S; De Gruttola, M; Di Giovanni, G P; Field, R D; Fisher, M; Furic, I K; Hugon, J; Konigsberg, J; Korytov, A; Kypreos, T; Low, J F; Matchev, K; Milenovic, P; Mitselmakher, G; Muniz, L; Rinkevicius, A; Shchutska, L; Snowball, M; Sperka, D; Yelton, J; Zakaria, M; Hewamanage, S; Linn, S; Markowitz, P; Martinez, G; Rodriguez, J L; Adams, T; Askew, A; Bochenek, J; Diamond, B; Haas, J; Hagopian, S; Hagopian, V; Johnson, K F; Prosper, H; Veeraraghavan, V; Weinberg, M; Baarmand, M M; Hohlmann, M; Kalakhety, H; Yumiceva, F; Adams, M R; Apanasevich, L; Bazterra, V E; Berry, D; Betts, R R; Bucinskaite, I; Cavanaugh, R; Evdokimov, O; Gauthier, L; Gerber, C E; Hofman, D J; Khalatyan, S; Kurt, P; Moon, D H; O'Brien, C; Silkworth, C; Turner, P; Varelas, N; Bilki, B; Clarida, W; Dilsiz, K; Duru, F; Haytmyradov, M; Merlo, J-P; Mermerkaya, H; Mestvirishvili, A; Moeller, A; Nachtman, J; Ogul, H; Onel, Y; Ozok, F; Penzo, A; Rahmat, R; Sen, S; Tan, P; Tiras, E; Wetzel, J; Yi, K; Barnett, B A; Blumenfeld, B; Bolognesi, S; Fehling, D; Gritsan, A V; Maksimovic, P; Martin, C; Swartz, M; Baringer, P; Bean, A; Benelli, G; Bruner, C; Kenny, R P; Malek, M; Murray, M; Noonan, D; Sanders, S; Sekaric, J; Stringer, R; Wang, Q; Wood, J S; Chakaberia, I; Ivanov, A; Khalil, S; Makouski, M; Maravin, Y; Saini, L K; Shrestha, S; Skhirtladze, N; Svintradze, I; Gronberg, J; Lange, D; Rebassoo, F; Wright, D; Baden, A; Belloni, A; Calvert, B; Eno, S C; Gomez, J A; Hadley, N J; Kellogg, R G; Kolberg, T; Lu, Y; Marionneau, M; Mignerey, A C; Pedro, K; Skuja, A; Tonjes, M B; Tonwar, S C; Apyan, A; Barbieri, R; Bauer, G; Busza, W; Cali, I A; Chan, M; Di Matteo, L; Gomez Ceballos, G; Goncharov, M; Gulhan, D; Klute, M; Lai, Y S; Lee, Y-J; Levin, A; Luckey, P D; Ma, T; Paus, C; Ralph, D; Roland, C; Roland, G; Stephans, G S F; Stöckli, F; Sumorok, K; Velicanu, D; Veverka, J; Wyslouch, B; Yang, M; Zanetti, M; Zhukova, V; Dahmes, B; Gude, A; Kao, S C; Klapoetke, K; Kubota, Y; Mans, J; Pastika, N; Rusack, R; Singovsky, A; Tambe, N; Turkewitz, J; Acosta, J G; Oliveros, S; Avdeeva, E; Bloom, K; Bose, S; Claes, D R; Dominguez, A; Gonzalez Suarez, R; Keller, J; Knowlton, D; Kravchenko, I; Lazo-Flores, J; Malik, S; Meier, F; Snow, G R; Zvada, M; Dolen, J; Godshalk, A; Iashvili, I; Kharchilava, A; Kumar, A; Rappoccio, S; Alverson, G; Barberis, E; Baumgartel, D; Chasco, M; Haley, J; Massironi, A; Morse, D M; Nash, D; Orimoto, T; Trocino, D; Wang, R J; Wood, D; Zhang, J; Hahn, K A; Kubik, A; Mucia, N; Odell, N; Pollack, B; Pozdnyakov, A; Schmitt, M; Stoynev, S; Sung, K; Velasco, M; Won, S; Brinkerhoff, A; Chan, K M; Drozdetskiy, A; Hildreth, M; Jessop, C; Karmgard, D J; Kellams, N; Lannon, K; Luo, W; Lynch, S; Marinelli, N; Pearson, T; Planer, M; Ruchti, R; Valls, N; Wayne, M; Wolf, M; Woodard, A; Antonelli, L; Brinson, J; Bylsma, B; Durkin, L S; Flowers, S; Hart, A; Hill, C; Hughes, R; Kotov, K; Ling, T Y; Puigh, D; Rodenburg, M; Smith, G; Winer, B L; Wolfe, H; Wulsin, H W; Driga, O; Elmer, P; Hardenbrook, J; Hebda, P; Hunt, A; Koay, S A; Lujan, P; Marlow, D; Medvedeva, T; Mooney, M; Olsen, J; Piroué, P; Quan, X; Saka, H; Stickland, D; Tully, C; Werner, J S; Zuranski, A; Brownson, E; Mendez, H; Ramirez Vargas, J E; Barnes, V E; Benedetti, D; Bortoletto, D; De Mattia, M; Gutay, L; Hu, Z; Jha, M K; Jones, M; Jung, K; Kress, M; Leonardo, N; Lopes Pegna, D; Maroussov, V; Miller, D H; Neumeister, N; Radburn-Smith, B C; Shi, X; Shipsey, I; Silvers, D; Svyatkovskiy, A; Wang, F; Xie, W; Xu, L; Yoo, H D; Zablocki, J; Zheng, Y; Parashar, N; Stupak, J; Adair, A; Akgun, B; Ecklund, K M; Geurts, F J M; Li, W; Michlin, B; Padley, B P; Redjimi, R; Roberts, J; Zabel, J; Betchart, B; Bodek, A; Covarelli, R; de Barbaro, P; Demina, R; Eshaq, Y; Ferbel, T; Garcia-Bellido, A; Goldenzweig, P; Han, J; Harel, A; Khukhunaishvili, A; Petrillo, G; Vishnevskiy, D; Ciesielski, R; Demortier, L; Goulianos, K; Lungu, G; Mesropian, C; Arora, S; Barker, A; Chou, J P; Contreras-Campana, C; Contreras-Campana, E; Duggan, D; Ferencek, D; Gershtein, Y; Gray, R; Halkiadakis, E; Hidas, D; Kaplan, S; Lath, A; Panwalkar, S; Park, M; Patel, R; Salur, S; Schnetzer, S; Somalwar, S; Stone, R; Thomas, S; Thomassen, P; Walker, M; Rose, K; Spanier, S; York, A; Bouhali, O; Castaneda Hernandez, A; Eusebi, R; Flanagan, W; Gilmore, J; Kamon, T; Khotilovich, V; Krutelyov, V; Montalvo, R; Osipenkov, I; Pakhotin, Y; Perloff, A; Roe, J; Rose, A; Safonov, A; Sakuma, T; Suarez, I; Tatarinov, A; Akchurin, N; Cowden, C; Damgov, J; Dragoiu, C; Dudero, P R; Faulkner, J; Kovitanggoon, K; Kunori, S; Lee, S W; Libeiro, T; Volobouev, I; Appelt, E; Delannoy, A G; Greene, S; Gurrola, A; Johns, W; Maguire, C; Mao, Y; Melo, A; Sharma, M; Sheldon, P; Snook, B; Tuo, S; Velkovska, J; Arenton, M W; Boutle, S; Cox, B; Francis, B; Goodell, J; Hirosky, R; Ledovskoy, A; Li, H; Lin, C; Neu, C; Wood, J; Clarke, C; Harr, R; Karchin, P E; Kottachchi Kankanamge Don, C; Lamichhane, P; Sturdy, J; Belknap, D A; Carlsmith, D; Cepeda, M; Dasu, S; Dodd, L; Duric, S; Friis, E; Hall-Wilton, R; Herndon, M; Hervé, A; Klabbers, P; Lanaro, A; Lazaridis, C; Levine, A; Loveless, R; Mohapatra, A; Ojalvo, I; Perry, T; Pierro, G A; Polese, G; Ross, I; Sarangi, T; Savin, A; Smith, W H; Taylor, D; Verwilligen, P; Vuosalo, C; Woods, N

The inclusive jet cross section for proton-proton collisions at a centre-of-mass energy of 7[Formula: see text] was measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0[Formula: see text]. The measurement covers a phase space up to 2[Formula: see text] in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass [Formula: see text] is determined to be [Formula: see text], which is in agreement with the world average.

Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene

NASA Astrophysics Data System (ADS)

Nardali, Ş.; Ucun, F.; Karakaya, M.

2017-11-01

The optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the β proton of the nitroxide radical was seen to be consist with the McConnel's relation αβ = B 0 + B 1cos2θ and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative interaction energies, the atomic charges and spin densities for all the radical adducts.

Inclusive jet cross section and strong coupling constant measurements at CMS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cerci, Salim, E-mail: Salim.Cerci@cern.ch

2016-03-25

The probes which are abundantly produced in high energetic proton-proton (pp) collisions at the LHC are called jets. Events with jets can be described by Quantum Chromodynamics (QCD) in terms of parton-parton scattering. The inclusive jet cross section in pp collision is the fundamental quantity which can be measured and predicted within the framework of perturbative QCD (pQCD). The strong coupling constant α{sub S} which can be determined empirically in the limit of massless quarks, is the single parameter in QCD. The jet measurements can also be used to determine strong coupling constant α{sub S} and parton density functions (PDFs).more » The recent jet measurements which are performed with the data collected by the CMS detector at different center-of-mass energies and down to very low transverse momentum p{sub T} are presented. The measurements are compared to Monte Carlo predictions and perturbative calculations up to next-to-next-to leading order. Finally, the precision jet measurements give further insight into the QCD dynamics.« less

Probing the sign-changeable interaction between dark energy and dark matter with current observations

NASA Astrophysics Data System (ADS)

Guo, Juan-Juan; Zhang, Jing-Fei; Li, Yun-He; He, Dong-Ze; Zhang, Xin

2018-03-01

We consider the models of vacuum energy interacting with cold dark matter in this study, in which the coupling can change sigh during the cosmological evolution. We parameterize the running coupling b by the form b( a) = b 0 a+ b e(1- a), where at the early-time the coupling is given by a constant b e and today the coupling is described by another constant b 0. We explore six specific models with (i) Q = b( a) H 0 ρ 0, (ii) Q = b( a) H 0 ρ de, (iii) Q = b( a) H 0 ρ c, (iv) Q = b( a) Hρ 0, (v) Q = b( a) H ρ de, and (vi) Q = b( a) Hρ c. The current observational data sets we use to constrain the models include the JLA compilation of type Ia supernova data, the Planck 2015 distance priors data of cosmic microwave background observation, the baryon acoustic oscillations measurements, and the Hubble constant direct measurement. We find that, for all the models, we have b 0 < 0 and b e > 0 at around the 1 σ level, and b 0 and b e are in extremely strong anti-correlation. Our results show that the coupling changes sign during the evolution at about the 1 σ level, i.e., the energy transfer is from dark matter to dark energy when dark matter dominates the universe and the energy transfer is from dark energy to dark matter when dark energy dominates the universe.

Microwave Spectra of the Two Conformers of PROPENE-3-{d}_1 and a Semiexperimental Equilibrium Structure of Propene

NASA Astrophysics Data System (ADS)

Craig, Norman C.; Demaison, J.; Rudolph, Heinz Dieter; Gurusinghe, Ranil M.; Tubergen, Michael; Coudert, L. H.; Szalay, Peter; Császár, Attila

2017-06-01

FT microwave spectra have been observed and analyzed for the S (in-plane) and A (out-of-plane) conformers of propene-3-{d}_1 in the 10-22 GHz region. Both conformers display splittings due to deuterium quadrupole coupling; for the latter one only, a 19 MHz splitting due to internal rotation of the partially deuterated methyl group has been observed. In addition to rotational constants, the analysis yielded quadrupole coupling constants and parameters describing the tunneling splitting and its rotational dependence. Improved rotational constants for parent propene and the three ^{13}C_1 species are recently available. Use of vibration-rotation interaction constants computed at the MP2(FC)/cc-pVTZ level gave equilibrium rotational constants for these six species and for fourteen more deuterium isotopologues with diminished accuracy from early literature data. A semiexperimental equilibrium structure, r_e^{SE}, has been determined for propene by fitting fourteen structural parameters to the equilibrium rotational constants. The new r_e^{SE} structure compares well with an ab initio equilibrium structure computed with the all-electron CCSD(T)/cc-pV(Q,T)Z model and with a structure obtained using the mixed regression method with predicates and equilibrium rotational constants. N. C. Craig, P. Groner, A. R. Conrad, R. Gurusinghe, M. J. Tubergen J. Mol. Spectrosc. 248, 1-6 (2016).

Absorption and radiation of nonminimally coupled scalar field from charged BTZ black hole

NASA Astrophysics Data System (ADS)

Huang, Lu; Chen, Juhua; Wang, Yongjiu

2018-06-01

In this paper we investigate the absorption and radiation of nonminimally coupled scalar field from the charged BTZ black hole. We find the analytical expressions for the reflection coefficient, the absorption cross section and the decay rate in strong coupling case. We find that the reflection coefficient is directly governed by Hawking temperature TH, scalar wave frequency ω , Bekenstein-Hawking entropy S_{BH}, angular momentum m and coupling constant ξ.

Precise Measurement of Long-Range Heteronuclear Coupling Constants by a Novel Broadband Proton–Proton-Decoupled CPMG-HSQMBC Method

PubMed Central

Timári, István; Illyés, Tünde Z; Adams, Ralph W; Nilsson, Mathias; Szilágyi, László; Morris, Gareth A; Kövér, Katalin E

2015-01-01

A broadband proton–proton-decoupled CPMG-HSQMBC method for the precise and direct measurement of long-range heteronuclear coupling constants is presented. The Zangger–Sterk-based homodecoupling scheme reported herein efficiently removes unwanted proton–proton splittings from the heteronuclear multiplets, so that the desired heteronuclear couplings can be determined simply by measuring frequency differences between singlet maxima in the resulting spectra. The proposed pseudo-1D/2D pulse sequences were tested on nucleotides, a metal complex incorporating P heterocycles, and diglycosyl (di)selenides, as well as on other carbohydrate derivatives, for the extraction of nJ(1H,31P), nJ(1H,77Se), and nJ(1H,13C) values, respectively. PMID:25573660

Magnetoelectric coupling of a magnetoelectric flux gate sensor in vibration noise circumstance

NASA Astrophysics Data System (ADS)

Chu, Zhaoqiang; Shi, Huaduo; Gao, Xiangyu; Wu, Jingen; Dong, Shuxiang

2018-01-01

A magnetoelectric (ME) flux gate sensor (MEFGS) consisting of piezoelectric PMN-PT single crystals and ferromagnetic amorphous alloy ribbon in a self-differential configuration is featured with the ability of weak magnetic anomaly detection. Here, we further investigated its ME coupling and magnetic field detection performance in vibration noise circumstance, including constant frequency, impact, and random vibration noise. Experimental results show that the ME coupling coefficient of MEFGS is as high as 5700 V/cm*Oe at resonant frequency, which is several orders magnitude higher than previously reported differential ME sensors. It was also found that under constant and impact vibration noise circumstance, the noise reduction and attenuation factor of MEFGS are over 17 and 85.7%, respectively. This work is important for practical application of MEFGS in real environment.

Analysis of the strong coupling form factors of ΣbNB and ΣcND in QCD sum rules

NASA Astrophysics Data System (ADS)

Yu, Guo-Liang; Wang, Zhi-Gang; Li, Zhen-Yu

2017-08-01

In this article, we study the strong interaction of the vertices Σ b NB and Σ c ND using the three-point QCD sum rules under two different Dirac structures. Considering the contributions of the vacuum condensates up to dimension 5 in the operation product expansion, the form factors of these vertices are calculated. Then, we fit the form factors into analytical functions and extrapolate them into time-like regions, which gives the coupling constants. Our analysis indicates that the coupling constants for these two vertices are G ΣbNB = 0.43±0.01 GeV-1 and G ΣcND = 3.76±0.05 GeV-1. Supported by Fundamental Research Funds for the Central Universities (2016MS133)

Impact of stride-coupled gaze shifts of walking blowflies on the neuronal representation of visual targets

PubMed Central

Kress, Daniel; Egelhaaf, Martin

2014-01-01

During locomotion animals rely heavily on visual cues gained from the environment to guide their behavior. Examples are basic behaviors like collision avoidance or the approach to a goal. The saccadic gaze strategy of flying flies, which separates translational from rotational phases of locomotion, has been suggested to facilitate the extraction of environmental information, because only image flow evoked by translational self-motion contains relevant distance information about the surrounding world. In contrast to the translational phases of flight during which gaze direction is kept largely constant, walking flies experience continuous rotational image flow that is coupled to their stride-cycle. The consequences of these self-produced image shifts for the extraction of environmental information are still unclear. To assess the impact of stride-coupled image shifts on visual information processing, we performed electrophysiological recordings from the HSE cell, a motion sensitive wide-field neuron in the blowfly visual system. This cell has been concluded to play a key role in mediating optomotor behavior, self-motion estimation and spatial information processing. We used visual stimuli that were based on the visual input experienced by walking blowflies while approaching a black vertical bar. The response of HSE to these stimuli was dominated by periodic membrane potential fluctuations evoked by stride-coupled image shifts. Nevertheless, during the approach the cell’s response contained information about the bar and its background. The response components evoked by the bar were larger than the responses to its background, especially during the last phase of the approach. However, as revealed by targeted modifications of the visual input during walking, the extraction of distance information on the basis of HSE responses is much impaired by stride-coupled retinal image shifts. Possible mechanisms that may cope with these stride-coupled responses are discussed. PMID:25309362

Methodology for extracting local constants from petroleum cracking flows

DOEpatents

Chang, Shen-Lin; Lottes, Steven A.; Zhou, Chenn Q.

2000-01-01

A methodology provides for the extraction of local chemical kinetic model constants for use in a reacting flow computational fluid dynamics (CFD) computer code with chemical kinetic computations to optimize the operating conditions or design of the system, including retrofit design improvements to existing systems. The coupled CFD and kinetic computer code are used in combination with data obtained from a matrix of experimental tests to extract the kinetic constants. Local fluid dynamic effects are implicitly included in the extracted local kinetic constants for each particular application system to which the methodology is applied. The extracted local kinetic model constants work well over a fairly broad range of operating conditions for specific and complex reaction sets in specific and complex reactor systems. While disclosed in terms of use in a Fluid Catalytic Cracking (FCC) riser, the inventive methodology has application in virtually any reaction set to extract constants for any particular application and reaction set formulation. The methodology includes the step of: (1) selecting the test data sets for various conditions; (2) establishing the general trend of the parametric effect on the measured product yields; (3) calculating product yields for the selected test conditions using coupled computational fluid dynamics and chemical kinetics; (4) adjusting the local kinetic constants to match calculated product yields with experimental data; and (5) validating the determined set of local kinetic constants by comparing the calculated results with experimental data from additional test runs at different operating conditions.

Structure and elasticity of phlogopite under compression: Geophysical implications

NASA Astrophysics Data System (ADS)

Chheda, Tanvi D.; Mookherjee, Mainak; Mainprice, David; dos Santos, Antonio M.; Molaison, Jamie J.; Chantel, Julien; Manthilake, Geeth; Bassett, William A.

2014-08-01

We investigated the response of the crystal structure, lattice parameters, and unit-cell volume of hydrous layered silicate phlogopite at conditions relevant to subduction zone settings. We have used first principles simulation based on density functional theory to calculate the equation of state and full elastic constant tensor. Based on the generalized gradient approximation, the full single crystal elastic constant tensor with monoclinic symmetry shows significant anisotropy with the compressional elastic constants: c11 = 181 GPa, c22 = 185 GPa, c33 = 62 GPa, the shear elastic constants c44 = 14 GPa, c55 = 20 GPa, c66 = 68 Ga, and c46 = -6 GPa; the off diagonal elastic constants c12 = 48 GPa, c13 = 12 GPa, c23 = 12 GPa, c15 = -16 GPa, c25 = -5 GPa and c35 = -1 GPa at zero pressure. The elastic anisotropy of phlogopite is larger than most of the layered hydrous phases relevant in the subduction zone conditions. The shear anisotropy, AVS for phlogopite is ∼77% at zero pressure condition and although it decreases upon compression it remains relatively high compared to other hydrous phases relevant in the subduction zone settings. We also note that the shear elastic constants for phlogopite are relatively low. Phlogopite also has a high isotropic bulk VP/VS ratio ∼2.0. However, the VP/VS ratio also exhibits significant anisotropy with values as low as 1.49. Thus, phlogopite bearing metasomatized mantle could readily explain unusual VP/VS ratio as observed from seismological studies from the mantle wedge regions of the subduction zone.

Cosmological constant implementing Mach principle in general relativity

NASA Astrophysics Data System (ADS)

Namavarian, Nadereh; Farhoudi, Mehrdad

2016-10-01

We consider the fact that noticing on the operational meaning of the physical concepts played an impetus role in the appearance of general relativity (GR). Thus, we have paid more attention to the operational definition of the gravitational coupling constant in this theory as a dimensional constant which is gained through an experiment. However, as all available experiments just provide the value of this constant locally, this coupling constant can operationally be meaningful only in a local area. Regarding this point, to obtain an extension of GR for the large scale, we replace it by a conformal invariant model and then, reduce this model to a theory for the cosmological scale via breaking down the conformal symmetry through singling out a specific conformal frame which is characterized by the large scale characteristics of the universe. Finally, we come to the same field equations that historically were proposed by Einstein for the cosmological scale (GR plus the cosmological constant) as the result of his endeavor for making GR consistent with the Mach principle. However, we declare that the obtained field equations in this alternative approach do not carry the problem of the field equations proposed by Einstein for being consistent with Mach's principle (i.e., the existence of de Sitter solution), and can also be considered compatible with this principle in the Sciama view.

APPARATUS FOR EXPOSING ESTUARINE AQUATIC ORGANISMS TO TOXICANTS IN CONSTANT AND FLUCTUATING SALINITY REGIMES

EPA Science Inventory

A programmable control system for salinity has been developed and coupled with a flow-through toxicant exposure system. The resulting apparatus allow study of influences of constant and fluctuating salinity regimes on responses of One organisms exposed to selected pollutants. Con...

Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

Methods for solid electrolyte interphase formation and anode pre-lithiation of lithium ion capacitors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Raman, Santhanam; Xi, Xiaomei; Ye, Xiang-Rong

A method of pre-doping an anode of an energy storage device can include immersing the anode and a dopant source in an electrolyte, and coupling a substantially constant current between the anode and the dopant source. A method of pre-doping an anode of an energy storage device can include immersing the anode and a dopant source in an electrolyte, and coupling a substantially constant voltage across the anode and the dopant source. An energy storage device can include an anode having a lithium ion pre-doping level of about 60% to about 90%.

Perturbative Aspects of Low-Dimensional Quantum Field Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wardaya, Asep Y.; Theoretical Physics Laboratory, Theoretical High Energy Physics and Instrumentation Research Group, FMIPA, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung 40132; Zen, Freddy P.

We investigate the low-dimensional applications of Quantum Field Theory (QFT), namely Chern-Simons-Witten Theory (CSWT) and Affine Toda Field Theory (ATFT) in 3- and 2- dimensions. We discuss the perturbative aspects of both theories and compare the results to the exact solutions obtained nonperturbatively. For the three dimensions CSWT case, the perturbative term agree with the nonperturbative polynomial invariants up to third order of the coupling constant 1/k. In the two dimensions ATFT, we investigate the perturbative aspect of S-matrices for A{sub 1}{sup (1)} case in eighth order of the coupling constant {beta}.

Inflation from cosmological constant and nonminimally coupled scalar

NASA Astrophysics Data System (ADS)

Glavan, Dražen; Marunović, Anja; Prokopec, Tomislav

2015-08-01

We consider inflation in a universe with a positive cosmological constant and a nonminimally coupled scalar field, in which the field couples both quadratically and quartically to the Ricci scalar. When considered in the Einstein frame and when the nonminimal couplings are negative, the field starts in slow roll and inflation ends with an asymptotic value of the principal slow-roll parameter, ɛE=4 /3 . Graceful exit can be achieved by suitably (tightly) coupling the scalar field to matter, such that at late time the total energy density reaches the scaling of matter, ɛE=ɛm . Quite generically the model produces a red spectrum of scalar cosmological perturbations and a small amount of gravitational radiation. With a suitable choice of the nonminimal couplings, the spectral slope can be as large as ns≃0.955 , which is about one standard deviation away from the central value measured by the Planck satellite. The model can be ruled out by future measurements if any of the following is observed: (a) the spectral index of scalar perturbations is ns>0.960 ; (b) the amplitude of tensor perturbations is above about r ˜10-2 ; (c) the running of the spectral index of scalar perturbations is positive.

Laser-Induced Thermophoresis of Individual Particles in a Viscous Liquid

DTIC Science & Technology

2011-05-23

of liquid Ap 6.5x10 20 J Hamaker constant of particle [33] Al 5.6x10 20 J Hamaker constant of liquid [34] εR 29.3 Relative permittivity of liquid... Hamaker constants for the particle and liquid are denoted as Ap and Al. Table 2 lists the relevant quantities for propylene glycol and silica, as

Microwave spectrum of arsenic triphosphide

NASA Astrophysics Data System (ADS)

Daly, Adam M.; Cossairt, Brandi M.; Southwood, Gavin; Carey, Spencer J.; Cummins, Christopher C.; Kukolich, Stephen G.

2012-08-01

The microwave spectrum of AsP3 has been measured and assignments for three different vibrational states have been made. The symmetric top ΔJ = +1 transitions have been fit to obtain rotational constants, centrifugal distortion constants and quadrupole coupling strengths for the three vibrational states (I-III), BI = 2201.394(1) MHz, eQqaaI = 48.728(5) MHz, DJI = 0.2(3) kHz, DJKI = 0.5(1) kHz and σI = 4 kHz, BII = 2192.26(1) MHz, eQqaaII = 48.62(4) MHz, BIII = 2183.93(2) MHz, eQqaaIII = 48.53(4) MHz. The experimental vibration-rotation coupling constant, α(ν4) = 9.20(3) MHz is compared with results from MP2/6-311G** calculations. The excited states (II and III) are tentatively assigned to the ν4 and 2ν4 excited vibrational states.

Spray ignition measurements in a constant volume combustion vessel under engine-relevant conditions

NASA Astrophysics Data System (ADS)

Ramesh, Varun

Pressure-based and optical diagnostics for ignition delay (ID) measurement of a diesel spray from a multi-hole nozzle were investigated in a constant volume combustion vessel (CVCV) at conditions similar to those in a conventional diesel engine at the start of injection (SOI). It was first hypothesized that compared to an engine, the shorter ID in a CVCV was caused by NO, a byproduct of premixed combustion. The presence of a significant concentration of NO+NO2 was confirmed experimentally and by using a multi-zone model of premixed combustion. Experiments measuring the effect of NO on ID were performed at conditions relevant to a conventional diesel engine. Depending on the temperature regime and the nature of the fuel, NO addition was found to advance or retard ignition. Constant volume ignition simulations were capable of describing the observed trends; the magnitudes were different due to the physical processes involved in spray ignition, not modeled in the current study. The results of the study showed that ID is sensitive to low NO concentrations (<100 PPM) in the low-temperature regime. A second source of uncertainty in pressure-based ID measurement is the systematic error associated with the correction used to account for the speed of sound. Simultaneous measurements of volumetric OH chemiluminescence (OHC) and pressure during spray ignition found the OHC to closely resemble the pressure-based heat release rate for the full combustion duration. The start of OHC was always found to be shorter than the pressure-based ID for all fuels and conditions tested by 100 ms. Experiments were also conducted measuring the location and timing of high-temperature ignition and the steady-state lift-off length by high-speed imaging of OHC during spray ignition. The delay period calculated using the measured ignition location and the bulk average speed of sound was in agreement with the delay between OHC and the pressure-based ID. Results of the study show that start of OHC is coupled to detectable heat release and the two measurements are correlated by the time required for the pressure wave to propagate at the speed of sound between the ignition site and the transducer.

Estimation of Henry's Law Constant for a Diverse Set of Organic Compounds from Molecular Structure

EPA Science Inventory

The SPARC (SPARC Performs Automated Reasoning in Chemistry) vapor pressure and activity coefficient models were coupled to estimate Henry’s Law Constant (HLC) in water and in hexadecane for a wide range of non-polar and polar organic compounds without modification or additional p...

Validating the content of a brief informational intervention to empower patients and spouses facing breast cancer: perspectives of both couple members.

PubMed

Blais, Marie-Claude; Maunsell, Elizabeth; Grenier, Sophie; Lauzier, Sophie; Dorval, Michel; Pelletier, Sylvie; Guay, Stéphane; Robidoux, André; Provencher, Louise

2014-09-01

The study objectives were to identify key information components that would be the basic content of a brief informational intervention, developed from a population perspective, to empower individual couple members facing breast cancer and to validate the relevance and acceptability of these components. A review of information relevant to couples facing cancer presented in internet sites and documents of national cancer organizations was made to identify information components to include in a brief informational intervention. These information components were framed as messages, that is, very brief sentences or tips. To validate the relevance and acceptability of these messages, six focus groups were conducted in Quebec City and Montreal among women who had had breast cancer and their spouses. Reactions to the messages were synthesized by analyzing the verbatim transcripts. A total of 70 individuals (35 women with an average of 14 months since diagnosis and 35 spouses) participated in the groups. The content of almost all messages was seen as relevant, although nuances and improvements were discussed. However, the message format provoked irritation and will need improvement. Findings provide validation of the relevance, from the viewpoint of women and their spouses, of the message content to be part of a brief informational intervention intended to empower couples as they cope with breast cancer. Couples approved of the idea of being guided in their adjustment to breast cancer. However, the message format requires adaptation and further testing.

A scenario for inflationary magnetogenesis without strong coupling problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tasinato, Gianmassimo; Institute of Cosmology and Gravitation, University of Portsmouth,Portsmouth, PO1 3FX

2015-03-23

Cosmological magnetic fields pervade the entire universe, from small to large scales. Since they apparently extend into the intergalactic medium, it is tantalizing to believe that they have a primordial origin, possibly being produced during inflation. However, finding consistent scenarios for inflationary magnetogenesis is a challenging theoretical problem. The requirements to avoid an excessive production of electromagnetic energy, and to avoid entering a strong coupling regime characterized by large values for the electromagnetic coupling constant, typically allow one to generate only a tiny amplitude of magnetic field during inflation. We propose a scenario for building gauge-invariant models of inflationary magnetogenesismore » potentially free from these issues. The idea is to derivatively couple a dynamical scalar, not necessarily the inflaton, to fermionic and electromagnetic fields during the inflationary era. Such couplings give additional freedom to control the time-dependence of the electromagnetic coupling constant during inflation. This fact allows us to find conditions to avoid the strong coupling problems that affect many of the existing models of magnetogenesis. We do not need to rely on a particular inflationary set-up for developing our scenario, that might be applied to different realizations of inflation. On the other hand, specific requirements have to be imposed on the dynamics of the scalar derivatively coupled to fermions and electromagnetism, that we are able to satisfy in an explicit realization of our proposal.« less

A scenario for inflationary magnetogenesis without strong coupling problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tasinato, Gianmassimo, E-mail: gianmassimo.tasinato@port.ac.uk

2015-03-01

Cosmological magnetic fields pervade the entire universe, from small to large scales. Since they apparently extend into the intergalactic medium, it is tantalizing to believe that they have a primordial origin, possibly being produced during inflation. However, finding consistent scenarios for inflationary magnetogenesis is a challenging theoretical problem. The requirements to avoid an excessive production of electromagnetic energy, and to avoid entering a strong coupling regime characterized by large values for the electromagnetic coupling constant, typically allow one to generate only a tiny amplitude of magnetic field during inflation. We propose a scenario for building gauge-invariant models of inflationary magnetogenesismore » potentially free from these issues. The idea is to derivatively couple a dynamical scalar, not necessarily the inflaton, to fermionic and electromagnetic fields during the inflationary era. Such couplings give additional freedom to control the time-dependence of the electromagnetic coupling constant during inflation. This fact allows us to find conditions to avoid the strong coupling problems that affect many of the existing models of magnetogenesis. We do not need to rely on a particular inflationary set-up for developing our scenario, that might be applied to different realizations of inflation. On the other hand, specific requirements have to be imposed on the dynamics of the scalar derivatively coupled to fermions and electromagnetism, that we are able to satisfy in an explicit realization of our proposal.« less

Effect of the strong coupling on the exchange bias field in IrMn/Py/Ru/Co spin valves

NASA Astrophysics Data System (ADS)

Tarazona, H. S.; Alayo, W.; Landauro, C. V.; Quispe-Marcatoma, J.

2018-01-01

The IrMn/Py/Ru/Co (Py = Ni81Fe19) spin valves have been produced by sputtering deposition and analyzed by magnetization measurements and a theoretical modelling of their exchange interactions, based on the macro-spin model. The Ru thickness was grown between 6 and 22 Å, which is small enough to promote strong indirect coupling between Py and Co. Results of measurements showed a large and gradual change in the shape of hysteresis loops when the Ru thickness was varied. The theoretical analysis, using numerical calculations based on the gradient conjugate method, provides the exchange coupling constants (bilinear and biquadratic), the exchange anisotropy fields and the magnetic anisotropy fields (uniaxial and rotatable). The exchange bias fields of spin valves were compared to that of a IrMn/Py bilayer. We found that the difference between these fields oscillates with Ru thickness in the same manner as the bilinear coupling constants.

SmB6 electron-phonon coupling constant from time- and angle-resolved photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Sterzi, A.; Crepaldi, A.; Cilento, F.; Manzoni, G.; Frantzeskakis, E.; Zacchigna, M.; van Heumen, E.; Huang, Y. K.; Golden, M. S.; Parmigiani, F.

2016-08-01

SmB6 is a mixed valence Kondo system resulting from the hybridization between localized f electrons and delocalized d electrons. We have investigated its out-of-equilibrium electron dynamics by means of time- and angle-resolved photoelectron spectroscopy. The transient electronic population above the Fermi level can be described by a time-dependent Fermi-Dirac distribution. By solving a two-temperature model that well reproduces the relaxation dynamics of the effective electronic temperature, we estimate the electron-phonon coupling constant λ to range from 0.13 ±0.03 to 0.04 ±0.01 . These extremes are obtained assuming a coupling of the electrons with either a phonon mode at 10 or 19 meV. A realistic value of the average phonon energy will give an actual value of λ within this range. Our results provide an experimental report on the material electron-phonon coupling, contributing to both the electronic transport and the macroscopic thermodynamic properties of SmB6.

Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling

NASA Astrophysics Data System (ADS)

Schwarze, C.; Gupta, A.; Hickel, T.; Darvishi Kamachali, R.

2017-05-01

We investigate the evolution of large number of δ' coherent precipitates from a supersaturated Al-8 at.% Li alloy using large-scale phase-field simulations. A chemomechanical cross-coupling between mechanical relaxation and diffusion is taken into account by considering the dependence of elastic constants of the matrix phase onto the local concentration of solute atoms. The elastic constants as a function of solute concentration have been obtained using density functional theory calculations. As a result of the coupling, inverse ripening has been observed where the smaller precipitates grow at the expense of the larger ones. This is due to size-dependent concentration gradients existing around the precipitates. At the same time, precipitates rearrange themselves as a consequence of minimization of the total elastic energy of the system. It is found that the anisotropy of the chemomechanical coupling leads to the formation of new patterns of elasticity in the matrix thereby resulting in new alignments of the precipitates.

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Demissie, Taye B.

2015-12-31

This presentation demonstrates the relativistic effects on the spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants and shielding spans of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules. The results are obtained from calculations performed using density functional theory (non-relativistic and four-component relativistic) and coupled-cluster calculations. The spin-rotation constants are compared with available experimental values. In most of the molecules studied, relativistic effects make an order of magnitude difference on the NMR absolute shielding constants.

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

NASA Astrophysics Data System (ADS)

Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

2015-12-01

It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

Running coupling constant from lattice studies of gluon and ghost propagators

NASA Astrophysics Data System (ADS)

Cucchieri, A.; Mendes, T.

2004-12-01

We present a numerical study of the running coupling constant in four-dimensional pure-SU(2) lattice gauge theory. The running coupling is evaluated by fitting data for the gluon and ghost propagators in minimal Landau gauge. Following Refs. [1, 2], the fitting formulae are obtained by a simultaneous integration of the β function and of a function coinciding with the anomalous dimension of the propagator in the momentum subtraction scheme. We consider these formulae at three and four loops. The fitting method works well, especially for the ghost case, for which statistical error and hyper-cubic effects are very small. Our present result for ΛMS is 200-40+60 MeV, where the error is purely systematic. We are currently extending this analysis to five loops in order to reduce this systematic error.

Pressure-induced increase of exciton-LO-phonon coupling in a ZnCdSe/ZnSe quantum well

NASA Astrophysics Data System (ADS)

Guo, Z. Z.; Liang, X. X.; Ban, S. L.

2003-07-01

The possibility of pressure-induced increase of exciton-LO-phonon coupling in ZnCdSe/ZnSe quantum wells is studied. The ground state binding energies of the heavy hole excitons are calculated using a variational method with consideration of the electron-phonon interaction and the pressure dependence of the parameters. The results show that for quantum wells with intermediate well width, the exciton binding energy and the LO-phonon energy may coincide in the course of pressure increasing, resulting in the increase of exciton-LO-phonon coupling. It is also found that among the pressure-dependent parameters, the influence of the lattice constant is the most important one. The changes of both the effective masses and the dielectric constants have obvious effects on the exciton binding energy, but their influences are counterbalanced.

Effect of Cold Temperature on the Dielectric Constant of Soil

DTIC Science & Technology

2012-04-01

explosive device (IED) threats is ground-penetrating radar ( GPR ). Proper development of GPR technology for this application requires a unique...success or failure of GPR as a detection technique. One soil property of interest to radar engineers is the dielectric constant. Previous...results to temperatures, moisture levels, and frequencies relevant to GPR systems. 2. Dielectric Constant and the Ring-resonator Concept The two

Intra-family role expectations and reluctance to change identified as key barriers to expanding vegetable consumption patterns during interactive family-based program for Appalachian low-income food preparers.

PubMed

Brown, J Lynne; Wenrich, Tionni R

2012-08-01

Few Americans eat sufficient vegetables, especially the protective deep orange and dark green vegetables. To address this, a community-based wellness program to broaden vegetables served at evening meals targeting Appalachian food preparers and their families was tested in a randomized, controlled intervention. Food preparers (n=50) were predominately married (88%), white (98%), and female (94%), with several children living at home. Experimental food preparers (n=25) attended the program sessions and controls (n=25) were mailed relevant handouts and recipes. At program sessions, participants received nutrition information, hands-on cooking instruction, and prepared recipes to take home for family evaluation. As qualitative assessment, 10 couples from each treatment group (n=20 couples) were randomly selected for baseline and immediate post-intervention interviews to explore impact on the food preparer's family. These in-depth interviews with the food preparer and their adult partner were tape-recorded and transcribed verbatim. Two researchers conducted thematic analysis using constant comparison. Family flexibility about food choices was assessed using roles, rules, and power concepts from Family Systems Theory. Interviews at baseline revealed dinner vegetable variety was very limited because food preparers served only what everyone liked (a role expectation) and deferred to male partner and children's narrow vegetable preferences (power). Control couples reported no change in vegetable dinner variety post-intervention. Most experimental couples reported in-home tasting and evaluation was worthwhile and somewhat broadened vegetables served at dinners. But the role expectation of serving only what everyone liked and the practice of honoring powerful family members' vegetable preferences remained major barriers to change. Copyright © 2012 Academy of Nutrition and Dietetics. Published by Elsevier Inc. All rights reserved.

An analytical model of sub-Alfvénic moon-plasma interactions with application to the hemisphere coupling effect

NASA Astrophysics Data System (ADS)

Simon, Sven

2015-09-01

We develop a new analytical model of the Alfvén wing that is generated by the interaction between a planetary moon's ionosphere and its magnetospheric environment. While preceding analytical approaches assumed the obstacle's height-integrated ionospheric conductivities to be spatially constant, the model presented here can take into account a continuous conductance profile that follows a power law. The electric potential in the interaction region, determining the electromagnetic fields of the Alfvén wing, can then be calculated from an Euler-type differential equation. In this way, the model allows to include a realistic representation of the "suspension bridge"-like conductance profile expected for the moon's ionosphere. The major drawback of this approach is its restriction to interaction scenarios where the ionospheric Pedersen conductance is large compared to the Hall conductance, and thus, the Alfvénic perturbations are approximately symmetric between the planet-facing and the planet-averted hemispheres of the moon. The model is applied to the hemisphere coupling effect observed at Enceladus, i.e., to the surface currents and the associated magnetic discontinuities that arise from a north-south asymmetry of the obstacle to the plasma flow. We show that the occurrence of this effect is very robust against changes in the conductance profile of Enceladus' plume, and we derive upper limits for the strength of the magnetic field jumps generated by the hemisphere coupling effect. During all 11 reported detections of the hemisphere coupling currents at Enceladus, the observed magnetic field jumps were clearly weaker than the proposed limits. Our findings are also relevant for future in situ studies of putative plumes at the Jovian moon Europa.

Spontaneous mode switching in coupled oscillators competing for constant amounts of resources

NASA Astrophysics Data System (ADS)

Hirata, Yoshito; Aono, Masashi; Hara, Masahiko; Aihara, Kazuyuki

2010-03-01

We propose a widely applicable scheme of coupling that models competitions among dynamical systems for fixed amounts of resources. Two oscillators coupled in this way synchronize in antiphase. Three oscillators coupled circularly show a number of oscillation modes such as rotation and partially in-phase synchronization. Intriguingly, simple oscillators in the model also produce complex behavior such as spontaneous switching among different modes. The dynamics reproduces well the spatiotemporal oscillatory behavior of a true slime mold Physarum, which is capable of computational optimization.

Static solutions in Einstein-Chern-Simons gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crisóstomo, J.; Gomez, F.; Mella, P.

In this paper we study static solutions with more general symmetries than the spherical symmetry of the five-dimensional Einstein-Chern-Simons gravity. In this context, we study the coupling of the extra bosonic field h{sup a} with ordinary matter which is quantified by the introduction of an energy-momentum tensor field associated with h{sup a}. It is found that exist (i) a negative tangential pressure zone around low-mass distributions (μ < μ{sub 1}) when the coupling constant α is greater than zero; (ii) a maximum in the tangential pressure, which can be observed in the outer region of a field distribution that satisfiesmore » μ < μ{sub 2}; (iii) solutions that behave like those obtained from models with negative cosmological constant. In such a situation, the field h{sup a} plays the role of a cosmological constant.« less

A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer

NASA Astrophysics Data System (ADS)

Jerabek, Paul; Smits, Odile; Pahl, Elke; Schwerdtfeger, Peter

2018-01-01

An accurate potential energy curve has been derived for the xenon dimer using state-of-the-art relativistic coupled-cluster theory up to quadruple excitations accounting for both basis set superposition and incompleteness errors. The data obtained is fitted to a computationally efficient extended Lennard-Jones potential form and to a modified Tang-Toennies potential function treating the short- and long-range part separately. The vibrational spectrum of Xe2 obtained from a numerical solution of the rovibrational Schrödinger equation and subsequently derived spectroscopic constants are in excellent agreement with experimental values. We further present solid-state calculations for xenon using a static many-body expansion up to fourth-order in the xenon interaction potential including dynamic effects within the Einstein approximation. Again we find very good agreement with the experimental (face-centred cubic) lattice constant and cohesive energy.

Determination of the strong coupling constant from jet rates in deep inelastic scattering

NASA Astrophysics Data System (ADS)

Ahmed, T.; Aid, S.; Andreev, V.; Andrieu, B.; Appuhn, R.-D.; Arpagaus, M.; Babaev, A.; Baehr, J.; Bán, J.; Baranov, P.; Barrelet, E.; Bartel, W.; Barth, M.; Bassler, U.; Beck, H. P.; Behrend, H.-J.; Belousov, A.; Berger, Ch.; Bergstein, H.; Bernardi, G.; Bernet, R.; Bertrand-Coremans, G.; Besançon, M.; Beyer, R.; Biddulph, P.; Bizot, J. C.; Blobel, V.; Borras, K.; Botterweck, F.; Boudry, V.; Braemer, A.; Brasse, F.; Braunschweig, W.; Brisson, V.; Bruncko, D.; Brune, C.; Buchholz, R.; Büngener, L.; Bürger, J.; Büsser, F. W.; Buniatian, A.; Burke, S.; Buschhorn, G.; Campbell, A. J.; Carli, T.; Charles, F.; Clarke, D.; Clegg, A. B.; Clerbaux, B.; Colombo, M.; Contreras, J. G.; Cormack, C.; Coughlan, J. A.; Courau, A.; Coutures, Ch.; Cozzika, G.; Criegee, L.; Cussans, D. G.; Cvach, J.; Dagoret, S.; Dainton, J. B.; Danilov, M.; Dau, W. D.; Daum, K.; David, M.; Deffur, E.; Delcourt, B.; Del Buono, L.; De Roeck, A.; De Wolf, E. A.; Di Nezza, P.; Dollfus, C.; Dowell, J. D.; Dreis, H. B.; Droutskoi, A.; Duboc, J.; Düllmann, D.; Dünger, O.; Duhm, H.; Ebert, J.; Ebert, T. R.; Eckerlin, G.; Efremenko, V.; Egli, S.; Ehrlichmann, H.; Eichenberger, S.; Eichler, R.; Eisele, F.; Eisenhandler, E.; Ellison, R. J.; Elsen, E.; Erdmann, M.; Erdmann, W.; Evrard, E.; Favart, L.; Fedotov, A.; Feeken, D.; Felst, R.; Feltesse, J.; Ferencei, J.; Ferrarotto, F.; Flamm, K.; Fleischer, M.; Flieser, M.; Flügge, G.; Fomenko, A.; Fominykh, B.; Forbush, M.; Formánek, J.; Foster, J. M.; Franke, G.; Fretwurst, E.; Gabathuler, E.; Gabathuler, K.; Gamerdinger, K.; Garvey, J.; Gayler, J.; Gebauer, M.; Gellrich, A.; Genzel, H.; Gerhards, R.; Goerlach, U.; Goerlich, L.; Gogitidze, N.; Goldberg, M.; Goldner, D.; Gonzalez-Pineiro, B.; Gorelov, I.; Goritchev, P.; Grab, C.; Grässler, H.; Grässler, R.; Greenshaw, T.; Grindhammer, G.; Gruber, A.; Gruber, C.; Haack, J.; Haidt, D.; Hajduk, L.; Hamon, O.; Hampel, M.; Hanlon, E. M.; Hapke, M.; Haynes, W. J.; Heatherington, J.; Heinzelmann, G.; Henderson, R. C. W.; Henschel, H.; Herma, R.; Herynek, I.; Hess, M. F.; Hildesheim, W.; Hill, P.; Hill, K. H.; Hilton, C. D.; Hladký, J.; Hoeger, K. C.; Höppner, M.; Horisberger, R.; Huet, Ph.; Hufnagel, H.; Ibbotson, M.; Itterbeck, H.; Jabiol, M.-A.; Jacholkowska, A.; Jacobsson, C.; Jaffre, M.; Janoth, J.; Jansen, T.; Jönsson, L.; Johannsen, K.; Johnson, D. P.; Johnson, L.; Jung, H.; Kalmus, P. I. P.; Kant, D.; Kaschowitz, R.; Kasselmann, P.; Kathage, U.; Kaufmann, H. H.; Kazarian, S.; Kenyon, I. R.; Kermiche, S.; Keuler, C.; Kiesling, C.; Klein, M.; Kleinwort, C.; Knies, G.; Ko, W.; Köhler, T.; Köhne, J. H.; Kolanoski, H.; Kole, F.; Kolya, S. D.; Korbel, V.; Korn, M.; Kostka, P.; Kotelnikov, S. K.; Krämerkämper, T.; Krasny, M. W.; Krehbiel, H.; Krücker, D.; Krüger, U.; Krüner-Marquis, U.; Kubenka, J. P.; Küster, H.; Kuhlen, M.; Kurča, T.; Kurzhöfer, J.; Kuznik, B.; Lacour, D.; Lamarche, F.; Lander, R.; Landon, M. P. J.; Lange, W.; Lanius, P.; Laporte, J.-F.; Lebedev, A.; Leverenz, C.; Levonian, S.; Ley, Ch.; Lindner, A.; Lindström, G.; Linsel, F.; Lipinski, J.; List, B.; Loch, P.; Lohmander, H.; Lopez, G. C.; Lubimov, V.; Lüke, D.; Magnussen, N.; Malinovski, E.; Mani, S.; Maraček, R.; Marage, P.; Marks, J.; Marshall, R.; Martens, J.; Martin, R.; Martyn, H.-U.; Martyniak, J.; Masson, S.; Mavroidis, T.; Maxfield, S. J.; McMahon, S. J.; Mehta, A.; Meier, K.; Mercer, D.; Merz, T.; Meyer, C. A.; Meyer, H.; Meyer, J.; Mikocki, S.; Milstead, D.; Moreau, F.; Morris, J. V.; Müller, G.; Müller, K.; Murín, P.; Nagovizin, V.; Nahnhauer, R.; Naroska, B.; Naumann, Th.; Newman, P. R.; Newton, D.; Neyret, D.; Nguyen, H. K.; Niebergall, F.; Niebuhr, C.; Nisius, R.; Nowak, G.; Noyes, G. W.; Nyberg-Werther, M.; Oakden, M.; Oberlack, H.; Obrock, U.; Olsson, J. E.; Panaro, E.; Panitch, A.; Pascaud, C.; Patel, G. D.; Peppel, E.; Perez, E.; Phillips, J. P.; Pichler, Ch.; Pitzl, D.; Pope, G.; Prell, S.; Prosi, R.; Rädel, G.; Raupach, F.; Reimer, P.; Reinshagen, S.; Ribarics, P.; Rick, H.; Riech, V.; Riedlberger, J.; Riess, S.; Rietz, M.; Robertson, S. M.; Robmann, P.; Roloff, H. E.; Roosen, R.; Rosenbauer, K.; Rostovtsev, A.; Rouse, F.; Royon, C.; Rüter, K.; Rusakov, S.; Rybicki, K.; Rylko, R.; Sahlmann, N.; Sanchez, E.; Sankey, D. P. C.; Savitsky, M.; Schacht, P.; Schiek, S.; Schleper, P.; von Schlippe, W.; Schmidt, C.; Schmidt, D.; Schmidt, G.; Schöning, A.; Schröder, V.; Schuhmann, E.; Schwab, B.; Schwind, A.; Seehausen, U.; Sefkow, F.; Seidel, M.; Sell, R.; Semenov, A.; Shekelyan, V.; Sheviakov, I.; Shooshtari, H.; Shtarkov, L. N.; Siegmon, G.; Siewert, U.; Sirois, Y.; Skillicorn, I. O.; Smirnov, P.; Smith, J. R.; Soloviev, Y.; Spitzer, H.; Starosta, R.; Steenbock, M.; Steffen, P.; Steinberg, R.; Stella, B.; Stephens, K.; Stier, J.; Stiewe, J.; Stösslein, U.; Strachota, J.; Straumann, U.; Struczinski, W.; Sutton, J. P.; Tapprogge, S.; Taylor, R. E.; Tchernyshov, V.; Thiebaux, C.; Thompson, G.; Truöl, P.; Turnau, J.; Tutas, J.; Uelkes, P.; Usik, A.; Valkár, S.; Valkárová, A.; Vallée, C.; Van Esch, P.; Van Mechelen, P.; Vartapetian, A.; Vazdik, Y.; Vecko, M.; Verrecchia, P.; Villet, G.; Wacker, K.; Wagener, A.; Wagener, M.; Walker, I. W.; Walther, A.; Weber, G.; Weber, M.; Wegener, D.; Wegner, A.; Wellisch, H. P.; West, L. R.; Willard, S.; Winde, M.; Winter, G.-G.; Wright, A. E.; Wünsch, E.; Wulff, N.; Yiou, T. P.; Žáček, J.; Zarbock, D.; Zhang, Z.; Zhokin, A.; Zimmer, M.; Zimmermann, W.; Zomer, F.; Zuber, K.; H1 Collaboration

1995-02-01

Jet rates in deep inelastic electron proton scattering are studied with the H1 detector at HERA for momentum transfers squared between 10 and 4000 GeV 2. It is shown that they can be quantitatively described by perturbative QCD in next to leading order making use of the parton densities of the proton and with the strong coupling constant αs as a free parameter. The measured value, αs( MZ2) = 0.123 ± 0.018, is in agreement both with determinations from e+e- annihilation at LEP using the same observable and with the world average.

Flap-Lag-Torsion Stability in Forward Flight

NASA Technical Reports Server (NTRS)

Panda, B.; Chopra, I.

1985-01-01

An aeroelastic stability of three-degree flap-lag-torsion blade in forward flight is examined. Quasisteady aerodynamics with a dynamic inflow model is used. The nonlinear time dependent periodic blade response is calculated using an iterative procedure based on Floquet theory. The periodic perturbation equations are solved for stability using Floquet transition matrix theory as well as constant coefficient approximation in the fixed reference frame. Results are presented for both stiff-inplane and soft-inplane blade configurations. The effects of several parameters on blade stability are examined, including structural coupling, pitch-flap and pitch-lag coupling, torsion stiffness, steady inflow distribution, dynamic inflow, blade response solution and constant coefficient approximation.

Ion Yields in the Coupled Chemical and Physical Dynamics Model of Matrix-Assisted Laser Desorption/Ionization

NASA Astrophysics Data System (ADS)

Knochenmuss, Richard

2015-08-01

The Coupled Chemical and Physical Dynamics (CPCD) model of matrix assisted laser desorption ionization has been restricted to relative rather than absolute yield comparisons because the rate constant for one step in the model was not accurately known. Recent measurements are used to constrain this constant, leading to good agreement with experimental yield versus fluence data for 2,5-dihydroxybenzoic acid. Parameters for alpha-cyano-4-hydroxycinnamic acid are also estimated, including contributions from a possible triplet state. The results are compared with the polar fluid model, the CPCD is found to give better agreement with the data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szankowski, Piotr; Trippenbach, Marek; Infeld, Eryk

We introduce a class of solitonlike entities in spinor three-component Bose-Einstein condensates. These entities generalize well-known solitons. For special values of coupling constants, the system considered is completely integrable and supports N soliton solutions. The one-soliton solutions can be generalized to systems with different values of coupling constants. However, they no longer interact elastically. When two so-generalized solitons collide, a spin component oscillation is observed in both emerging entities. We propose to call these newfound entities oscillatons. They propagate without dispersion and retain their character after collisions. We derive an exact mathematical model for oscillatons and show that the well-knownmore » one-soliton solutions are a particular case.« less

Phase transition in nonuniform Josephson arrays: Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Lozovik, Yu. E.; Pomirchy, L. M.

1994-01-01

Disordered 2D system with Josephson interactions is considered. Disordered XY-model describes the granular films, Josephson arrays etc. Two types of disorder are analyzed: (1) randomly diluted system: Josephson coupling constants J ij are equal to J with probability p or zero (bond percolation problem); (2) coupling constants J ij are positive and distributed randomly and uniformly in some interval either including the vicinity of zero or apart from it. These systems are simulated by Monte Carlo method. Behaviour of potential energy, specific heat, phase correlation function and helicity modulus are analyzed. The phase diagram of the diluted system in T c-p plane is obtained.

Local vibrational modes of the water dimer - Comparison of theory and experiment

NASA Astrophysics Data System (ADS)

Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D.

2012-12-01

Local and normal vibrational modes of the water dimer are calculated at the CCSD(T)/CBS level of theory. The local H-bond stretching frequency is 528 cm-1 compared to a normal mode stretching frequency of just 143 cm-1. The adiabatic connection scheme between local and normal vibrational modes reveals that the lowering is due to mass coupling, a change in the anharmonicity, and coupling with the local HOH bending modes. The local mode stretching force constant is related to the strength of the H-bond whereas the normal mode stretching force constant and frequency lead to an erroneous underestimation of the H-bond strength.

Magnetization of the Ising model on the Sierpinski pastry-shell

NASA Astrophysics Data System (ADS)

Chame, Anna; Branco, N. S.

1992-02-01

Using a real-space renormalization group approach, we calculate the approximate magnetization in the Ising model on the Sierpinski Pastry-shell. We consider, as an approximation, only two regions of the fractal: the internal surfaces, or walls (sites on the border of eliminated areas), with coupling constants JS, and the bulk (all other sites), with coupling constants Jv. We obtain the mean magnetization of the two regions as a function of temperature, for different values of α= JS/ JV and different geometric parameters b and l. Curves present a step-like behavior for some values of b and l, as well as different universality classes for the bulk transition.

Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme

NASA Astrophysics Data System (ADS)

Zou, Wenli; Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

2012-08-01

Information on the electronic structure of a molecule and its chemical bonds is encoded in the molecular normal vibrational modes. However, normal vibrational modes result from a coupling of local vibrational modes, which means that only the latter can provide detailed insight into bonding and other structural features. In this work, it is proven that the adiabatic internal coordinate vibrational modes of Konkoli and Cremer [Int. J. Quantum Chem. 67, 29 (1998)], 10.1002/(SICI)1097-461X(1998)67:1<29::AID-QUA3>3.0.CO;2-0 represent a unique set of local modes that is directly related to the normal vibrational modes. The missing link between these two sets of modes are the compliance constants of Decius, which turn out to be the reciprocals of the local mode force constants of Konkoli and Cremer. Using the compliance constants matrix, the local mode frequencies of any molecule can be converted into its normal mode frequencies with the help of an adiabatic connection scheme that defines the coupling of the local modes in terms of coupling frequencies and reveals how avoided crossings between the local modes lead to changes in the character of the normal modes.

Constraints on parton distribution functions and extraction of the strong coupling constant from the inclusive jet cross section in pp collisions at $$\\sqrt{s} = 7$$ $$\\,\\text {TeV}$$

DOE PAGES

Khachatryan, Vardan

2015-06-26

The inclusive jet cross section for proton–proton collisions at a centre-of-mass energy of 7TeVwas measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0fb -1. The measurement covers a phase space up to 2TeV in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantummore » chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass M Z is determined to be α S(M Z)=0.1185±0.0019(exp) +0.0060 -0.0037(theo), which is in agreement with the world average.« less

Measurement of the inclusive 3-jet production differential cross section in proton–proton collisions at 7 TeV and determination of the strong coupling constant in the TeV range

DOE PAGES

Khachatryan, Vardan

2015-05-01

This article presents a measurement of the inclusive 3-jet production differential cross section at a proton–proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5fb –1 collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445–3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD atmore » next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to the strong coupling constant αS is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of α S(M Z) = 0.1171 ± 0.0013(exp) +0.0073 –0.0047(theo).« less

Laser flash photolysis and CIDNP studies of steric effects on coupling rate constants of imidazolidine nitroxide with carbon-centered radicals, methyl isobutyrate-2-yl and tert-butyl propionate-2-yl.

PubMed

Zubenko, Dmitry; Tsentalovich, Yuri; Lebedeva, Nataly; Kirilyuk, Igor; Roshchupkina, Galina; Zhurko, Irina; Reznikov, Vladimir; Marque, Sylvain R A; Bagryanskaya, Elena

2006-08-04

Time-resolved chemically induced dynamic nuclear polarization (TR-CIDNP) and laser flash photolysis (LFP) techniques have been used to measure rate constants for coupling between acrylate-type radicals and a series of newly synthesized stable imidazolidine N-oxyl radicals. The carbon-centered radicals under investigation were generated by photolysis of their corresponding ketone precursors RC(O)R (R = C(CH3)2-C(O)OCH3 and CH(CH3)-C(O)-OtBu) in the presence of stable nitroxides. The coupling rate constants kc for modeling studies of nitroxide-mediated polymerization (NMP) experiments were determined, and the influence of steric and electronic factors on kc values was addressed by using a Hammett linear free energy relationship. The systematic changes in kc due to the varied steric (Es,n) and electronic (sigmaL,n) characters of the substituents are well-described by the biparameter equation log(kc/M- 1s(-1)) = 3.52sigmaL,n + 0.47Es,n + 10.62. Hence, kc decreases with the increasing steric demand and increases with the increasing electron-withdrawing character of the substituents on the nitroxide.

3j Symbols: To Normalize or Not to Normalize?

ERIC Educational Resources Information Center

van Veenendaal, Michel

2011-01-01

The systematic use of alternative normalization constants for 3j symbols can lead to a more natural expression of quantities, such as vector products and spherical tensor operators. The redefined coupling constants directly equate tensor products to the inner and outer products without any additional square roots. The approach is extended to…

Molecular beam electric resonance study of KCN, K 13CN and KC 15N

NASA Astrophysics Data System (ADS)

van Vaals, J. J.; Leo Meerts, W.; Dymanus, A.

1984-08-01

The microwave spectra of the isotopic species K 13CN and KC 15N have been investigated by molecular beam electric resonance spectroscopy, using the seeded beam technique. For both isotopic species about 20 rotational transitions originating in the ground vibrational state were observed in the frequency range 9-38 GHz. The observed transitions were fitted to an asymmetric rotor model to determine the three rotational, as well as the five quartic and three sextic centrifugal distortion constants. The hyperfine spectrum of KCN has been unravelled with the help of microwave-microwave double-resonance techniques. One hundred and forty hyperfine transitions in 11 rotational transitions have been assigned. The hyperfine structures of K 13CN and KC 15N were also studied. For all three isotopic species the quadrupole coupling constants and some spin-rotation coupling constants could be deduced. The rotational constants of the 13C and 15N isotopically substituted species of potassium cyanide, combined with those of the normal isotopic species (determined more accurately in this work), allowed an accurate and unambiguous evaluation of the structure, which was confirmed to be T shaped. Both the effective structure of the ground vibrational state and the substitution structure were evaluated. The results for the effective structural parameters are r CN = 1.169(3) Å, r KC = 2.716(9) Å, and r KN = 2.549(9) Å. The values obtained for the principal hyperfine coupling constant eQqz(N), the angle between the CN axis and zN, and the bond length rCN indicate that in gaseous potassium cyanide the CN group can be considered as an almost unperturbed CN - ion.

Third-order Douglas-Kroll Relativistic Coupled-Cluster Theory through Connected Single, Double, Triple, and Quadruple Substitutions: Applications to Diatomic and Triatomic Hydrides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirata, So; Yanai, Takeshi; De Jong, Wibe A.

Coupled-cluster methods including through and up to the connected single, double, triple, and quadruple substitutions (CCSD, CCSDT, and CCSDTQ) have been automatically derived and implemented for sequential and parallel executions for use in conjunction with a one-component third-order Douglas-Kroll (DK3) approximation for relativistic corrections. A combination of the converging electron-correlation methods, the accurate relativistic reference wave functions, and the use of systematic basis sets tailored to the relativistic approximation has been shown to predict the experimental singlet-triplet separations within 0.02 eV (0.5 kcal/mol) for five triatomic hydrides (CH2, NH2+, SiH2, PH2+, and AsH2+), the experimental bond lengths within 0.002 angstroms,more » rotational constants within 0.02 cm-1, vibration-rotation constants within 0.01 cm-1, centrifugal distortion constants within 2 %, harmonic vibration frequencies within 9 cm-1 (0.4 %), anharmonic vibrational constants within 2 cm-1, and dissociation energies within 0.03 eV (0.8 kcal/mol) for twenty diatomic hydrides (BH, CH, NH, OH, FH, AlH, SiH, PH, SH, ClH, GaH, GeH, AsH, SeH, BrH, InH, SnH, SbH, TeH, and IH) containing main-group elements across the second through fifth periods of the periodic table. In these calculations, spin-orbit effects on dissociation energies, which were assumed to be additive, were estimated from the measured spin-orbit coupling constants of atoms and diatomic molecules, and an electronic energy in the complete-basis-set, complete-electron-correlation limit has been extrapolated by the formula which was in turn based on the exponential-Gaussian extrapolation formula of the basis set dependence.« less

Dark energy coupling with electromagnetism as seen from future low-medium redshift probes

NASA Astrophysics Data System (ADS)

Calabrese, E.; Martinelli, M.; Pandolfi, S.; Cardone, V. F.; Martins, C. J. A. P.; Spiro, S.; Vielzeuf, P. E.

2014-04-01

Beyond the standard cosmological model the late-time accelerated expansion of the Universe can be reproduced by the introduction of an additional dynamical scalar field. In this case, the field is expected to be naturally coupled to the rest of the theory's fields, unless a (still unknown) symmetry suppresses this coupling. Therefore, this would possibly lead to some observational consequences, such as space-time variations of nature's fundamental constants. In this paper we investigate the coupling between a dynamical dark energy model and the electromagnetic field, and the corresponding evolution of the fine structure constant (α) with respect to the standard local value α0. In particular, we derive joint constraints on two dynamical dark energy model parametrizations (the Chevallier-Polarski-Linder and early dark energy model) and on the coupling with electromagnetism ζ, forecasting future low-medium redshift observations. We combine supernovae and weak lensing measurements from the Euclid experiment with high-resolution spectroscopy measurements of fundamental couplings and the redshift drift from the European Extremely Large Telescope, highlighting the contribution of each probe. Moreover, we also consider the case where the field driving the α evolution is not the one responsible for cosmic acceleration and investigate how future observations can constrain this scenario.

Base units of the SI, fundamental constants and modern quantum physics.

PubMed

Bordé, Christian J

2005-09-15

Over the past 40 years, a number of discoveries in quantum physics have completely transformed our vision of fundamental metrology. This revolution starts with the frequency stabilization of lasers using saturation spectroscopy and the redefinition of the metre by fixing the velocity of light c. Today, the trend is to redefine all SI base units from fundamental constants and we discuss strategies to achieve this goal. We first consider a kinematical frame, in which fundamental constants with a dimension, such as the speed of light c, the Planck constant h, the Boltzmann constant k(B) or the electron mass m(e) can be used to connect and redefine base units. The various interaction forces of nature are then introduced in a dynamical frame, where they are completely characterized by dimensionless coupling constants such as the fine structure constant alpha or its gravitational analogue alpha(G). This point is discussed by rewriting the Maxwell and Dirac equations with new force fields and these coupling constants. We describe and stress the importance of various quantum effects leading to the advent of this new quantum metrology. In the second part of the paper, we present the status of the seven base units and the prospects of their possible redefinitions from fundamental constants in an experimental perspective. The two parts can be read independently and they point to these same conclusions concerning the redefinitions of base units. The concept of rest mass is directly related to the Compton frequency of a body, which is precisely what is measured by the watt balance. The conversion factor between mass and frequency is the Planck constant, which could therefore be fixed in a realistic and consistent new definition of the kilogram based on its Compton frequency. We discuss also how the Boltzmann constant could be better determined and fixed to replace the present definition of the kelvin.

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (

Development and Testing of DAVID: A Close-in EMP Coupling Code for Arbitrarily Shaped Objects

DTIC Science & Technology

1975-11-07

5.OE-9 sec. (Ambient boundary condition, 0 = 0, Y - YAMAX ). 65 13 b. Approximate contours of constant Ex at T -5.8E-9 sec. (Ambient boundary...condition, 0 =0 Y -YMAX). 65 13 c. Appro<imate contours of constant Ex at T = 9.8E-9 sec. (Ambient boundary condition, 0 = 0 °, Y = YAMAX ). 66 13 d...Approximate contours of constant Ex at T 2.9E-8 sec. (Ambient boundary condition, 0% Y = YAMAX ). 66 - 14 a. Approximate contours of constant Ex at T = 9.8E-9

Strain Coupling of a Nitrogen-Vacancy Center Spin to a Diamond Mechanical Oscillator

NASA Astrophysics Data System (ADS)

Teissier, J.; Barfuss, A.; Appel, P.; Neu, E.; Maletinsky, P.

2014-07-01

We report on single electronic spins coupled to the motion of mechanical resonators by a novel mechanism based on crystal strain. Our device consists of single-crystal diamond cantilevers with embedded nitrogen-vacancy center spins. Using optically detected electron spin resonance, we determine the unknown spin-strain coupling constants and demonstrate that our system resides well within the resolved sideband regime. We realize coupling strengths exceeding 10 MHz under mechanical driving and show that our system has the potential to reach strong coupling. Our novel hybrid system forms a resource for future experiments on spin-based cantilever cooling and coherent spin-oscillator coupling.

Detonation Jet Engine. Part 1--Thermodynamic Cycle

ERIC Educational Resources Information Center

Bulat, Pavel V.; Volkov, Konstantin N.

2016-01-01

We present the most relevant works on jet engine design that utilize thermodynamic cycle of detonative combustion. The efficiency advantages of thermodynamic detonative combustion cycle over Humphrey combustion cycle at constant volume and Brayton combustion cycle at constant pressure were demonstrated. An ideal Ficket-Jacobs detonation cycle, and…

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

Equilibration and hydrodynamics at strong and weak coupling

NASA Astrophysics Data System (ADS)

van der Schee, Wilke

2017-11-01

We give an updated overview of both weak and strong coupling methods to describe the approach to a plasma described by viscous hydrodynamics, a process now called hydrodynamisation. At weak coupling the very first moments after a heavy ion collision is described by the colour-glass condensate framework, but quickly thereafter the mean free path is long enough for kinetic theory to become applicable. Recent simulations indicate thermalization in a time t ∼ 40(η / s) 4 / 3 / T [L. Keegan, A. Kurkela, P. Romatschke, W. van der Schee, Y. Zhu, Weak and strong coupling equilibration in nonabelian gauge theories, JHEP 04 (2016) 031. arxiv:arXiv:1512.05347, doi:10.1007/JHEP04(2016)031], with T the temperature at that time and η / s the shear viscosity divided by the entropy density. At (infinitely) strong coupling it is possible to mimic heavy ion collisions by using holography, which leads to a dual description of colliding gravitational shock waves. The plasma formed hydrodynamises within a time of 0.41/T recent extension found corrections to this result for finite values of the coupling, when η / s is bigger than the canonical value of 1/4π, which leads to t ∼ (0.41 + 1.6 (η / s - 1 / 4 π)) / T [S. Grozdanov, W. van der Schee, Coupling constant corrections in holographic heavy ion collisions, arxiv:arXiv:1610.08976]. Future improvements include the inclusion of the effects of the running coupling constant in QCD.

Bistability and displacement fluctuations in a quantum nanomechanical oscillator

NASA Astrophysics Data System (ADS)

Avriller, R.; Murr, B.; Pistolesi, F.

2018-04-01

Remarkable features have been predicted for the mechanical fluctuations at the bistability transition of a classical oscillator coupled capacitively to a quantum dot [Micchi et al., Phys. Rev. Lett. 115, 206802 (2015), 10.1103/PhysRevLett.115.206802]. These results have been obtained in the regime ℏ ω0≪kBT ≪ℏ Γ , where ω0, T , and Γ are the mechanical resonating frequency, the temperature, and the tunneling rate, respectively. A similar behavior could be expected in the quantum regime of ℏ Γ ≪kBT ≪ℏ ω0 . We thus calculate the energy- and displacement-fluctuation spectra and study their behavior as a function of the electromechanical coupling constant when the system enters the Frank-Condon regime. We find that in analogy with the classical case, the energy-fluctuation spectrum and the displacement spectrum widths show a maximum for values of the coupling constant at which a mechanical bistability is established.

Kramers turnover: From energy diffusion to spatial diffusion using metadynamics

PubMed Central

Tiwary, Pratyush; Berne, B. J.

2016-01-01

We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength using the recently proposed infrequent metadynamics approach [P. Tiwary and M. Parrinello, Phys. Rev. Lett. 111, 230602 (2013)]. We are interested in understanding how this approach for obtaining rate constants performs as the dynamics regime changes from energy diffusion to spatial diffusion. Reassuringly, we find that the approach works remarkably well for various coupling strengths in the strong coupling regime, and to some extent even in the weak coupling regime. PMID:27059558

Coupled-mode propagation in multicore fibers characterized by optical low-coherence reflectometry.

PubMed

Salathé, R P; Gilgen, H; Bodmer, G

1996-07-01

A fiber-optical low-coherence ref lectometer has been used to probe a multicore fiber locally at a wavelength of 1.3 microm. This technique allows one to determine the group index of refraction of the modes in the multicore fiber with high accuracy. Light propagation that is due to noncoherent coupling of energy from one fiber core to adjacent cores through cladding modes can be distinguished quantitatively from light propagating in coherently coupled modes. Intercore coupling constants in the range of 0.6-2 mm(-1) have been evaluated for the coupled modes.

Quasinormal modes of asymptotically (A)dS black hole in Lovelock background

NASA Astrophysics Data System (ADS)

Abbasvandi, N.; Soleimani, M. J.; Abdullah, W. A. T. Wan; Radiman, Shahidan

2017-03-01

We study the quasinormal modes of the massless scalar field in asymptotically (A)dS black holes in Lovelock spacetime by using the sixth order of the WKB approximation. We consider the effects of the second and third order of Lovelock coupling constants on quasinormal frequencies spectrum as well as cosmological constant.

Air-Liquid Partition Coefficient for a Diverse Set of Organic Compounds: Henry’s Law Constant in Water and Hexadecane

EPA Science Inventory

The SPARC vapor pressure and activity coefficient models were coupled to estimate Henry’s Law Constant (HLC) in water and in hexadecane for a wide range of non-polar and polar solute organic compounds without modification to/or additional parameterization of the vapor pressure or...

Some relations among engineering constants of wood

Treesearch

Jen Y. Liu; Robert J. Ross

1998-01-01

Wood may be described as an orthotropic material with unique and independent mechanical properties in the directions of three mutually perpendicular axes– longitudinal ( L ), radial ( R ), and tangential (T ). These mechanical properties are also called engineering constants. Orthotropic materials are of special relevance to composite materials. Therefore, mathematical...

Theoretical rate constants of super-exchange hole transfer and thermally induced hopping in DNA.

PubMed

Shimazaki, Tomomi; Asai, Yoshihiro; Yamashita, Koichi

2005-01-27

Recently, the electronic properties of DNA have been extensively studied, because its conductivity is important not only to the study of fundamental biological problems, but also in the development of molecular-sized electronics and biosensors. We have studied theoretically the reorganization energies, the activation energies, the electronic coupling matrix elements, and the rate constants of hole transfer in B-form double-helix DNA in water. To accommodate the effects of DNA nuclear motions, a subset of reaction coordinates for hole transfer was extracted from classical molecular dynamics (MD) trajectories of DNA in water and then used for ab initio quantum chemical calculations of electron coupling constants based on the generalized Mulliken-Hush model. A molecular mechanics (MM) method was used to determine the nuclear Franck-Condon factor. The rate constants for two types of mechanisms of hole transfer-the thermally induced hopping (TIH) and the super-exchange mechanisms-were determined based on Marcus theory. We found that the calculated matrix elements are strongly dependent on the conformations of the nucleobase pairs of hole-transferable DNA and extend over a wide range of values for the "rise" base-step parameter but cluster around a particular value for the "twist" parameter. The calculated activation energies are in good agreement with experimental results. Whereas the rate constant for the TIH mechanism is not dependent on the number of A-T nucleobase pairs that act as a bridge, the rate constant for the super-exchange process rapidly decreases when the length of the bridge increases. These characteristic trends in the calculated rate constants effectively reproduce those in the experimental data of Giese et al. [Nature 2001, 412, 318]. The calculated rate constants were also compared with the experimental results of Lewis et al. [Nature 2000, 406, 51].

Slow light enhanced optical nonlinearity in a silicon photonic crystal coupled-resonator optical waveguide.

PubMed

Matsuda, Nobuyuki; Kato, Takumi; Harada, Ken-Ichi; Takesue, Hiroki; Kuramochi, Eiichi; Taniyama, Hideaki; Notomi, Masaya

2011-10-10

We demonstrate highly enhanced optical nonlinearity in a coupled-resonator optical waveguide (CROW) in a four-wave mixing experiment. Using a CROW consisting of 200 coupled resonators based on width-modulated photonic crystal nanocavities in a line defect, we obtained an effective nonlinear constant exceeding 10,000 /W/m, thanks to slow light propagation combined with a strong spatial confinement of light achieved by the wavelength-sized cavities.

DIRECTIONAL COUPLERS

DOEpatents

Nigg, D.J.

1961-12-01

A directional coupler of small size is designed. Stripline conductors of non-rectilinear configuration, and separated from each other by a thin dielectric spacer. cross each other at least at two locations at right angles, thus providing practically pure capacitive coupling which substantially eliminates undesirable inductive coupling. The conductors are sandwiched between a pair of ground planes. The coupling factor is dependent only on the thickness and dielectric constant of the dielectric spacer at the point of conductor crossover. (AEC)

Use of pressure in reversed-phase liquid chromatography to study protein conformational changes by differential deuterium exchange.

PubMed

Makarov, Alexey A; Schafer, Wes A; Helmy, Roy

2015-02-17

The market of protein therapeutics is exploding, and characterization methods for proteins are being further developed to understand and explore conformational structures with regards to function and activity. There are several spectroscopic techniques that allow for analyzing protein secondary structure in solution. However, a majority of these techniques need to use purified protein, concentrated enough in the solution to produce a relevant spectrum. In this study, we describe a novel approach which uses ultrahigh pressure liquid chromatography (UHPLC) coupled with mass-spectrometry (MS) to explore compressibility of the secondary structure of proteins under increasing pressure detected by hydrogen-deuterium exchange (HDX). Several model proteins were used for these studies. The studies were conducted with UHPLC in isocratic mode at constant flow rate and temperature. The pressure was modified by a backpressure regulator up to about 1200 bar. It was found that the increase of retention factors upon pressure increase, at constant flow rate and temperature, was based on reduction of the proteins' molecular molar volume. The change in the proteins' molecular molar volume was caused by changes in protein folding, as was revealed by differential deuterium exchange. The degree of protein folding under certain UHPLC conditions can be controlled by pressure, at constant temperature and flow rate. By modifying pressure during UHPLC separation, it was possible to achieve changes in protein folding, which were manifested as changes in the number of labile protons exchanged to deuterons, or vice versa. Moreover, it was demonstrated with bovine insulin that a small difference in the number of protons exchanged to deuterons (based on protein folding under pressure) could be observed between batches obtained from different sources. The use of HDX during UHPLC separation allowed one to examine protein folding by pressure at constant flow rate and temperature in a mixture of sample solution with minimal amounts of sample used for analysis.

Electromagnetic coupling and array packing induce exchange of dominance on complex modes in 3D periodic arrays of spheres with large permittivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Campione, Salvatore; Capolino, Filippo

In this study, we investigate the effect on wave propagation of array packing and electromagnetic coupling between spheres in a three-dimensional (3D) lattice of microspheres with large permittivity that exhibit strong magnetic polarizability. We report on the complex wavenumber of Bloch waves in the lattice when each sphere is assumed to possess both electric and magnetic dipoles and full electromagnetic coupling is accounted for. While for small material-filling fractions we always determine one dominant mode with low attenuation constant, the same does not happen for large filling fractions, when electromagnetic coupling is included. In the latter case we peculiarly observemore » two dominant modes with low attenuation constant, dominant in different frequency ranges. The filling fraction threshold for which two dominant modes appear varies for different metamaterial constituents, as proven by considering spheres made by either titanium dioxide or lead telluride. As further confirmation of our findings, we retrieve the complex propagation constant of the dominant mode(s) via a field fitting procedure employing two sets of waves (direct and reflected) pertaining to two distinct modes, strengthening the presence of the two distinct dominant modes for increasing filling fractions. However, given that one mode only, with transverse polarization, at any given frequency, is dominant and able to propagate inside the lattice, we are able to accurately treat the metamaterial that is known to exhibit artificial magnetism as a homogeneous material with effective parameters, such as the refractive index. Results clearly show that the account of both electric and magnetic scattering processes in evaluating all electromagnetic intersphere couplings is essential for a proper description of the electromagnetic propagation in lattices.« less

Electromagnetic coupling and array packing induce exchange of dominance on complex modes in 3D periodic arrays of spheres with large permittivity

DOE PAGES

Campione, Salvatore; Capolino, Filippo

2016-01-25

In this study, we investigate the effect on wave propagation of array packing and electromagnetic coupling between spheres in a three-dimensional (3D) lattice of microspheres with large permittivity that exhibit strong magnetic polarizability. We report on the complex wavenumber of Bloch waves in the lattice when each sphere is assumed to possess both electric and magnetic dipoles and full electromagnetic coupling is accounted for. While for small material-filling fractions we always determine one dominant mode with low attenuation constant, the same does not happen for large filling fractions, when electromagnetic coupling is included. In the latter case we peculiarly observemore » two dominant modes with low attenuation constant, dominant in different frequency ranges. The filling fraction threshold for which two dominant modes appear varies for different metamaterial constituents, as proven by considering spheres made by either titanium dioxide or lead telluride. As further confirmation of our findings, we retrieve the complex propagation constant of the dominant mode(s) via a field fitting procedure employing two sets of waves (direct and reflected) pertaining to two distinct modes, strengthening the presence of the two distinct dominant modes for increasing filling fractions. However, given that one mode only, with transverse polarization, at any given frequency, is dominant and able to propagate inside the lattice, we are able to accurately treat the metamaterial that is known to exhibit artificial magnetism as a homogeneous material with effective parameters, such as the refractive index. Results clearly show that the account of both electric and magnetic scattering processes in evaluating all electromagnetic intersphere couplings is essential for a proper description of the electromagnetic propagation in lattices.« less

Evaluating the Performance of the ff99SB Force Field Based on NMR Scalar Coupling Data

PubMed Central

Wickstrom, Lauren; Okur, Asim; Simmerling, Carlos

2009-01-01

Abstract Force-field validation is essential for the identification of weaknesses in current models and the development of more accurate models of biomolecules. NMR coupling and relaxation methods have been used to effectively diagnose the strengths and weaknesses of many existing force fields. Studies using the ff99SB force field have shown excellent agreement between experimental and calculated order parameters and residual dipolar calculations. However, recent studies have suggested that ff99SB demonstrates poor agreement with J-coupling constants for short polyalanines. We performed extensive replica-exchange molecular-dynamics simulations on Ala3 and Ala5 in TIP3P and TIP4P-Ew solvent models. Our results suggest that the performance of ff99SB is among the best of currently available models. In addition, scalar coupling constants derived from simulations in the TIP4P-Ew model show a slight improvement over those obtained using the TIP3P model. Despite the overall excellent agreement, the data suggest areas for possible improvement. PMID:19651043

Perpendicular diffusion of a dilute beam of charged dust particles in a strongly coupled dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, J.

2014-06-01

The diffusion of projectiles drifting through a target of strongly coupled dusty plasma is investigated in a simulation. A projectile's drift is driven by a constant force F. We characterize the random walk of the projectiles in the direction perpendicular to their drift. The perpendicular diffusion coefficient Dp⊥ is obtained from the simulation data. The force dependence of Dp⊥ is found to be a power law in a high force regime, but a constant at low forces. A mean kinetic energy Wp for perpendicular motion is also obtained. The diffusion coefficient is found to increase with Wp with a linear trend at higher energies, but an exponential trend at lower energies.

A new detection scheme for ultrafast 2D J-resolved spectroscopy

NASA Astrophysics Data System (ADS)

Giraudeau, Patrick; Akoka, Serge

2007-06-01

Recent ultrafast techniques enable 2D NMR spectra to be obtained in a single scan. A modification of the detection scheme involved in this technique is proposed, permitting the achievement of 2D 1H J-resolved spectra in 500 ms. The detection gradient echoes are substituted by spin echoes to obtain spectra where the coupling constants are encoded along the direct ν2 domain. The use of this new J-resolved detection block after continuous phase-encoding excitation schemes is discussed in terms of resolution and sensitivity. J-resolved spectra obtained on cinnamic acid and 3-ethyl bromopropionate are presented, revealing the expected 2D J-patterns with coupling constants as small as 2 Hz.

Phase Diagrams and the Non-Linear Dielectric Constant in the Landau-Type Potential Including the Linear-Quadratic Coupling between Order Parameters

NASA Astrophysics Data System (ADS)

Iwata, Makoto; Orihara, Hiroshi; Ishibashi, Yoshihiro

1997-04-01

The phase diagrams in the Landau-type thermodynamic potential including the linear-quadratic coupling between order parameters p and q, i.e., qp2, which is applicable to the phase transition in the benzil, phospholipid bilayers, and the isotropic-nematic phase transition in liquid crystals, are studied. It was found that the phase diagram in the extreme case has one tricritical point c1, one critical end point e1, and two triple points t1 and t2. The linear and nonlinear dielectric constants in the potential are discussed in the case that the order parameter p is the polarization.

Precision determination of the πN scattering lengths and the charged πNN coupling constant

NASA Astrophysics Data System (ADS)

Ericson, T. E. O.; Loiseau, B.; Thomas, A. W.

2000-01-01

We critically evaluate the isovector GMO sumrule for the charged πNN coupling constant using recent precision data from π-p and π-d atoms and with careful attention to systematic errors. From the π-d scattering length we deduce the pion-proton scattering lengths 1/2(aπ-p + aπ-n) = (-20 +/- 6(statistic)+/-10 (systematic) .10-4m-1πc and 1/2(aπ-p - aπ-n) = (903 +/- 14) . 10-4m-1πc. From this a direct evaluation gives g2c(GMO)/4π = 14.20 +/- 0.07 (statistic)+/-0.13(systematic) or f2c/4π = 0.0786 +/- 0.0008.

Experimental study of directionally solidified ferromagnetic shape memory alloy under multi-field coupling

NASA Astrophysics Data System (ADS)

Zhu, Yuping; Chen, Tao; Teng, Yao; Liu, Bingfei; Xue, Lijun

2016-11-01

Directionally solidified, polycrystalline Ni-Mn-Ga is studied in this paper. The polycrystalline Ni-Mn-Ga samples were cut at different angles to solidification direction. The magnetic field induced strain under constant stress and the temperature-induced strain under constant magnetic field during the loading-unloading cycle were measured. The experimental results show that the mechanical behavior during the loading-unloading cycle of the material is nonlinear and anisotropic. Based on the experimental results, the effects of multi-field coupling factors, such as stress, magnetic field, temperature and cutting angle on the mechanical behaviors were analyzed. Some useful conclusions were obtained, which will provide guidance for practical applications.

Intermolecular vibrations of (CH2)2O-HF and -DF hydrogen bonded complexes investigated by Fourier transform infrared spectroscopy and ab initio calculations.

PubMed

Cirtog, M; Asselin, P; Soulard, P; Madebène, B; Alikhani, M E

2010-10-14

A series of Fourier transform infrared spectra (FTIR) of the hydrogen bonded complexes (CH(2))(2)O-HF and -DF have been recorded in the 50-750 cm(-1) range up to 0.1 cm(-1) resolution in a static cell maintained at near room temperature. The direct observation of three intermolecular transitions enabled us to perform band contour analysis of congested cell spectra and to determine reliable rovibrational parameters such as intermolecular frequencies, rovibrational and anharmonic coupling constants involving two l(1) and l(2) librations and one σ stretching intermolecular motion. Inter-inter anharmonic couplings could be identified between ν(l(1)), ν(l(2)), ν(σ) and the two lowest frequency bending modes. The positive sign of coupling constants (opposite with respect to acid stretching intra-inter ones) reveals a weakening of the hydrogen bond upon intermolecular excitation. The four rovibrational parameters ν(σ) and x(σj) (j = σ, δ(1), δ(2)) derived in the present far-infrared study and also in a previous mid-infrared one [Phys. Chem. Chem. Phys. 2005, 1, 592] make deviations appear smaller than 1% for frequencies and 12% for coupling constants which gives confidence to the reliability of the data obtained. Anharmonic frequencies obtained at the MP2 level with Aug-cc-pvTZ basis set agree well with experimental values over a large set of frequencies and coupling constants. An estimated anharmonic corrected value of the dissociation energy D for both oxirane-HF (2424 cm(-1)) and -DF (2566 cm(-1)) has been derived using a level of theory as high as CCSD(T)/Aug-cc-pvQZ, refining the harmonic value previously calculated for oxirane-HF with the MP2 method and a smaller basis set. Finally, contrary to short predissociation lifetimes evidenced for acid stretching excited states, any homogeneous broadening related to vibrational dynamics of (CH(2))(2)O-HF and -DF has been observed within the three highest frequency intermolecular states, as expected with low excitation energies largely below the dissociation limit as well as a negligible IVR contribution.

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide.

PubMed

Salter-Blanc, Alexandra J; Bylaska, Eric J; Lyon, Molly A; Ness, Stuart C; Tratnyek, Paul G

2016-05-17

New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO2) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. In this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammett σ constants (σ(-)), pKas of the amines, and energies of the highest occupied molecular orbital (EHOMO)] to specific for the likely rate-limiting step [one-electron oxidation potentials (Eox)]. The selection of calculated descriptors (pKa, EHOMO, and Eox) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to EHOMO (calculated with a modest level of theory).

Shared and distinct contributions of rostrolateral prefrontal cortex to analogical reasoning and episodic memory retrieval.

PubMed

Westphal, Andrew J; Reggente, Nicco; Ito, Kaori L; Rissman, Jesse

2016-03-01

Rostrolateral prefrontal cortex (RLPFC) is widely appreciated to support higher cognitive functions, including analogical reasoning and episodic memory retrieval. However, these tasks have typically been studied in isolation, and thus it is unclear whether they involve common or distinct RLPFC mechanisms. Here, we introduce a novel functional magnetic resonance imaging (fMRI) task paradigm to compare brain activity during reasoning and memory tasks while holding bottom-up perceptual stimulation and response demands constant. Univariate analyses on fMRI data from twenty participants identified a large swath of left lateral prefrontal cortex, including RLPFC, that showed common engagement on reasoning trials with valid analogies and memory trials with accurately retrieved source details. Despite broadly overlapping recruitment, multi-voxel activity patterns within left RLPFC reliably differentiated these two trial types, highlighting the presence of at least partially distinct information processing modes. Functional connectivity analyses demonstrated that while left RLPFC showed consistent coupling with the fronto-parietal control network across tasks, its coupling with other cortical areas varied in a task-dependent manner. During the memory task, this region strengthened its connectivity with the default mode and memory retrieval networks, whereas during the reasoning task it coupled more strongly with a nearby left prefrontal region (BA 45) associated with semantic processing, as well as with a superior parietal region associated with visuospatial processing. Taken together, these data suggest a domain-general role for left RLPFC in monitoring and/or integrating task-relevant knowledge representations and showcase how its function cannot solely be attributed to episodic memory or analogical reasoning computations. © 2015 Wiley Periodicals, Inc.

Stable "Waterbelt" climates controlled by tropical ocean heat transport: A nonlinear coupled climate mechanism of relevance to Snowball Earth

NASA Astrophysics Data System (ADS)

Rose, Brian E. J.

2015-02-01

Ongoing controversy about Neoproterozoic Snowball Earth events motivates a theoretical study of stability and hysteresis properties of very cold climates. A coupled atmosphere-ocean-sea ice general circulation model (GCM) has four stable equilibria ranging from 0% to 100% ice cover, including a "Waterbelt" state with tropical sea ice. All four states are found at present-day insolation and greenhouse gas levels and with two idealized ocean basin configurations. The Waterbelt is stabilized against albedo feedback by intense but narrow wind-driven ocean overturning cells that deliver roughly 100 W m-2 heating to the ice edges. This requires three-way feedback between winds, ocean circulation, and ice extent in which circulation is shifted equatorward, following the baroclinicity at the ice margins. The thermocline is much shallower and outcrops in the tropics. Sea ice is snow-covered everywhere and has a minuscule seasonal cycle. The Waterbelt state spans a 46 W m-2 range in solar constant, has a significant hysteresis, and permits near-freezing equatorial surface temperatures. Additional context is provided by a slab ocean GCM and a diffusive energy balance model, both with prescribed ocean heat transport (OHT). Unlike the fully coupled model, these support no more than one stable ice margin, the position of which is slaved to regions of rapid poleward decrease in OHT convergence. Wide ranges of different climates (including the stable Waterbelt) are found by varying the magnitude and spatial structure of OHT in both models. Some thermodynamic arguments for the sensitivity of climate, and ice extent to OHT are presented.

Human Subthalamic Nucleus in Movement Error Detection and Its Evaluation during Visuomotor Adaptation

PubMed Central

Zavala, Baltazar; Pogosyan, Alek; Ashkan, Keyoumars; Zrinzo, Ludvic; Foltynie, Thomas; Limousin, Patricia; Brown, Peter

2014-01-01

Monitoring and evaluating movement errors to guide subsequent movements is a critical feature of normal motor control. Previously, we showed that the postmovement increase in electroencephalographic (EEG) beta power over the sensorimotor cortex reflects neural processes that evaluate motor errors consistent with Bayesian inference (Tan et al., 2014). Whether such neural processes are limited to this cortical region or involve the basal ganglia is unclear. Here, we recorded EEG over the cortex and local field potential (LFP) activity in the subthalamic nucleus (STN) from electrodes implanted in patients with Parkinson's disease, while they moved a joystick-controlled cursor to visual targets displayed on a computer screen. After movement offsets, we found increased beta activity in both local STN LFP and sensorimotor cortical EEG and in the coupling between the two, which was affected by both error magnitude and its contextual saliency. The postmovement increase in the coupling between STN and cortex was dominated by information flow from sensorimotor cortex to STN. However, an information drive appeared from STN to sensorimotor cortex in the first phase of the adaptation, when a constant rotation was applied between joystick inputs and cursor outputs. The strength of the STN to cortex drive correlated with the degree of adaption achieved across subjects. These results suggest that oscillatory activity in the beta band may dynamically couple the sensorimotor cortex and basal ganglia after movements. In particular, beta activity driven from the STN to cortex indicates task-relevant movement errors, information that may be important in modifying subsequent motor responses. PMID:25505327

Ab initio study of the structural phase transitions of the double perovskites Sr2MWO6 (M=Zn, Ca, Mg)

NASA Astrophysics Data System (ADS)

Petralanda, U.; Etxebarria, I.

2014-02-01

We study the interplay of structural distortions in double perovskites Sr2MWO6 (M = Zn, Ca, Mg) by means of first-principles calculations and group theoretical analysis. Structure relaxations of the cubic, tetragonal, and monoclinic phases show that the ground states of the three compounds are monoclinic, although the energy difference between the monoclinic and tetragonal structures is very small in the case of Sr2MgWO6. The symmetry analysis of the distortions involved in the experimental and calculated low-temperature structures shows that the amplitude of two primary distortions associated to rigid rotations of the MX6 and WO6 octahedra are dominant, although the amplitude of a third mode related to deformations of the MX6 groups can not be neglected. The energy maps of the space spanned by the three relevant modes are calculated, and the couplings among the modes are evaluated, showing that the role of a hard secondary mode (in the Landau sense) coupled trilinearly to the two primary instabilities is crucial to stabilize the monoclinic ground state. Results suggest that the key role of the trilinear coupling among three modes could be rather common. A phenomenological theory including the effects of the chemical pressure is also developed. We find that the evolution of the stiffness constants in terms of the atomic substitution follows an accurate linear dependence and that the influence of quantum saturation of the order parameters could stabilize the tetragonal phase of Sr2MgWO6.

Coupled metal partitioning dynamics and toxicodynamics at biointerfaces: a theory beyond the biotic ligand model framework.

PubMed

Duval, Jérôme F L

2016-04-14

A mechanistic understanding of the processes governing metal toxicity to microorganisms (bacteria, algae) calls for an adequate formulation of metal partitioning at biointerfaces during cell exposure. This includes the account of metal transport dynamics from bulk solution to biomembrane and the kinetics of metal internalisation, both potentially controlling the intracellular and surface metal fractions that originate cell growth inhibition. A theoretical rationale is developed here for such coupled toxicodynamics and interfacial metal partitioning dynamics under non-complexing medium conditions with integration of the defining cell electrostatic properties. The formalism explicitly considers intertwined metal adsorption at the biointerface, intracellular metal excretion, cell growth and metal depletion from bulk solution. The theory is derived under relevant steady-state metal transport conditions on the basis of coupled Nernst-Planck equation and continuous logistic equation modified to include metal-induced cell growth inhibition and cell size changes. Computational examples are discussed to identify limitations of the classical Biotic Ligand Model (BLM) in evaluating metal toxicity over time. In particular, BLM is shown to severely underestimate metal toxicity depending on cell exposure time, metal internalisation kinetics, cell surface electrostatics and initial cell density. Analytical expressions are provided for the interfacial metal concentration profiles in the limit where cell-growth is completely inhibited. A rigorous relationship between time-dependent cell density and metal concentrations at the biosurface and in bulk solution is further provided, which unifies previous equations formulated by Best and Duval under constant cell density and cell size conditions. The theory is sufficiently flexible to adapt to toxicity scenarios with involved cell survival-death processes.

Getting through to circadian oscillators: why use constant routines?

NASA Technical Reports Server (NTRS)

Duffy, Jeanne F.; Dijk, Derk-Jan

2002-01-01

Overt 24-h rhythmicity is composed of both exogenous and endogenous components, reflecting the product of multiple (periodic) feedback loops with a core pacemaker at their center. Researchers attempting to reveal the endogenous circadian (near 24-h) component of rhythms commonly conduct their experiments under constant environmental conditions. However, even under constant environmental conditions, rhythmic changes in behavior, such as food intake or the sleep-wake cycle, can contribute to observed rhythmicity in many physiological and endocrine variables. Assessment of characteristics of the core circadian pacemaker and its direct contribution to rhythmicity in different variables, including rhythmicity in gene expression, may be more reliable when such periodic behaviors are eliminated or kept constant across all circadian phases. This is relevant for the assessment of the status of the circadian pacemaker in situations in which the sleep-wake cycle or food intake regimes are altered because of external conditions, such as in shift work or jet lag. It is also relevant for situations in which differences in overt rhythmicity could be due to changes in either sleep oscillatory processes or circadian rhythmicity, such as advanced or delayed sleep phase syndromes, in aging, or in particular clinical conditions. Researchers studying human circadian rhythms have developed constant routine protocols to assess the status of the circadian pacemaker in constant behavioral and environmental conditions, whereas this technique is often thought to be unnecessary in the study of animal rhythms. In this short review, the authors summarize constant routine methodology and what has been learned from constant routines and argue that animal and human circadian rhythm researchers should (continue to) use constant routines as a step on the road to getting through to central and peripheral circadian oscillators in the intact organism.

A critical review of three methods used for the measurement of mercury (Hg2+)-dissolved organic matter stability constants

USGS Publications Warehouse

Gasper, J.D.; Aiken, G.R.; Ryan, J.N.

2007-01-01

Three experimental techniques - ion exchange, liquid-liquid extraction with competitive ligand exchange, and solid-phase extraction with competitive ligand exchange (CLE-SPE) - were evaluated as methods for determining conditional stability constants (K) for the binding of mercury (Hg2+) to dissolved organic matter (DOM). To determine the utility of a given method to measure stability constants at environmentally relevant experimental conditions, experimental results should meet three criteria: (1) the data must be experimentally valid, in that they were acquired under conditions that meet all the requirements of the experimental method, (2) the Hg:DOM ratio should be determined and it should fall within levels that are consistent with environmental conditions, and (3) the stability constants must fall within the detection window of the method. The ion exchange method was found to be limited by its detection window, which constrains the method to stability constants with log K values less than about 14. The liquid-liquid extraction method was found to be complicated by the ability of Hg-DOM complexes to partition into the organic phase. The CLE-SPE method was found to be the most suitable of these methods for the measurement of Hg-DOM stability constants. Stability constants for DOM isolates measured using the CLE-SPE method at environmentally relevant Hg:DOM ratios were log K = 25-30 (M-1). These values are consistent with the strong Hg2+ binding expected for reduced S-containing binding sites. ?? 2007 Elsevier Ltd. All rights reserved.

Couples' notions about preconception health: implications for framing social marketing plans.

PubMed

Lewis, Megan A; Mitchell, Elizabeth W; Levis, Denise M; Isenberg, Karen; Kish-Doto, Julia

2013-01-01

To understand couples' notions of preconception health (PCH) and to inform the development of social marketing plans focused on PCH. APPROACH/DESIGN: We used a social marketing perspective to understand how couples considered PCH as a product, its potential price, how it should be promoted, and in what type of places it should be promoted. These variables are typically referred to as the four social marketing P's. Telephone interviews with couples recruited from a national database. A total of 58 couples (116 individuals) were segmented by five couple segments based on pregnancy planning intention and current parental status in which the wife or partner was 18 to 44 years of age. The five segments were combined into three categories: couples who were planning pregnancies, couples who were not planning pregnancies, or couples who were recent parents (interconception). Couple-based structured interviews lasting approximately 45 to 60 minutes were conducted via telephone. Questions inquired about couples' experience with PCH and the four social marketing P's. Commonalities existed across the four social marketing P's for the different couple segments. Notable couple-related themes that emerged included the importance of couple communication, support, and relationship quality. PCH was more relevant for couples planning a pregnancy, but nonplanning couples understood the benefits of PCH and related behaviors. Couples may be an important target audience when considering social marketing approaches for PCH. Many couples perceived the relevance of the issue to important aspects of their lives, such as health, family, and their relationships.

General expressions for the coupling coefficient, quality and filling factors for a cavity with an insert using energy coupled mode theory.

PubMed

Elnaggar, Sameh Y; Tervo, Richard; Mattar, Saba M

2014-05-01

A cavity (CV) with a dielectric resonator (DR) insert forms an excellent probe for the use in electron paramagnetic resonance (EPR) spectrometers. The probe's coupling coefficient, κ, the quality factor, Q, and the filling factor, η are vital in assessing the EPR spectrometer's performance. Coupled mode theory (CMT) is used to derive general expressions for these parameters. For large permittivity the dominating factor in κ is the ratio of the DR and CV cross sectional areas rather than the dielectric constant. Thus in some cases, resonators with low dielectric constant can couple much stronger with the cavity than do resonators with a high dielectric constant. When the DR and CV frequencies are degenerate, the coupled η is the average of the two uncoupled ones. In practical EPR probes the coupled η is approximately half of that of the DR. The Q of the coupled system generally depends on the eigenvectors, uncoupled frequencies (ω1,ω2) and the individual quality factors (Q1,Q2). It is calculated for different probe configurations and found to agree with the corresponding HFSS® simulations. Provided there is a large difference between the Q1, Q2 pair and the frequencies of DR and CV are degenerate, Q is approximately equal to double the minimum of Q1 and Q2. In general, the signal enhancement ratio, Iwithinsert/Iempty, is obtained from Q and η. For low loss DRs it only depends on η1/η2. However, when the DR has a low Q, the uncoupled Qs are also needed. In EPR spectroscopy it is desirable to excite only a single mode. The separation between the modes, Φ, is calculated as a function of κ and Q. It is found to be significantly greater than five times the average bandwidth. Thus for practical probes, it is possible to excite one of the coupled modes without exciting the other. The CMT expressions derived in this article are quite general and are in excellent agreement with the lumped circuit approach and finite numerical simulations. Hence they can also be applied to a loop-gap resonator in a cavity. For the design effective EPR probes, one needs to consider the κ, Q and η parameters. Copyright © 2014 Elsevier Inc. All rights reserved.

General expressions for the coupling coefficient, quality and filling factors for a cavity with an insert using energy coupled mode theory

NASA Astrophysics Data System (ADS)

Elnaggar, Sameh Y.; Tervo, Richard; Mattar, Saba M.

2014-05-01

A cavity (CV) with a dielectric resonator (DR) insert forms an excellent probe for the use in electron paramagnetic resonance (EPR) spectrometers. The probe’s coupling coefficient, κ, the quality factor, Q, and the filling factor, η are vital in assessing the EPR spectrometer’s performance. Coupled mode theory (CMT) is used to derive general expressions for these parameters. For large permittivity the dominating factor in κ is the ratio of the DR and CV cross sectional areas rather than the dielectric constant. Thus in some cases, resonators with low dielectric constant can couple much stronger with the cavity than do resonators with a high dielectric constant. When the DR and CV frequencies are degenerate, the coupled η is the average of the two uncoupled ones. In practical EPR probes the coupled η is approximately half of that of the DR. The Q of the coupled system generally depends on the eigenvectors, uncoupled frequencies (ω1, ω2) and the individual quality factors (Q1, Q2). It is calculated for different probe configurations and found to agree with the corresponding HFSS® simulations. Provided there is a large difference between the Q1, Q2 pair and the frequencies of DR and CV are degenerate, Q is approximately equal to double the minimum of Q1 and Q2. In general, the signal enhancement ratio, I/Iempty, is obtained from Q and η. For low loss DRs it only depends on η1/η2. However, when the DR has a low Q, the uncoupled Qs are also needed. In EPR spectroscopy it is desirable to excite only a single mode. The separation between the modes, Φ, is calculated as a function of κ and Q. It is found to be significantly greater than five times the average bandwidth. Thus for practical probes, it is possible to excite one of the coupled modes without exciting the other. The CMT expressions derived in this article are quite general and are in excellent agreement with the lumped circuit approach and finite numerical simulations. Hence they can also be applied to a loop-gap resonator in a cavity. For the design effective EPR probes, one needs to consider the κ, Q and η parameters.

Medium-high frequency ultrasound and ozone based advanced oxidation for amoxicillin removal in water.

PubMed

Kıdak, Rana; Doğan, Şifa

2018-01-01

In this study, treatment of an antibiotic compound amoxicillin by medium-high frequency ultrasonic irradiation and/or ozonation has been studied. Ultrasonic irradiation process was carried out in a batch reactor for aqueous amoxicillin solutions at three different frequencies (575, 861 and 1141kHz). The applied ultrasonic power was 75W and the diffused power was calculated as 14.6W/L. The highest removal was achieved at 575kHz ultrasonic frequency (>99%) with the highest pseudo first order reaction rate constant 0.04min -1 at pH 10 but the mineralization achieved was around 10%. Presence of alkalinity and humic acid species had negative effect on the removal efficiency (50% decrease). To improve the poor outcomes, ozonation had been applied with or without ultrasound. Ozone removed the amoxicillin at a rate 50 times faster than ultrasound. Moreover, due to the synergistic effect, coupling of ozone and ultrasound gave rise to rate constant of 2.5min -1 (625 times higher than ultrasound). In the processes where ozone was used, humic acid did not show any significant effect because the rate constant was so high that ozone has easily overcome the scavenging effects of natural water constituents. Furthermore, the intermediate compounds, after the incomplete oxidation mechanisms, has been analyzed to reveal the possible degradation pathways of amoxicillin through ultrasonic irradiation and ozonation applications. The outcomes of the intermediate compounds experiments and the toxicity was investigated to give a clear explanation about the safety of the resulting solution. The relevance of all the results concluded that hybrid advanced oxidation system was the best option for amoxicillin removal. Copyright © 2017 Elsevier B.V. All rights reserved.

Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu

2014-01-21

The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents formore » a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible systems.« less

Determination of mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal.

PubMed

Soluch, Waldemar; Brzozowski, Ernest; Lysakowska, Magdalena; Sadura, Jolanta

2011-11-01

Mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal were determined. Mass density was obtained from the measured ratio of mass to volume of a cuboid. The dielectric constants were determined from the measured capacitances of an interdigital transducer (IDT) deposited on a Z-cut plate and from a parallel plate capacitor fabricated from this plate. The elastic and piezoelectric constants were determined by comparing the measured and calculated SAW velocities and electromechanical coupling coefficients on the Z- and X-cut plates. The following new constants were obtained: mass density p = 5986 kg/m(3); relative dielectric constants (at constant strain S) ε(S)(11)/ε(0) = 8.6 and ε(S)(11)/ε(0) = 10.5, where ε(0) is a dielectric constant of free space; elastic constants (at constant electric field E) C(E)(11) = 349.7, C(E)(12) = 128.1, C(E)(13) = 129.4, C(E)(33) = 430.3, and C(E)(44) = 96.5 GPa; and piezoelectric constants e(33) = 0.84, e(31) = -0.47, and e(15) = -0.41 C/m(2).

The hyperfine structure in the rotational spectra of D{sub 2}{sup 17}O and HD{sup 17}O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Puzzarini, Cristina, E-mail: cristina.puzzarini@unibo.it; Cazzoli, Gabriele; Harding, Michael E.

2015-03-28

Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing {sup 17}O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimentally determined {sup 17}O spin-rotation constants of D{sub 2}{sup 17}O andmore » HD{sup 17}O were used to derive the paramagnetic part of the corresponding nuclear magnetic shielding constants. Together with the computed diamagnetic contributions as well as the vibrational and temperature corrections, the latter constants have been employed to confirm the oxygen nuclear magnetic shielding scale, recently established on the basis of spin-rotation data for H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)].« less

Correlations among experimental and theoretical NMR data to determine the absolute stereochemistry of darcyribeirine, a pentacyclic indole alkaloid isolated from Rauvolfia grandiflora

NASA Astrophysics Data System (ADS)

Cancelieri, Náuvia Maria; Ferreira, Thiago Resende; Vieira, Ivo José Curcino; Braz-Filho, Raimundo; Piló-Veloso, Dorila; Alcântara, Antônio Flávio de Carvalho

2015-10-01

Darcyribeirine (1) is a pentacyclic indole alkaloid isolated from Rauvolfia grandiflora. Stereochemistry of 1 was previously proposed based on 1D (coupling constant data) and 2D (NOESY correlations) NMR techniques, having been established a configuration 3R, 15S, and 20R (isomer 1a). Stereoisomers of 1 (i.e., 1a-1h) can be grouped into four sets of enantiomers. Carbon chemical shifts and hydrogen coupling constants were calculated using BLYP/6-31G* theory level for the eight isomers of 1. Calculated NMR data of 1a-1h were correlated with the corresponding experimental data of 1. The best correlations between theoretical and experimental carbon chemical shift data were obtained for the set of enantiomers 1e/1f to structures in the gaseous phase and considering solvent effects (using PCM and explicit models). Similar results were obtained when the same procedure was performed to correlations between theoretical and experimental coupling constant data. Finally, optical rotation calculations indicate 1e as its absolute stereochemistry. Orbital population analysis indicates that the hydrogen bonding between N-H of 1e and DMSO is due to contributions of its frontier unoccupied molecular orbitals, mainly LUMO+1, LUMO+2, and LUMO+3.

Affine group formulation of the Standard Model coupled to gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chou, Ching-Yi, E-mail: l2897107@mail.ncku.edu.tw; Ita, Eyo, E-mail: ita@usna.edu; Soo, Chopin, E-mail: cpsoo@mail.ncku.edu.tw

In this work we apply the affine group formalism for four dimensional gravity of Lorentzian signature, which is based on Klauder’s affine algebraic program, to the formulation of the Hamiltonian constraint of the interaction of matter and all forces, including gravity with non-vanishing cosmological constant Λ, as an affine Lie algebra. We use the hermitian action of fermions coupled to gravitation and Yang–Mills theory to find the density weight one fermionic super-Hamiltonian constraint. This term, combined with the Yang–Mills and Higgs energy densities, are composed with York’s integrated time functional. The result, when combined with the imaginary part of themore » Chern–Simons functional Q, forms the affine commutation relation with the volume element V(x). Affine algebraic quantization of gravitation and matter on equal footing implies a fundamental uncertainty relation which is predicated upon a non-vanishing cosmological constant. -- Highlights: •Wheeler–DeWitt equation (WDW) quantized as affine algebra, realizing Klauder’s program. •WDW formulated for interaction of matter and all forces, including gravity, as affine algebra. •WDW features Hermitian generators in spite of fermionic content: Standard Model addressed. •Constructed a family of physical states for the full, coupled theory via affine coherent states. •Fundamental uncertainty relation, predicated on non-vanishing cosmological constant.« less

Measurement of the ratio of the inclusive 3-jet cross section to the inclusive 2-jet cross section in pp collisions at and first determination of the strong coupling constant in the TeV range

NASA Astrophysics Data System (ADS)

Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Bergauer, T.; Dragicevic, M.; Erö, J.; Fabjan, C.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Rabady, D.; Rahbaran, B.; Rohringer, C.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Taurok, A.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Alderweireldt, S.; Bansal, M.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Knutsson, A.; Luyckx, S.; Mucibello, L.; Ochesanu, S.; Roland, B.; Rougny, R.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Kalogeropoulos, A.; Keaveney, J.; Maes, M.; Olbrechts, A.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Clerbaux, B.; De Lentdecker, G.; Favart, L.; Gay, A. P. R.; Hreus, T.; Léonard, A.; Marage, P. E.; Mohammadi, A.; Reis, T.; Thomas, L.; Vander Velde, C.; Vanlaer, P.; Wang, J.; Adler, V.; Beernaert, K.; Benucci, L.; Cimmino, A.; Costantini, S.; Dildick, S.; Garcia, G.; Klein, B.; Lellouch, J.; Marinov, A.; Mccartin, J.; Ocampo Rios, A. A.; Ryckbosch, D.; Sigamani, M.; Strobbe, N.; Thyssen, F.; Tytgat, M.; Walsh, S.; Yazgan, E.; Zaganidis, N.; Basegmez, S.; Beluffi, C.; Bruno, G.; Castello, R.; Caudron, A.; Ceard, L.; Delaere, C.; du Pree, T.; Favart, D.; Forthomme, L.; Giammanco, A.; Hollar, J.; Lemaitre, V.; Liao, J.; Militaru, O.; Nuttens, C.; Pagano, D.; Pin, A.; Piotrzkowski, K.; Popov, A.; Selvaggi, M.; Vizan Garcia, J. M.; Beliy, N.; Caebergs, T.; Daubie, E.; Hammad, G. H.; Alves, G. A.; Correa Martins Junior, M.; Martins, T.; Pol, M. E.; Souza, M. H. G.; Aldá Júnior, W. L.; Carvalho, W.; Chinellato, J.; Custódio, A.; Da Costa, E. M.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Malbouisson, H.; Malek, M.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santoro, A.; Soares Jorge, L.; Sznajder, A.; Tonelli Manganote, E. J.; Vilela Pereira, A.; Anjos, T. S.; Bernardes, C. A.; Dias, F. A.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Lagana, C.; Marinho, F.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Genchev, V.; Iaydjiev, P.; Piperov, S.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Tcholakov, V.; Trayanov, R.; Vutova, M.; Dimitrov, A.; Hadjiiska, R.; Kozhuharov, V.; Litov, L.; Pavlov, B.; Petkov, P.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Jiang, C. H.; Liang, D.; Liang, S.; Meng, X.; Tao, J.; Wang, J.; Wang, X.; Wang, Z.; Xiao, H.; Xu, M.; Asawatangtrakuldee, C.; Ban, Y.; Guo, Y.; Li, Q.; Li, W.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Zhang, L.; Zou, W.; Avila, C.; Carrillo Montoya, C. A.; Gomez, J. P.; Gomez Moreno, B.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Plestina, R.; Polic, D.; Puljak, I.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Duric, S.; Kadija, K.; Luetic, J.; Mekterovic, D.; Morovic, S.; Tikvica, L.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Finger, M.; Finger, M.; Assran, Y.; Ellithi Kamel, A.; Mahmoud, M. A.; Mahrous, A.; Radi, A.; Kadastik, M.; Müntel, M.; Murumaa, M.; Raidal, M.; Rebane, L.; Tiko, A.; Eerola, P.; Fedi, G.; Voutilainen, M.; Härkönen, J.; Karimäki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Peltola, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Korpela, A.; Tuuva, T.; Besancon, M.; Choudhury, S.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. 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A.; Colafranceschi, S.; d'Enterria, D.; Dabrowski, A.; De Roeck, A.; De Visscher, S.; Di Guida, S.; Dobson, M.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Eugster, J.; Funk, W.; Georgiou, G.; Giffels, M.; Gigi, D.; Gill, K.; Giordano, D.; Girone, M.; Giunta, M.; Glege, F.; Gomez-Reino Garrido, R.; Gowdy, S.; Guida, R.; Hammer, J.; Hansen, M.; Harris, P.; Hartl, C.; Hegner, B.; Hinzmann, A.; Innocente, V.; Janot, P.; Kaadze, K.; Karavakis, E.; Kousouris, K.; Krajczar, K.; Lecoq, P.; Lee, Y.-J.; Lourenço, C.; Magini, N.; Malberti, M.; Malgeri, L.; Mannelli, M.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moser, R.; Mulders, M.; Musella, P.; Nesvold, E.; Orsini, L.; Palencia Cortezon, E.; Perez, E.; Perrozzi, L.; Petrilli, A.; Pfeiffer, A.; Pierini, M.; Pimiä, M.; Piparo, D.; Polese, G.; Quertenmont, L.; Racz, A.; Reece, W.; Rojo, J.; Rolandi, G.; Rovelli, C.; Rovere, M.; Sakulin, H.; Santanastasio, F.; Schäfer, C.; Schwick, C.; Segoni, I.; Sekmen, S.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Stoye, M.; Tsirou, A.; Veres, G. I.; Vlimant, J. R.; Wöhri, H. K.; Worm, S. D.; Zeuner, W. D.; Bertl, W.; Deiters, K.; Erdmann, W.; Gabathuler, K.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; König, S.; Kotlinski, D.; Langenegger, U.; Meier, F.; Renker, D.; Rohe, T.; Bachmair, F.; Bäni, L.; Bortignon, P.; Buchmann, M. A.; Casal, B.; Chanon, N.; Deisher, A.; Dissertori, G.; Dittmar, M.; Donegà, M.; Dünser, M.; Eller, P.; Grab, C.; Hits, D.; Lecomte, P.; Lustermann, W.; Marini, A. C.; Martinez Ruiz del Arbol, P.; Mohr, N.; Moortgat, F.; Nägeli, C.; Nef, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pape, L.; Pauss, F.; Peruzzi, M.; Ronga, F. J.; Rossini, M.; Sala, L.; Sanchez, A. K.; Starodumov, A.; Stieger, B.; Takahashi, M.; Tauscher, L.; Thea, A.; Theofilatos, K.; Treille, D.; Urscheler, C.; Wallny, R.; Weber, H. A.; Amsler, C.; Chiochia, V.; Favaro, C.; Ivova Rikova, M.; Kilminster, B.; Millan Mejias, B.; Otiougova, P.; Robmann, P.; Snoek, H.; Taroni, S.; Tupputi, S.; Verzetti, M.; Cardaci, M.; Chen, K. H.; Ferro, C.; Kuo, C. M.; Li, S. W.; Lin, W.; Lu, Y. J.; Volpe, R.; Yu, S. S.; Bartalini, P.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Dietz, C.; Grundler, U.; Hou, W.-S.; Hsiung, Y.; Kao, K. Y.; Lei, Y. J.; Lu, R.-S.; Majumder, D.; Petrakou, E.; Shi, X.; Shiu, J. G.; Tzeng, Y. M.; Wang, M.; Asavapibhop, B.; Suwonjandee, N.; Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Kayis Topaksu, A.; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sogut, K.; Sunar Cerci, D.; Tali, B.; Topakli, H.; Vergili, M.; Akin, I. V.; Aliev, T.; Bilin, B.; Bilmis, S.; Deniz, M.; Gamsizkan, H.; Guler, A. M.; Karapinar, G.; Ocalan, K.; Ozpineci, A.; Serin, M.; Sever, R.; Surat, U. E.; Yalvac, M.; Zeyrek, M.; Gülmez, E.; Isildak, B.; Kaya, M.; Kaya, O.; Ozkorucuklu, S.; Sonmez, N.; Bahtiyar, H.; Barlas, E.; Cankocak, K.; Günaydin, Y. O.; Vardarlı, F. I.; Yücel, M.; Levchuk, L.; Sorokin, P.; Brooke, J. J.; Clement, E.; Cussans, D.; Flacher, H.; Frazier, R.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Kreczko, L.; Metson, S.; Newbold, D. M.; Nirunpong, K.; Poll, A.; Senkin, S.; Smith, V. J.; Williams, T.; Basso, L.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Jackson, J.; Olaiya, E.; Petyt, D.; Radburn-Smith, B. C.; Shepherd-Themistocleous, C. H.; Tomalin, I. R.; Womersley, W. J.; Bainbridge, R.; Buchmuller, O.; Burton, D.; Colling, D.; Cripps, N.; Cutajar, M.; Dauncey, P.; Davies, G.; Della Negra, M.; Ferguson, W.; Fulcher, J.; Futyan, D.; Gilbert, A.; Guneratne Bryer, A.; Hall, G.; Hatherell, Z.; Hays, J.; Iles, G.; Jarvis, M.; Karapostoli, G.; Kenzie, M.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A.-M.; Marrouche, J.; Mathias, B.; Nandi, R.; Nash, J.; Nikitenko, A.; Pela, J.; Pesaresi, M.; Petridis, K.; Pioppi, M.; Raymond, D. M.; Rogerson, S.; Rose, A.; Seez, C.; Sharp, P.; Sparrow, A.; Tapper, A.; Vazquez Acosta, M.; Virdee, T.; Wakefield, S.; Wardle, N.; Whyntie, T.; Chadwick, M.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leggat, D.; Leslie, D.; Martin, W.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.; Dittmann, J.; Hatakeyama, K.; Kasmi, A.; Liu, H.; Scarborough, T.; Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.; Avetisyan, A.; Bose, T.; Fantasia, C.; Heister, A.; Lawson, P.; Lazic, D.; Rohlf, J.; Sperka, D.; John, J. St.; Sulak, L.; Alimena, J.; Bhattacharya, S.; Christopher, G.; Cutts, D.; Demiragli, Z.; Ferapontov, A.; Garabedian, A.; Heintz, U.; Kukartsev, G.; Laird, E.; Landsberg, G.; Luk, M.; Narain, M.; Segala, M.; Sinthuprasith, T.; Speer, T.; Breedon, R.; Breto, G.; Calderon De La Barca Sanchez, M.; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Gardner, M.; Houtz, R.; Ko, W.; Kopecky, A.; Lander, R.; Mall, O.; Miceli, T.; Nelson, R.; Pellett, D.; Ricci-Tam, F.; Rutherford, B.; Searle, M.; Smith, J.; Squires, M.; Tripathi, M.; Wilbur, S.; Yohay, R.; Andreev, V.; Cline, D.; Cousins, R.; Erhan, S.; Everaerts, P.; Farrell, C.; Felcini, M.; Hauser, J.; Ignatenko, M.; Jarvis, C.; Rakness, G.; Schlein, P.; Takasugi, E.; Traczyk, P.; Valuev, V.; Weber, M.; Babb, J.; Clare, R.; Dinardo, M. E.; Ellison, J.; Gary, J. W.; Giordano, F.; Hanson, G.; Liu, H.; Long, O. R.; Luthra, A.; Nguyen, H.; Paramesvaran, S.; Sturdy, J.; Sumowidagdo, S.; Wilken, R.; Wimpenny, S.; Andrews, W.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; Evans, D.; Holzner, A.; Kelley, R.; Lebourgeois, M.; Letts, J.; Macneill, I.; Mangano, B.; Padhi, S.; Palmer, C.; Petrucciani, G.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Wasserbaech, S.; Würthwein, F.; Yagil, A.; Yoo, J.; Barge, D.; Bellan, R.; Campagnari, C.; D'Alfonso, M.; Danielson, T.; Flowers, K.; Geffert, P.; George, C.; Golf, F.; Incandela, J.; Justus, C.; Kalavase, P.; Kovalskyi, D.; Krutelyov, V.; Lowette, S.; Magaña Villalba, R.; Mccoll, N.; Pavlunin, V.; Ribnik, J.; Richman, J.; Rossin, R.; Stuart, D.; To, W.; West, C.; Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Di Marco, E.; Duarte, J.; Kcira, D.; Ma, Y.; Mott, A.; Newman, H. B.; Rogan, C.; Spiropulu, M.; Timciuc, V.; Veverka, J.; Wilkinson, R.; Xie, S.; Yang, Y.; Zhu, R. Y.; Azzolini, V.; Calamba, A.; Carroll, R.; Ferguson, T.; Iiyama, Y.; Jang, D. W.; Liu, Y. F.; Paulini, M.; Russ, J.; Vogel, H.; Vorobiev, I.; Cumalat, J. P.; Drell, B. R.; Ford, W. T.; Gaz, A.; Luiggi Lopez, E.; Nauenberg, U.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Alexander, J.; Chatterjee, A.; Eggert, N.; Gibbons, L. K.; Hopkins, W.; Khukhunaishvili, A.; Kreis, B.; Mirman, N.; Nicolas Kaufman, G.; Patterson, J. R.; Ryd, A.; Salvati, E.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Weng, Y.; Winstrom, L.; Wittich, P.; Winn, D.; Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Burkett, K.; Butler, J. N.; Chetluru, V.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gao, Y.; Gottschalk, E.; Gray, L.; Green, D.; Gutsche, O.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kunori, S.; Kwan, S.; Linacre, J.; Lincoln, D.; Lipton, R.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Martinez Outschoorn, V. I.; Maruyama, S.; Mason, D.; McBride, P.; Mishra, K.; Mrenna, S.; Musienko, Y.; Newman-Holmes, C.; O'Dell, V.; Prokofyev, O.; Sexton-Kennedy, E.; Sharma, S.; Spalding, W. J.; Spiegel, L.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitmore, J.; Wu, W.; Yang, F.; Yun, J. C.; Acosta, D.; Avery, P.; Bourilkov, D.; Chen, M.; Cheng, T.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Dobur, D.; Drozdetskiy, A.; Field, R. D.; Fisher, M.; Fu, Y.; Furic, I. K.; Hugon, J.; Kim, B.; Konigsberg, J.; Korytov, A.; Kropivnitskaya, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Milenovic, P.; Mitselmakher, G.; Muniz, L.; Remington, R.; Rinkevicius, A.; Skhirtladze, N.; Snowball, M.; Yelton, J.; Zakaria, M.; Gaultney, V.; Hewamanage, S.; Lebolo, L. M.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.; Adams, T.; Askew, A.; Bochenek, J.; Chen, J.; Diamond, B.; Gleyzer, S. V.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Prosper, H.; Veeraraghavan, V.; Weinberg, M.; Baarmand, M. M.; Dorney, B.; Hohlmann, M.; Kalakhety, H.; Yumiceva, F.; Adams, M. R.; Apanasevich, L.; Bazterra, V. E.; Betts, R. R.; Bucinskaite, I.; Callner, J.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Kurt, P.; Lacroix, F.; Moon, D. H.; O'Brien, C.; Silkworth, C.; Strom, D.; Turner, P.; Varelas, N.; Akgun, U.; Albayrak, E. A.; Bilki, B.; Clarida, W.; Dilsiz, K.; Duru, F.; Griffiths, S.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Newsom, C. R.; Ogul, H.; Onel, Y.; Ozok, F.; Sen, S.; Tan, P.; Tiras, E.; Wetzel, J.; Yetkin, T.; Yi, K.; Barnett, B. A.; Blumenfeld, B.; Bolognesi, S.; Fehling, D.; Giurgiu, G.; Gritsan, A. V.; Hu, G.; Maksimovic, P.; Swartz, M.; Whitbeck, A.; Baringer, P.; Bean, A.; Benelli, G.; Kenny, R. P., III; Murray, M.; Noonan, D.; Sanders, S.; Stringer, R.; Wood, J. S.; Barfuss, A. F.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Shrestha, S.; Svintradze, I.; Gronberg, J.; Lange, D.; Rebassoo, F.; Wright, D.; Baden, A.; Calvert, B.; Eno, S. C.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kolberg, T.; Lu, Y.; Marionneau, M.; Mignerey, A. C.; Pedro, K.; Peterman, A.; Skuja, A.; Temple, J.; Tonjes, M. B.; Tonwar, S. C.; Apyan, A.; Bauer, G.; Busza, W.; Butz, E.; Cali, I. A.; Chan, M.; Dutta, V.; Gomez Ceballos, G.; Goncharov, M.; Kim, Y.; Klute, M.; Lai, Y. S.; Levin, A.; Luckey, P. D.; Ma, T.; Nahn, S.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Stephans, G. S. F.; Stöckli, F.; Sumorok, K.; Sung, K.; Velicanu, D.; Wolf, R.; Wyslouch, B.; Yang, M.; Yilmaz, Y.; Yoon, A. S.; Zanetti, M.; Zhukova, V.; Dahmes, B.; De Benedetti, A.; Franzoni, G.; Gude, A.; Haupt, J.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rusack, R.; Sasseville, M.; Singovsky, A.; Tambe, N.; Turkewitz, J.; Cremaldi, L. M.; Kroeger, R.; Perera, L.; Rahmat, R.; Sanders, D. A.; Summers, D.; Avdeeva, E.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Eads, M.; Gonzalez Suarez, R.; Keller, J.; Kravchenko, I.; Lazo-Flores, J.; Malik, S.; Snow, G. R.; Dolen, J.; Godshalk, A.; Iashvili, I.; Jain, S.; Kharchilava, A.; Kumar, A.; Rappoccio, S.; Wan, Z.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Haley, J.; Nash, D.; Orimoto, T.; Trocino, D.; Wood, D.; Zhang, J.; Anastassov, A.; Hahn, K. A.; Kubik, A.; Lusito, L.; Mucia, N.; Odell, N.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Velasco, M.; Won, S.; Berry, D.; Brinkerhoff, A.; Chan, K. M.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kolb, J.; Lannon, K.; Luo, W.; Lynch, S.; Marinelli, N.; Morse, D. M.; Pearson, T.; Planer, M.; Ruchti, R.; Slaunwhite, J.; Valls, N.; Wayne, M.; Wolf, M.; Antonelli, L.; Bylsma, B.; Durkin, L. S.; Hill, C.; Hughes, R.; Kotov, K.; Ling, T. Y.; Puigh, D.; Rodenburg, M.; Smith, G.; Vuosalo, C.; Williams, G.; Winer, B. L.; Wolfe, H.; Berry, E.; Elmer, P.; Halyo, V.; Hebda, P.; Hegeman, J.; Hunt, A.; Jindal, P.; Koay, S. A.; Lopes Pegna, D.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroué, P.; Quan, X.; Raval, A.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zenz, S. C.; Zuranski, A.; Brownson, E.; Lopez, A.; Mendez, H.; Ramirez Vargas, J. E.; Alagoz, E.; Benedetti, D.; Bolla, G.; Bortoletto, D.; De Mattia, M.; Everett, A.; Hu, Z.; Jones, M.; Jung, K.; Koybasi, O.; Kress, M.; Leonardo, N.; Maroussov, V.; Merkel, P.; Miller, D. H.; Neumeister, N.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Vidal Marono, M.; Wang, F.; Xu, L.; Yoo, H. D.; Zablocki, J.; Zheng, Y.; Guragain, S.; Parashar, N.; Adair, A.; Akgun, B.; Ecklund, K. M.; Geurts, F. J. M.; Li, W.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.; Betchart, B.; Bodek, A.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Ferbel, T.; Garcia-Bellido, A.; Goldenzweig, P.; Han, J.; Harel, A.; Miner, D. C.; Petrillo, G.; Vishnevskiy, D.; Zielinski, M.; Bhatti, A.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Lungu, G.; Malik, S.; Mesropian, C.; Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Rekovic, V.; Robles, J.; Rose, K.; Salur, S.; Schnetzer, S.; Seitz, C.; Somalwar, S.; Stone, R.; Thomas, S.; Walker, M.; Cerizza, G.; Hollingsworth, M.; Spanier, S.; Yang, Z. C.; York, A.; Eusebi, R.; Flanagan, W.; Gilmore, J.; Kamon, T.; Khotilovich, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Safonov, A.; Sakuma, T.; Suarez, I.; Tatarinov, A.; Toback, D.; Akchurin, N.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Jeong, C.; Kovitanggoon, K.; Lee, S. W.; Libeiro, T.; Volobouev, I.; Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Johns, W.; Maguire, C.; Mao, Y.; Melo, A.; Sharma, M.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Arenton, M. W.; Boutle, S.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Lin, C.; Neu, C.; Wood, J.; Gollapinni, S.; Harr, R.; Karchin, P. E.; Kottachchi Kankanamge Don, C.; Lamichhane, P.; Sakharov, A.; Anderson, M.; Belknap, D. A.; Borrello, L.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Friis, E.; Grogg, K. S.; Grothe, M.; Hall-Wilton, R.; Herndon, M.; Hervé, A.; Klabbers, P.; Klukas, J.; Lanaro, A.; Lazaridis, C.; Loveless, R.; Mohapatra, A.; Mozer, M. U.; Ojalvo, I.; Pierro, G. A.; Ross, I.; Savin, A.; Smith, W. H.; Swanson, J.

2013-10-01

A measurement is presented of the ratio of the inclusive 3-jet cross section to the inclusive 2-jet cross section as a function of the average transverse momentum, , of the two leading jets in the event. The data sample was collected during 2011 at a proton-proton centre-of-mass energy of 7 TeV with the CMS detector at the LHC, corresponding to an integrated luminosity of 5.0 fb-1. The strong coupling constant at the scale of the Z boson mass is determined to be α S ( M Z)=0.1148±0.0014 (exp.)±0.0018 (PDF)±0.0050(theory), by comparing the ratio in the range to the predictions of perturbative QCD at next-to-leading order. This is the first determination of α S ( M Z) from measurements at momentum scales beyond 0.6 TeV. The predicted ratio depends only indirectly on the evolution of the parton distribution functions of the proton such that this measurement also serves as a test of the evolution of the strong coupling constant. No deviation from the expected behaviour is observed.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

NASA Astrophysics Data System (ADS)

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-01

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

PubMed

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-14

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Sensitivity of measurement-based purification processes to inner interactions

NASA Astrophysics Data System (ADS)

Militello, Benedetto; Napoli, Anna

2018-02-01

The sensitivity of a repeated measurement-based purification scheme to additional undesired couplings is analyzed, focusing on the very simple and archetypical system consisting of two two-level systems interacting with a repeatedly measured one. Several regimes are considered and in the strong coupling limit (i.e., when the coupling constant of the undesired interaction is very large) the occurrence of a quantum Zeno effect is proven to dramatically jeopardize the efficiency of the purification process.

Superconductivity induced by flexural modes in non-σh-symmetric Dirac-like two-dimensional materials: A theoretical study for silicene and germanene

NASA Astrophysics Data System (ADS)

Fischetti, Massimo V.; Polley, Arup

2018-04-01

In two-dimensional crystals that lack symmetry under reflections on the horizontal plane of the lattice (non-σh-symmetric), electrons can couple to flexural modes (ZA phonons) at first order. We show that in materials of this type that also exhibit a Dirac-like electron dispersion, the strong coupling can result in electron pairing mediated by these phonons, as long as the flexural modes are not damped or suppressed by additional interactions with a supporting substrate or gate insulator. We consider several models: The weak-coupling limit, which is applicable only in the case of gapped and parabolic materials, like stanene and HfSe2, thanks to the weak coupling; the full gap-equation, solved using the constant-gap approximation and considering statically screened interactions; its extensions to energy-dependent gap and to dynamic screening. We argue that in the case of silicene and germanene superconductivity mediated by this process can exhibit a critical temperature of a few degrees K, or even a few tens of degrees K when accounting for the effect of a high-dielectric-constant environment. We conclude that the electron/flexural-modes coupling should be included in studies of possible superconductivity in non-σh-symmetric two-dimensional crystals, even if alternative forms of coupling are considered.

Use of magnetic circular dichroism to study dinuclear metallohydrolases and the corresponding biomimetics.

PubMed

Larrabee, James A; Schenk, Gerhard; Mitić, Nataša; Riley, Mark J

2015-09-01

Magnetic circular dichroism (MCD) is a convenient technique for providing structural and mechanistic insight into enzymatic systems in solution. The focus of this review is on aspects of geometric and electronic structure that can be determined by MCD, and how this method can further our understanding of enzymatic mechanisms. Dinuclear Co(II) systems that catalyse hydrolytic reactions were selected to illustrate the approach. These systems all contain active sites with similar structures consisting of two Co(II) ions bridged by one or two carboxylates and a water or hydroxide. In most of these active sites one Co(II) is five-coordinate and one is six-coordinate, with differing binding affinities. It is shown how MCD can be used to determine which binding site--five or six-coordinate--has the greater affinity. Importantly, zero-field-splitting data and magnetic exchange coupling constants may be determined from the temperature and field dependence of MCD data. The relevance of these data to the function of the enzymatic systems is discussed.

The AdS{sub 5}xS{sup 5} superstring worldsheet S matrix and crossing symmetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Janik, Romuald A.

2006-04-15

An S matrix satisfying the Yang-Baxter equation with symmetries relevant to the AdS{sub 5}xS{sup 5} superstring recently has been determined up to an unknown scalar factor. Such scalar factors are typically fixed using crossing relations; however, due to the lack of conventional relativistic invariance, in this case its determination remained an open problem. In this paper we propose an algebraic way to implement crossing relations for the AdS{sub 5}xS{sup 5} superstring worldsheet S matrix. We base our construction on a Hopf-algebraic formulation of crossing in terms of the antipode and introduce generalized rapidities living on the universal cover of themore » parameter space which is constructed through an auxillary, coupling-constant dependent, elliptic curve. We determine the crossing transformation and write functional equations for the scalar factor of the S matrix in the generalized rapidity plane.« less

Thermodynamic phase transition in the rainbow Schwarzschild black hole

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gim, Yongwan; Kim, Wontae, E-mail: yongwan89@sogang.ac.kr, E-mail: wtkim@sogang.ac.kr

2014-10-01

We study the thermodynamic phase transition in the rainbow Schwarzschild black hole where the metric depends on the energy of the test particle. Identifying the black hole temperature with the energy from the modified dispersion relation, we obtain the modified entropy and thermodynamic energy along with the modified local temperature in the cavity to provide well defined black hole states. It is found that apart from the conventional critical temperature related to Hawking-Page phase transition there appears an additional critical temperature which is of relevance to the existence of a locally stable tiny black hole; however, the off-shell free energymore » tells us that this black hole should eventually tunnel into the stable large black hole. Finally, we discuss the reason why the temperature near the horizon is finite in the rainbow black hole by employing the running gravitational coupling constant, whereas it is divergent near the horizon in the ordinary Schwarzschild black hole.« less

Structural and spectroscopic characterization of various isotopologues of 2-hydroxyacetonitrile using highly correlated ab initio methods

NASA Astrophysics Data System (ADS)

Dalbouha, Samira; Domínguez-Gómez, Rosa M.; Senent, Maria Luisa

2017-06-01

Various isotopologues of 2-hydroxyacetonitrile (OHCH2CN), a detectable astrophysical molecule, are characterized using explicitly correlated coupled cluster theory (CCSD(T)-F12/AVTZ-F12). Rovibrational parameters and far infrared transitions are computed to help the interpretation of the rotational spectra and radioastronomical observations. OHCH2CN displays non-rigid properties. The OH internal rotation intertransforms two conformers, gauche and trans, whose energy separation reaches 1.41 kcal/mol. The process is restricted by energy barriers of V t = 645 cm-1 and V g → g = 425 cm-1. Isotopic effects on the rotational constants and on the torsional energy levels are evaluated for isotopic varieties containing the most abundant cosmological isotopes (13C, 18C, 15N and D). Effects are relevant for ODCH2CN where the ground vibrational state splits in two components separated by 0.51 cm-1. This gap has been evaluated to be 3.20 cm-1 for the main isotopologue.

Interacting dark energy: Dynamical system analysis

NASA Astrophysics Data System (ADS)

Golchin, Hanif; Jamali, Sara; Ebrahimi, Esmaeil

We investigate the impacts of interaction between dark matter (DM) and dark energy (DE) in the context of two DE models, holographic (HDE) and ghost dark energy (GDE). In fact, using the dynamical system analysis, we obtain the cosmological consequence of several interactions, considering all relevant component of universe, i.e. matter (dark and luminous), radiation and DE. Studying the phase space for all interactions in detail, we show the existence of unstable matter-dominated and stable DE-dominated phases. We also show that linear interactions suffer from the absence of standard radiation-dominated epoch. Interestingly, this failure resolved by adding the nonlinear interactions to the models. We find an upper bound for the value of the coupling constant of the interaction between DM and DE as b < 0.57in the case of holographic model, and b < 0.61 in the case of GDE model, to result in a cosmological viable matter-dominated epoch. More specifically, this bound is vital to satisfy instability and deceleration of matter-dominated epoch.

Rotational Spectra of Adrenaline and Noradrenaline

NASA Astrophysics Data System (ADS)

Cortijo, V.; López, J. C.; Alonso, J. L.

2009-06-01

The emergence of Laser Ablation Molecular Beam Fourier Transform Microwave (LA-MB-FTMW) spectroscopy has rendered accessible the gas-phase study of solid biomolecules with high melting points. Among the biomolecules to benefit from this technique, neurotransmitters have received special attention due to the lack of experimental information and their biological relevance. As a continuation of the we present the study of adrenaline and noradrenaline. The comparison between the experimental rotational and ^{14}N nuclear quadrupole coupling constants and those calculated ab initio provide a definitive test for molecular structures and confirm unambiguously the identification of four conformers of adrenaline and three conformers of noradrenaline. Their relative population in the jet has been evaluated by relative intensity measurements of selected rotational transitions. The most abundant conformer in both neurotransmitters present an extended AG configuration with a O-H\\cdotsN hydrogen bond in the side chain. J.L. Alonso, M.E. Sanz, J.C. López and V. Cortijo, J. Am. Chem. Soc. (in press), 2009

Omnidirectional spin-wave nanograting coupler

PubMed Central

Yu, Haiming; Duerr, G.; Huber, R.; Bahr, M.; Schwarze, T.; Brandl, F.; Grundler, D.

2013-01-01

Magnonics as an emerging nanotechnology offers functionalities beyond current semiconductor technology. Spin waves used in cellular nonlinear networks are expected to speed up technologically, demanding tasks such as image processing and speech recognition at low power consumption. However, efficient coupling to microelectronics poses a vital challenge. Previously developed techniques for spin-wave excitation (for example, by using parametric pumping in a cavity) may not allow for the relevant downscaling or provide only individual point-like sources. Here we demonstrate that a grating coupler of periodically nanostructured magnets provokes multidirectional emission of short-wavelength spin waves with giantly enhanced amplitude compared with a bare microwave antenna. Exploring the dependence on ferromagnetic materials, lattice constants and the applied magnetic field, we find the magnonic grating coupler to be more versatile compared with gratings in photonics and plasmonics. Our results allow one to convert, in particular, straight microwave antennas into omnidirectional emitters for short-wavelength spin waves, which are key to cellular nonlinear networks and integrated magnonics. PMID:24189978

Thermal behavior of Charmonium in the vector channel from QCD sum rules

NASA Astrophysics Data System (ADS)

Dominguez, C. A.; Loewe, M.; Rojas, J. C.; Zhang, Y.

2010-11-01

The thermal evolution of the hadronic parameters of charmonium in the vector channel, i.e. the J/Ψ resonance mass, coupling (leptonic decay constant), total width, and continuum threshold are analyzed in the framework of thermal Hilbert moment QCD sum rules. The continuum threshold s0 has the same behavior as in all other hadronic channels, i.e. it decreases with increasing temperature until the PQCD threshold s0 = 4mQ2 is reached at T≃1.22Tc (mQ is the charm quark mass). The other hadronic parameters behave in a very different way from those of light-light and heavy-light quark systems. The J/Ψ mass is essentially constant in a wide range of temperatures, while the total width grows with temperature up to T≃1.04Tc beyond which it decreases sharply with increasing T. The resonance coupling is also initially constant beginning to increase monotonically around T≃Tc. This behavior of the total width and of the leptonic decay constant is a strong indication that the J/Ψ resonance might survive beyond the critical temperature for deconfinement, in agreement with some recent lattice QCD results.

Constant-pH molecular dynamics using stochastic titration

NASA Astrophysics Data System (ADS)

Baptista, António M.; Teixeira, Vitor H.; Soares, Cláudio M.

2002-09-01

A new method is proposed for performing constant-pH molecular dynamics (MD) simulations, that is, MD simulations where pH is one of the external thermodynamic parameters, like the temperature or the pressure. The protonation state of each titrable site in the solute is allowed to change during a molecular mechanics (MM) MD simulation, the new states being obtained from a combination of continuum electrostatics (CE) calculations and Monte Carlo (MC) simulation of protonation equilibrium. The coupling between the MM/MD and CE/MC algorithms is done in a way that ensures a proper Markov chain, sampling from the intended semigrand canonical distribution. This stochastic titration method is applied to succinic acid, aimed at illustrating the method and examining the choice of its adjustable parameters. The complete titration of succinic acid, using constant-pH MD simulations at different pH values, gives a clear picture of the coupling between the trans/gauche isomerization and the protonation process, making it possible to reconcile some apparently contradictory results of previous studies. The present constant-pH MD method is shown to require a moderate increase of computational cost when compared to the usual MD method.

Gendered power in cultural contexts: Part I. Immigrant couples.

PubMed

Maciel, Jose A; Van Putten, Zanetta; Knudson-Martin, Carmen

2009-03-01

Immigration is a world-wide phenomenon and practitioners are increasingly called on to work with issues related to it. The authors examine the experience of couples who are immigrants to the United States in regard to gender and power issues. Although the study limited participation to one religious group in order to hold that aspect of culture and gender attitudes constant, the experiences of these couples help to make visible the link between microlevel couple interaction and larger social processes. The results show how the couples manage a delicate balance between the push for gender change and avoiding too much conflict as male power is challenged.

Jahn-Teller effect versus Hund's rule coupling in C60N-

NASA Astrophysics Data System (ADS)

Wehrli, S.; Sigrist, M.

2007-09-01

We propose variational states for the ground state and the low-energy collective rotator excitations in negatively charged C60N- ions (N=1,…,5) . The approach includes the linear electron-phonon coupling and the Coulomb interaction on the same level. The electron-phonon coupling is treated within the effective mode approximation which yields the linear t1u⊗Hg Jahn-Teller problem whereas the Coulomb interaction gives rise to Hund’s rule coupling for N=2,3,4 . The Hamiltonian has accidental SO(3) symmetry which allows an elegant formulation in terms of angular momenta. Trial states are constructed from coherent states and using projection operators onto angular momentum subspaces which results in good variational states for the complete parameter range. The evaluation of the corresponding energies is to a large extent analytical. We use the approach for a detailed analysis of the competition between Jahn-Teller effect and Hund’s rule coupling, which determines the spin state for N=2,3,4 . We calculate the low-spin-high-spin gap for N=2,3,4 as a function of the Hund’s rule coupling constant J . We find that the experimentally measured gaps suggest a coupling constant in the range J=60-80meV . Using a finite value for J , we recalculate the ground state energies of the C60N- ions and find that the Jahn-Teller energy gain is partly counterbalanced by the Hund’s rule coupling. In particular, the ground state energies for N=2,3,4 are almost equal.

Positive Affect Modulates Flexibility and Evaluative Control

ERIC Educational Resources Information Center

van Wouwe, Nelleke C.; Band, Guido P. H.; Ridderinkhof, K. Richard

2011-01-01

The ability to interact with a constantly changing environment requires a balance between maintaining the currently relevant working memory content and being sensitive to potentially relevant new information that should be given priority access to working memory. Mesocortical dopamine projections to frontal brain areas modulate working memory…

Quantum Cause of Gravity Waves and Dark Matter

NASA Astrophysics Data System (ADS)

Goradia, Shantilal; Goradia Team

2016-09-01

Per Einstein's theory mass tells space how to curve and space tells mass how to move. How do they tell''? The question boils down to information created by quantum particles blinking ON and OFF analogous to `Ying and Yang' or some more complex ways that may include dark matter. If not, what creates curvature of space-time? Consciousness, dark matter, quantum physics, uncertainty principle, constants of nature like strong coupling, fine structure constant, cosmological constant introduced by Einstein, information, gravitation etc. are fundamentally consequences of that ONE TOE. Vedic philosophers, who impressed Schrodinger so much, called it ATMA split in the categories of AnuAtma (particle soul), JivAtma (life soul) and ParamAtma (Omnipresent soul) which we relate to quantum physics, biology and cosmology. There is no separate TOE for any one thing. The long range relativistic propagations of the strong and weak couplings of the microscopic black holes in are just gravity waves. What else could they be?

Collective almost synchronisation in complex networks.

PubMed

Baptista, Murilo S; Ren, Hai-Peng; Swarts, Johen C M; Carareto, Rodrigo; Nijmeijer, Henk; Grebogi, Celso

2012-01-01

This work introduces the phenomenon of Collective Almost Synchronisation (CAS), which describes a universal way of how patterns can appear in complex networks for small coupling strengths. The CAS phenomenon appears due to the existence of an approximately constant local mean field and is characterised by having nodes with trajectories evolving around periodic stable orbits. Common notion based on statistical knowledge would lead one to interpret the appearance of a local constant mean field as a consequence of the fact that the behaviour of each node is not correlated to the behaviours of the others. Contrary to this common notion, we show that various well known weaker forms of synchronisation (almost, time-lag, phase synchronisation, and generalised synchronisation) appear as a result of the onset of an almost constant local mean field. If the memory is formed in a brain by minimising the coupling strength among neurons and maximising the number of possible patterns, then the CAS phenomenon is a plausible explanation for it.

Collective Almost Synchronisation in Complex Networks

PubMed Central

Baptista, Murilo S.; Ren, Hai-Peng; Swarts, Johen C. M.; Carareto, Rodrigo; Nijmeijer, Henk; Grebogi, Celso

2012-01-01

This work introduces the phenomenon of Collective Almost Synchronisation (CAS), which describes a universal way of how patterns can appear in complex networks for small coupling strengths. The CAS phenomenon appears due to the existence of an approximately constant local mean field and is characterised by having nodes with trajectories evolving around periodic stable orbits. Common notion based on statistical knowledge would lead one to interpret the appearance of a local constant mean field as a consequence of the fact that the behaviour of each node is not correlated to the behaviours of the others. Contrary to this common notion, we show that various well known weaker forms of synchronisation (almost, time-lag, phase synchronisation, and generalised synchronisation) appear as a result of the onset of an almost constant local mean field. If the memory is formed in a brain by minimising the coupling strength among neurons and maximising the number of possible patterns, then the CAS phenomenon is a plausible explanation for it. PMID:23144851

Localization on Quantum Graphs with Random Vertex Couplings

NASA Astrophysics Data System (ADS)

Klopp, Frédéric; Pankrashkin, Konstantin

2008-05-01

We consider Schrödinger operators on a class of periodic quantum graphs with randomly distributed Kirchhoff coupling constants at all vertices. We obtain necessary conditions for localization on quantum graphs in terms of finite volume criteria for some energy-dependent discrete Hamiltonians. These conditions hold in the strong disorder limit and at the spectral edges.

Periodic density modulation for quasi-phase-matching of optical frequency conversion is inefficient under shallow focusing and constant ambient pressure.

PubMed

Hadas, Itai; Bahabad, Alon

2016-09-01

The two main mechanisms of a periodic density modulation relevant to nonlinear optical conversion in a gas medium are spatial modulations of the index of refraction and of the number of emitters. For a one-dimensional model neglecting focusing and using a constant ambient pressure, it is shown theoretically and demonstrated numerically that the effects of these two mechanisms during frequency conversion cancel each other exactly. Under the considered conditions, this makes density modulation inefficient for quasi-phase-matching an optical frequency conversion process. This result is particularly relevant for high-order harmonic generation.

To Exist as a Case Manager Is to Constantly Change; to Be Successful, You Must Constantly Adapt.

PubMed

Tahan, Hussein M

Change is inevitable whether in personal or professional lives. Case management practice is always evolving on the basis of the dynamic nature of the U.S. health care environment. Effective case managers are those who possess an adaptive mind-set, recognize the importance to change to maintain success, and remain relevant. They also demonstrate a sense of accountability and responsibility for own learning, professional development, and acquisition of new skills and knowledge. This editorial discusses the nature of change and adaptation and presents key strategies for case managers to remain relevant and effective in dynamic practice environments.

Exploration of two-enzyme coupled catalysis system using scanning electrochemical microscopy.

PubMed

Wu, Zeng-Qiang; Jia, Wen-Zhi; Wang, Kang; Xu, Jing-Juan; Chen, Hong-Yuan; Xia, Xing-Hua

2012-12-18

In biological metabolism, a given metabolic process usually occurs via a group of enzymes working together in sequential pathways. To explore the metabolism mechanism requires the understanding of the multienzyme coupled catalysis systems. In this paper, an approach has been proposed to study the kinetics of a two-enzyme coupled reaction using SECM combining numerical simulations. Acetylcholine esterase and choline oxidase are immobilized on cysteamine self-assembled monolayers on tip and substrate gold electrodes of SECM via electrostatic interactions, respectively. The reaction kinetics of this two-enzyme coupled system upon various separation distance precisely regulated by SECM are measured. An overall apparent Michaelis-Menten constant of this enzyme cascade is thus measured as 2.97 mM at an optimal tip-substrate gap distance of 18 μm. Then, a kinetic model of this enzyme cascade is established for evaluating the kinetic parameters of individual enzyme by using the finite element method. The simulated results demonstrate the choline oxidase catalytic reaction is the rate determining step of this enzyme cascade. The Michaelis-Menten constant of acetylcholine esterase is evaluated as 1.8 mM. This study offers a promising approach to exploring mechanism of other two-enzyme coupled reactions in biological system and would promote the development of biosensors and enzyme-based logic systems.

Observation of a Moderate Strength Interaction of Hydrogen with a Coinage Metal Halide: the Rotational Spectrum and Structure of the {p}{-H}_2{-CuCl} and {o}{-H}_2{-CuCl} Complexes

NASA Astrophysics Data System (ADS)

Pickett, Herbert M.; Obenchain, Daniel A.; Grubbs, G. S. Grubbs, Ii; Novick, Stewart E.

2013-06-01

Rotational transitions of the p-H_2-CuCl and o-H_2-CuCl have been observed on a laser ablation equipped FTMW cavity instrument. Computational studies preformed using the APFD density functional and MP2 level of theory were used to predict the structure of the p-H_2-CuCl. Measurements from the J=1-0 to the J=3-2 transitions were used to determine the rotational constants, centrifugal distortion constants, and quadrupole coupling constants for multiple isotopologues of the p-H_2-CuCl species. Similar constants, including spin-spin coupling constants, have also been determined for the o-H_2-CuCl species for the J=2-1 and the J=3-2 transitions. The eQq of the copper in p-H_2-^{63}Cu^{35}Cl was found to be 52.058(2) MHz, a change from the monomer ^{63}Cu^{35}Cl value of 16.1712(24) MHz. A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. J. Throssell. Chem. Theor. Comp. 8 (2012) 4989. K. D. Hensel, C. Styger, W. Jager, A. J. Merer, and M. C. L. Gerry, J. Chem. Phys. 99(1993) 3320.

Relational Communication in Intercultural Couples

ERIC Educational Resources Information Center

Cools, Carine A.

2006-01-01

This qualitative study utilises the relational dialectics of Baxter and Montgomery (1996) to examine the relationship communication of six heterosexual intercultural couples living in Finland. In this study, I attempt to answer the following questions: what cultural issues are relevant in the couples' relationship? What intercultural relational…

Blue copper model complexes with distorted tetragonal geometry acting as effective electron-transfer mediators in dye-sensitized solar cells.

PubMed

Hattori, Shigeki; Wada, Yuji; Yanagida, Shozo; Fukuzumi, Shunichi

2005-07-06

The electron self-exchange rate constants of blue copper model complexes, [(-)-sparteine-N,N'](maleonitriledithiolato-S,S')copper ([Cu(SP)(mmt)])(0/)(-), bis(2,9-dimethy-1,10-phenanthroline)copper ([Cu(dmp)(2)](2+/+)), and bis(1,10-phenanthroline)copper ([Cu(phen)(2)](2+/+)) have been determined from the rate constants of electron transfer from a homologous series of ferrocene derivatives to the copper(II) complexes in light of the Marcus theory of electron transfer. The resulting electron self-exchange rate constant increases in the order: [Cu(phen)(2)](2+/+) < [Cu(SP)(mmt)](0/)(-) < [Cu(dmp)(2)](2+/+), in agreement with the order of the smaller structural change between the copper(II) and copper(I) complexes due to the distorted tetragonal geometry. The dye-sensitized solar cells (DSSC) were constructed using the copper complexes as redox couples to compare the photoelectrochemical responses with those using the conventional I(3)(-)/I(-) couple. The light energy conversion efficiency (eta) values under illumination of simulated solar light irradiation (100 mW/cm(2)) of DSSCs using [Cu(phen)(2)](2+/+), [Cu(dmp)(2)](2+/+), and [Cu(SP)(mmt)](0/)(-) were recorded as 0.1%, 1.4%, and 1.3%, respectively. The maximum eta value (2.2%) was obtained for a DSSC using the [Cu(dmp)(2)](2+/+) redox couple under the light irradiation of 20 mW/cm(2) intensity, where a higher open-circuit voltage of the cell was attained as compared to that of the conventional I(3)(-)/I(-) couple.

Microwave fidelity studies by varying antenna coupling

NASA Astrophysics Data System (ADS)

Köber, B.; Kuhl, U.; Stöckmann, H.-J.; Gorin, T.; Savin, D. V.; Seligman, T. H.

2010-09-01

The fidelity decay in a microwave billiard is considered, where the coupling to an attached antenna is varied. The resulting quantity, coupling fidelity, is experimentally studied for three different terminators of the varied antenna: a hard-wall reflection, an open wall reflection, and a 50Ω load, corresponding to a totally open channel. The model description in terms of an effective Hamiltonian with a complex coupling constant is given. Quantitative agreement is found with the theory obtained from a modified VWZ approach [J. J. M. Verbaarschot , Phys. Rep. 129, 367 (1985)10.1016/0370-1573(85)90070-5].

Numerical Analysis of a Class of THM Coupled Model for Porous Materials

NASA Astrophysics Data System (ADS)

Liu, Tangwei; Zhou, Jingying; Lu, Hongzhi

2018-01-01

We consider the coupled models of the Thermo-hydro-mechanical (THM) problem for porous materials which arises in many engineering applications. Firstly, mathematical models of the THM coupled problem for porous materials were discussed. Secondly, for different cases, some numerical difference schemes of coupled model were constructed, respectively. Finally, aassuming that the original water vapour effect is neglectable and that the volume fraction of liquid phase and the solid phase are constants, the nonlinear equations can be reduced to linear equations. The discrete equations corresponding to the linear equations were solved by the Arnodli method.

Experimental investigation of yawing-rolling coupling effects on unsteady aerodynamic characteristics of an aircraft

NASA Astrophysics Data System (ADS)

Shen, Lin; Huang, Da; Wu, Genxing

2018-05-01

In this paper, an aircraft model was tested in the wind tunnel with different degrees of yaw-roll coupling at different angles of attack. The dynamic increments of yawing and rolling moments are compared to study the coupling effects on damping characteristics. The characteristic time constants are calculated to study the changes of flow field structure related to coupling ratios. The damping characteristics and time lag effects of aerodynamic loads calculated by dynamic derivative method are also compared with experimental results to estimate the applicability of linear superposition principle at large angles of attack.

Electron-phonon superconductivity in YIn3

NASA Astrophysics Data System (ADS)

Billington, D.; Llewellyn-Jones, T. M.; Maroso, G.; Dugdale, S. B.

2013-08-01

First-principles calculations of the electron-phonon coupling were performed on the cubic intermetallic compound YIn3. The electron-phonon coupling constant was found to be λep = 0.42. Using the Allen-Dynes formula with a Coulomb pseudopotential of μ* = 0.10, a Tc of approximately 0.77 K is obtained which is reasonably consistent with the experimentally observed temperature (between 0.8 and 1.1 K). The results indicate that conventional electron-phonon coupling is capable of producing the superconductivity in this compound.

Global limits and interference patterns in dark matter direct detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Catena, Riccardo; Gondolo, Paolo

2015-08-13

We compare the general effective theory of one-body dark matter nucleon interactions to current direct detection experiments in a global multidimensional statistical analysis. We derive exclusion limits on the 28 isoscalar and isovector coupling constants of the theory, and show that current data place interesting constraints on dark matter-nucleon interaction operators usually neglected in this context. We characterize the interference patterns that can arise in dark matter direct detection from pairs of dark matter-nucleon interaction operators, or from isoscalar and isovector components of the same operator. We find that commonly neglected destructive interference effects weaken standard direct detection exclusion limitsmore » by up to one order of magnitude in the coupling constants.« less

Global limits and interference patterns in dark matter direct detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Catena, Riccardo; Gondolo, Paolo, E-mail: riccardo.catena@theorie.physik.uni-goettingen.de, E-mail: paolo.gondolo@utah.edu

2015-08-01

We compare the general effective theory of one-body dark matter nucleon interactions to current direct detection experiments in a global multidimensional statistical analysis. We derive exclusion limits on the 28 isoscalar and isovector coupling constants of the theory, and show that current data place interesting constraints on dark matter-nucleon interaction operators usually neglected in this context. We characterize the interference patterns that can arise in dark matter direct detection from pairs of dark matter-nucleon interaction operators, or from isoscalar and isovector components of the same operator. We find that commonly neglected destructive interference effects weaken standard direct detection exclusion limitsmore » by up to one order of magnitude in the coupling constants.« less

Reaction diffusion in the nickel-chromium-aluminum and cobalt-chromium-aluminum systems

NASA Technical Reports Server (NTRS)

Levine, S. R.

1977-01-01

The effects of MCrAl coating-substrate interdiffusion on oxidation life and the general mutliphase, multicomponent diffusion problem were examined. Semi-infinite diffusion couples that had sources representing coatings and sinks representing gas turbine alloys were annealed at 1,000, 1,095, 1,150, or 1,205 C for as long as 500 hours. The source and sink aluminum and chromium contents and the base metal (cobalt or nickel) determined the parabolic diffusion rate constants of the couples and predicted finite coating lives. The beta source strength concept provided a method (1) for correlating beta recession rate constants with composition; (2) for determining reliable average total, diffusion, and constitutional activation energies; and (3) for calculating interdiffusion coefficients.

Self-gravitating static non-critical black holes in 4 D Einstein-Klein-Gordon system with nonminimal derivative coupling

NASA Astrophysics Data System (ADS)

Gunara, Bobby Eka; Yaqin, Ainol

2018-06-01

We study static non-critical hairy black holes of four dimensional gravitational model with nonminimal derivative coupling and a scalar potential turned on. By taking an ansatz, namely, the first derivative of the scalar field is proportional to square root of a metric function, we reduce the Einstein field equation and the scalar field equation of motions into a single highly nonlinear differential equation. This setup implies that the hair is secondary-like since the scalar charge-like depends on the non-constant mass-like quantity in the asymptotic limit. Then, we show that near boundaries the solution is not the critical point of the scalar potential and the effective geometries become spaces of constant scalar curvature.

On parasupersymmetric oscillators and relativistic vector mesons in constant magnetic fields

NASA Technical Reports Server (NTRS)

Debergh, Nathalie; Beckers, Jules

1995-01-01

Johnson-Lippmann considerations on oscillators and their connection with the minimal coupling schemes are visited in order to introduce a new Sakata-Taketani equation describing vector mesons in interaction with a constant magnetic field. This new proposal, based on a specific parasupersymmetric oscillator-like system, is characterized by real energies as opposed to previously pointed out relativistic equations corresponding to this interacting context.

Turbine blade having a constant thickness airfoil skin

DOEpatents

Marra, John J

2012-10-23

A turbine blade is provided for a gas turbine comprising: a support structure comprising a base defining a root of the blade and a framework extending radially outwardly from the base, and an outer skin coupled to the support structure framework. The skin has a generally constant thickness along substantially the entire radial extent thereof. The framework and the skin define an airfoil of the blade.

Measuring binding kinetics of aromatic thiolated molecules with nanoparticles via surface-enhanced Raman spectroscopy

NASA Astrophysics Data System (ADS)

Devetter, Brent M.; Mukherjee, Prabuddha; Murphy, Catherine J.; Bhargava, Rohit

2015-05-01

Colloidal plasmonic nanomaterials, consisting of metals such as gold and silver, are excellent candidates for advanced optical probes and devices, but precise control over surface chemistry is essential for realizing their full potential. Coupling thiolated (R-SH) molecules to nanoprobe surfaces is a convenient and established route to tailor surface properties. The ability to dynamically probe and monitor the surface chemistry of nanoparticles in solution is essential for rapidly manufacturing spectroscopically tunable nanoparticles. In this study, we report the development of surface-enhanced Raman spectroscopy (SERS) as a method to monitor the kinetics of gold-thiolate bond formation on colloidal gold nanoparticles. A theoretical model combining SERS enhancement with the Beer-Lambert law is proposed to explain ensemble scattering and absorption effects in colloids during chemisorption. In order to maximize biological relevance and signal reproducibility, experiments used to validate the model focused on maintaining nanoparticle stability after the addition of water-soluble aromatic thiolated molecules. Our results indicate that ligand exchange on gold nanoparticles follow a first-order Langmuir adsorption model with rate constants on the order of 0.01 min-1. This study demonstrates an experimental spectroscopic method and theoretical model for monitoring binding kinetics that may prove useful for designing novel probes.Colloidal plasmonic nanomaterials, consisting of metals such as gold and silver, are excellent candidates for advanced optical probes and devices, but precise control over surface chemistry is essential for realizing their full potential. Coupling thiolated (R-SH) molecules to nanoprobe surfaces is a convenient and established route to tailor surface properties. The ability to dynamically probe and monitor the surface chemistry of nanoparticles in solution is essential for rapidly manufacturing spectroscopically tunable nanoparticles. In this study, we report the development of surface-enhanced Raman spectroscopy (SERS) as a method to monitor the kinetics of gold-thiolate bond formation on colloidal gold nanoparticles. A theoretical model combining SERS enhancement with the Beer-Lambert law is proposed to explain ensemble scattering and absorption effects in colloids during chemisorption. In order to maximize biological relevance and signal reproducibility, experiments used to validate the model focused on maintaining nanoparticle stability after the addition of water-soluble aromatic thiolated molecules. Our results indicate that ligand exchange on gold nanoparticles follow a first-order Langmuir adsorption model with rate constants on the order of 0.01 min-1. This study demonstrates an experimental spectroscopic method and theoretical model for monitoring binding kinetics that may prove useful for designing novel probes. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01006c

Parsing glucose entry into the brain: novel findings obtained with enzyme-based glucose biosensors.

PubMed

Kiyatkin, Eugene A; Wakabayashi, Ken T

2015-01-21

Extracellular levels of glucose in brain tissue reflect dynamic balance between its gradient-dependent entry from arterial blood and its use for cellular metabolism. In this work, we present several sets of previously published and unpublished data obtained by using enzyme-based glucose biosensors coupled with constant-potential high-speed amperometry in freely moving rats. First, we consider basic methodological issues related to the reliability of electrochemical measurements of extracellular glucose levels in rats under physiologically relevant conditions. Second, we present data on glucose responses induced in the nucleus accumbens (NAc) by salient environmental stimuli and discuss the relationships between local neuronal activation and rapid glucose entry into brain tissue. Third, by presenting data on changes in NAc glucose induced by intravenous and intragastric glucose delivery, we discuss other mechanisms of glucose entry into the extracellular domain following changes in glucose blood concentrations. Lastly, by showing the pattern of NAc glucose fluctuations during glucose-drinking behavior, we discuss the relationships between "active" and "passive" glucose entry to the brain, its connection to behavior-related metabolic activation, and the possible functional significance of these changes in behavioral regulation. These data provide solid experimental support for the "neuronal" hypothesis of neurovascular coupling, which postulates the critical role of neuronal activity in rapid regulation of vascular tone, local blood flow, and entry of glucose and oxygen to brain tissue to maintain active cellular metabolism.

Preparation of hydroxy-PAAm hydrogels for decoupling the effects of mechanotransduction cues.

PubMed

Grevesse, Thomas; Versaevel, Marie; Gabriele, Sylvain

2014-08-28

It is now well established that many cellular functions are regulated by interactions of cells with physicochemical and mechanical cues of their extracellular matrix (ECM) environment. Eukaryotic cells constantly sense their local microenvironment through surface mechanosensors to transduce physical changes of ECM into biochemical signals, and integrate these signals to achieve specific changes in gene expression. Interestingly, physicochemical and mechanical parameters of the ECM can couple with each other to regulate cell fate. Therefore, a key to understanding mechanotransduction is to decouple the relative contribution of ECM cues on cellular functions. Here we present a detailed experimental protocol to rapidly and easily generate biologically relevant hydrogels for the independent tuning of mechanotransduction cues in vitro. We chemically modified polyacrylamide hydrogels (PAAm) to surmount their intrinsically non-adhesive properties by incorporating hydroxyl-functionalized acrylamide monomers during the polymerization. We obtained a novel PAAm hydrogel, called hydroxy-PAAm, which permits immobilization of any desired nature of ECM proteins. The combination of hydroxy-PAAm hydrogels with microcontact printing allows to independently control the morphology of single-cells, the matrix stiffness, the nature and the density of ECM proteins. We provide a simple and rapid method that can be set up in every biology lab to study in vitro cell mechanotransduction processes. We validate this novel two-dimensional platform by conducting experiments on endothelial cells that demonstrate a mechanical coupling between ECM stiffness and the nucleus.

Application of optimal control theory to the design of broadband excitation pulses for high-resolution NMR.

PubMed

Skinner, Thomas E; Reiss, Timo O; Luy, Burkhard; Khaneja, Navin; Glaser, Steffen J

2003-07-01

Optimal control theory is considered as a methodology for pulse sequence design in NMR. It provides the flexibility for systematically imposing desirable constraints on spin system evolution and therefore has a wealth of applications. We have chosen an elementary example to illustrate the capabilities of the optimal control formalism: broadband, constant phase excitation which tolerates miscalibration of RF power and variations in RF homogeneity relevant for standard high-resolution probes. The chosen design criteria were transformation of I(z)-->I(x) over resonance offsets of +/- 20 kHz and RF variability of +/-5%, with a pulse length of 2 ms. Simulations of the resulting pulse transform I(z)-->0.995I(x) over the target ranges in resonance offset and RF variability. Acceptably uniform excitation is obtained over a much larger range of RF variability (approximately 45%) than the strict design limits. The pulse performs well in simulations that include homonuclear and heteronuclear J-couplings. Experimental spectra obtained from 100% 13C-labeled lysine show only minimal coupling effects, in excellent agreement with the simulations. By increasing pulse power and reducing pulse length, we demonstrate experimental excitation of 1H over +/-32 kHz, with phase variations in the spectra <8 degrees and peak amplitudes >93% of maximum. Further improvements in broadband excitation by optimized pulses (BEBOP) may be possible by applying more sophisticated implementations of the optimal control formalism.

Coupled Hydro-mechanical process of natural fracture network formation in sedimentary basin

NASA Astrophysics Data System (ADS)

Ouraga, zady; Guy, Nicolas; Pouya, amade

2017-04-01

In sedimentary basin numerous phenomenon depending on the geological time span and its history can lead to a decrease in effective stress and therefore result in fracture initiation. Thus, during its formation, under certain conditions, natural fracturing and fracture network formation can occur in various context such as under erosion, tectonic loading and the compaction disequilibrium due to significant sedimentation rate. In this work, natural fracture network and fracture spacing induced by significant sedimentation rate is studied considering mode I fracture propagation, using a coupled hydro-mechanical numerical methods. Assumption of vertical fracture can be considered as a relevant hypothesis in our case of low ratio of horizontal total stress to vertical stress. A particular emphasis is put on synthetic geological structure on which a constant sedimentation rate is imposed on its top. This synthetic geological structure contains defects initially closed and homogeneously distributed. The Fractures are modeled with a constitutive model undergoing damage and the flow is described by poiseuille's law. The damage parameter affects both the mechanical and the hydraulic opening of the fracture. For the numerical simulations, the code Porofis based on finite element modeling is used, fractures are taken into account by cohesive model and the flow is described by Poiseuille's law. The effect of several parameters is also studied and the analysis lead to a fracture network and fracture spacing criterion for basin modeling.

A continuous time random walk (CTRW) integro-differential equation with chemical interaction

NASA Astrophysics Data System (ADS)

Ben-Zvi, Rami; Nissan, Alon; Scher, Harvey; Berkowitz, Brian

2018-01-01

A nonlocal-in-time integro-differential equation is introduced that accounts for close coupling between transport and chemical reaction terms. The structure of the equation contains these terms in a single convolution with a memory function M ( t), which includes the source of non-Fickian (anomalous) behavior, within the framework of a continuous time random walk (CTRW). The interaction is non-linear and second-order, relevant for a bimolecular reaction A + B → C. The interaction term ΓP A ( s, t) P B ( s, t) is symmetric in the concentrations of A and B (i.e. P A and P B ); thus the source terms in the equations for A, B and C are similar, but with a change in sign for that of C. Here, the chemical rate coefficient, Γ, is constant. The fully coupled equations are solved numerically using a finite element method (FEM) with a judicious representation of M ( t) that eschews the need for the entire time history, instead using only values at the former time step. To begin to validate the equations, the FEM solution is compared, in lieu of experimental data, to a particle tracking method (CTRW-PT); the results from the two approaches, particularly for the C profiles, are in agreement. The FEM solution, for a range of initial and boundary conditions, can provide a good model for reactive transport in disordered media.

Current and future constraints on extended Bekenstein-type models for a varying fine-structure constant

NASA Astrophysics Data System (ADS)

Alves, C. S.; Leite, A. C. O.; Martins, C. J. A. P.; Silva, T. A.; Berge, S. A.; Silva, B. S. A.

2018-01-01

There is a growing interest in astrophysical tests of the stability of dimensionless fundamental couplings, such as the fine-structure constant α , as an optimal probe of new physics. The imminent arrival of the ESPRESSO spectrograph will soon enable significant gains in the precision and accuracy of these tests and widen the range of theoretical models that can be tightly constrained. Here we illustrate this by studying proposed extensions of the Bekenstein-type models for the evolution of α that allow different couplings of the scalar field to both dark matter and dark energy. We use a combination of current astrophysical and local laboratory data (from tests with atomic clocks) to show that these couplings are constrained to parts per million level, with the constraints being dominated by the atomic clocks. We also quantify the expected improvements from ESPRESSO and other future spectrographs, and briefly discuss possible observational strategies, showing that these facilities can improve current constraints by more than an order of magnitude.

Spin polarized photons from an axially charged plasma at weak coupling: Complete leading order

DOE PAGES

Mamo, Kiminad A.; Yee, Ho-Ung

2016-03-24

In the presence of (approximately conserved) axial charge in the QCD plasma at finite temperature, the emitted photons are spin aligned, which is a unique P- and CP-odd signature of axial charge in the photon emission observables. We compute this “P-odd photon emission rate” in a weak coupling regime at a high temperature limit to complete leading order in the QCD coupling constant: the leading log as well as the constant under the log. As in the P-even total emission rate in the literature, the computation of the P-odd emission rate at leading order consists of three parts: (1) Comptonmore » and pair annihilation processes with hard momentum exchange, (2) soft t- and u-channel contributions with hard thermal loop resummation, (3) Landau-Pomeranchuk-Migdal resummation of collinear bremsstrahlung and pair annihilation. In conclusion, we present analytical and numerical evaluations of these contributions to our P-odd photon emission rate observable.« less

Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constants of 1-Bromo-1-fluoroethane.

PubMed

Tatamitani; Kuwano; Fuchigami; Oe; Ogata

1999-08-01

The microwave spectrum of 1-bromo-1-fluoroethane, CHBrF-CH(3) and CHBrF-CH(2)D ((79/81)Br), has been studied for the first time from 8 to 41 GHz. A least-squares analysis of the observed a- and b-type transition frequencies gave rotational and centrifugal distortion constants and components of the bromine nuclear quadrupole coupling constant tensor in the principal axes system as follows: A = 8979.428(5) MHz, B = 2883.898(3) MHz, C = 2310.535(3) MHz, Delta(J) = 0.74(2) kHz, Delta(JK) = 2.49(3) kHz, Delta(K) = 5.3(5) kHz, delta(J) = 0.146(1) kHz, delta(K) = 2.75(4) kHz, chi(aa) = 493.49(29) MHz, chi(bb) - chi(cc) = -38.89(11) MHz, and ||chi(ab) || = 161.8(28) MHz for the CH(79)BrF-CH(3) species; A = 8979.257(5) MHz, B = 2859.072(3) MHz, C = 2294.572(3), Delta(J) = 0.76(2) kHz, Delta(JK) = 2.51(3) kHz, Delta(K) = 4.5(4) kHz, delta(J) = 0.145(1) kHz, delta(K) = 2.70(4) kHz, chi(aa) = 412.42(27) MHz, chi(bb) - chi(cc) = -32.56 (11) MHz, and ||chi(ab) || = 133.3(3) MHz for the CH(81)BrF-CH(3) species. The structural parameters are calculated from the 24 observed rotational constants, and electronic properties of the carbon-bromine bond in 1-bromo-1-fluoroethane are evaluated from the observed nuclear quadrupole coupling constants. These molecular properties are compared with those of other related molecules. The molecular structure of 1-bromo-1-fluoroethane is found to be very close to that of 1,1-difluoroethane except for the C-Br bond. Copyright 1999 Academic Press.

Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constants of 1-Bromo-1-fluoroethane

NASA Astrophysics Data System (ADS)

Tatamitani, Yoshio; Kuwano, Susumu; Fuchigami, Kiyokatu; Oe, Sumio; Ogata, Teruhiko

1999-08-01

The microwave spectrum of 1-bromo-1-fluoroethane, CHBrF-CH3 and CHBrF-CH2D (79/81Br), has been studied for the first time from 8 to 41 GHz. A least-squares analysis of the observed a- and b-type transition frequencies gave rotational and centrifugal distortion constants and components of the bromine nuclear quadrupole coupling constant tensor in the principal axes system as follows: A = 8979.428(5) MHz, B = 2883.898(3) MHz, C = 2310.535(3) MHz, ΔJ = 0.74(2) kHz, ΔJK = 2.49(3) kHz, ΔK = 5.3(5) kHz, δJ = 0.146(1) kHz, δK = 2.75(4) kHz, χaa = 493.49(29) MHz, χbb - χcc = -38.89(11) MHz, and ‖χab‖ = 161.8(28) MHz for the CH79BrF-CH3 species; A = 8979.257(5) MHz, B = 2859.072(3) MHz, C = 2294.572(3), ΔJ = 0.76(2) kHz, ΔJK = 2.51(3) kHz, ΔK = 4.5(4) kHz, δJ = 0.145(1) kHz, δK = 2.70(4) kHz, χaa = 412.42(27) MHz, χbb - χcc = -32.56 (11) MHz, and ‖χab‖ = 133.3(3) MHz for the CH81BrF-CH3 species. The structural parameters are calculated from the 24 observed rotational constants, and electronic properties of the carbon-bromine bond in 1-bromo-1-fluoroethane are evaluated from the observed nuclear quadrupole coupling constants. These molecular properties are compared with those of other related molecules. The molecular structure of 1-bromo-1-fluoroethane is found to be very close to that of 1,1-difluoroethane except for the C-Br bond.

A variational theory of Hall effect of Anderson lattice model: Application to colossal magnetoresistance manganites (Re1-x Ax MnO3)

NASA Astrophysics Data System (ADS)

Panwar, Sunil; Kumar, Vijay; Singh, Ishwar

2017-10-01

An anomalous Hall constant RH has been observed in various rare earth manganites doped with alkaline earths namely Re1-xAxMnO3 (where Re = La, Pr, Nd etc., and A = Ca, Sr, Ba etc.) which exhibit colossal magnetoresistance (CMR), metal- insulator transition and many other poorly understood phenomena. We show that this phenomenon of anomalous Hall constant can be understood using two band (ℓ-b) Anderson lattice model Hamiltonian alongwith (ℓ-b) hybridization recently studied by us for manganites in the strong electron-lattice Jahn-Teller (JT) coupling regime an approach similar to the two - fluid models. We use a variational method in this work to study the temperature variation of Hall constant RH (T) in these compounds. We have already used this variational method to study the zero field electrical resistivity ρ (T) and magnetic susceptibility of doped CMR manganites. In the present study, we find that the Hall constant RH (T) reduces with increasing magnetic field parameters h&m and the metal-insulator transition temperature (Tρ) shifts towards higher temperature region. We have also observed the role of the model parameters e.g. local Coulomb repulsion U, Hund's rule coupling JH between eg spins and t2g spins, ferromagnetic nearest neighbor exchange coupling JF between t2g core spins and hybridization Vk between ℓ-polarons and d-electrons on Hall constant RH (T) of these materials at different magnetic fields. Here we find that RH (T) for a particular value of h and m shows a rapid initial increase, followed by a sharp peak at low temperature say 50 K in our case and a slow decrease at high temperatures, resembling with the key feature of many CMR compounds like La0.8Ba0.2 MnO3.The magnitude of RH (T) reduces and the anomaly (sharp peak) in RH becomes broader and shifts towards higher temperature region on increasing Vk or JH or doping x and even vanishes on further increasing these parameters. Our results of anomalous Hall constant (RH) have same qualitative behavior as the zero-field electrical resistivity. Moreover Hall Constant (RH) shows positive values indicating that the carriers in these manganites are holes.

Anti-PT symmetry in dissipatively coupled optical systems

NASA Astrophysics Data System (ADS)

Yang, Fan; Liu, Yong-Chun; You, Li

2017-11-01

We show that anti-PT symmetry can be realized in dissipatively coupled optical systems. Its emergence gives rise to spontaneous phase transitions for the guided and localized photonic eigenmodes in the waveguide and cavity systems studied, respectively. As a ubiquitous feature we demonstrate that constant refraction [analogous to unit refraction in [Nat. Phys. 12, 1139 (2016), 10.1038/nphys3842

Acoustic anisotropy in uniaxial tungsten bronze ferroelectric single crystals studied by Brillouin light scattering

NASA Astrophysics Data System (ADS)

Ko, Jae-Hyeon; Lushnikov, S. G.; Kim, Do Han; Kojima, Seiji; Jun, Byeong-Eog; Hwang, Yoon Hwae

2008-11-01

Acoustic properties were investigated for four tungsten bronze (TB) uniaxial ferroelectric crystals, i.e., (Sr0.61Ba0.39)5Nb10O30 (SBN61), Cu-doped (K0.5Na0.5)1.0(Sr0.75Ba0.25)4.5Nb10O30 (KNSBN:Cu), K5.80Li3.82Nb10.12O30, and K4.74Li3.07Nb10.44O30 of which the spontaneous polarization is directed along the polar c axis. Large acoustic anisotropy between the two elastic constants C11 and C33 have been observed from all samples. C33 exhibits a significant softening on approaching the diffuse phase transition temperature from high-temperature side while C11 does not show any substantial change in the same temperature range. This softening is accompanied by substantial growth of hypersonic damping, appearance and growth of central peak (CP), and slowing down of the relevant dynamics of CP represented by the reducing half width. All these results indicate that the lattice motions along the c axis couple strongly to the one-component order parameter of the polar nanoregions (PNRs) or precursor polar clusters which form and grow below a certain temperature in the paraelectric phase. The inverse dielectric constant measured along the c axis of SBN61 and KNSBN:Cu can be described by two linear regions divided by a crossover temperature at which the change in the magnitude of dipole moments and the strength of the dipole couplings are expected due to the formation of PNRs. C33 of SBN61 becomes continuously softened upon cooling even when the temperature crosses the Burns temperature TB at which PNRs begin to appear. It may suggest that additional relaxation process other than that of PNRs may exist at high temperatures above TB and couple to the longitudinal acoustic waves propagating along the polar axis. Recent observation of a single-particle relaxation at high temperatures and its transformation into a collective relaxation of PNRs by dielectric spectroscopy [Belous et al., J. Appl. Phys. 102, 014111 (2007)] might be related to the anomalous acoustic behavior of SBN61 observed above TB.

Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations.

PubMed

Tasinato, Nicola; Regini, Giorgia; Stoppa, Paolo; Pietropolli Charmet, Andrea; Gambi, Alberto

2012-06-07

Difluoromethane (CH(2)F(2), HFC-32) is a molecule used in refrigerant mixtures as a replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons. On the other hand, presenting strong vibration-rotation bands in the 9 μm atmospheric window, it is a greenhouse gas which contributes to global warming. In the present work, the vibrational and ro-vibrational properties of CH(2)F(2), providing basic data for its atmospheric modeling, are studied in detail by coupling medium resolution Fourier transform infrared spectroscopy to high-level electronic structure ab initio calculations. Experimentally a full quantum assignment and accurate integrated absorption cross sections are obtained up to 5000 cm(-1). Ab initio calculations are carried out by using CCSD(T) theory and large basis sets of either the correlation consistent or atomic natural orbital hierarchies. By using vibrational perturbation theory to second order a complete set of vibrational and ro-vibrational parameters is derived from the ab initio quartic anharmonic force fields, which well compares with the spectroscopic constants retrieved experimentally. An excellent agreement between theory and experiment is achieved for vibrational energy levels and integrated absorption cross sections: transition frequencies up to four quanta of vibrational excitation are reproduced with a root mean square deviation (RMSD) of 7 cm(-1) while intensities are predicted within few km mol(-1) from the experiment. Basis set performances and core correlation effects are discussed throughout the paper. Particular attention is focused in the understanding of the anharmonic couplings which rule the vibrational dynamics of the |ν(1)>, |2ν(8)>, |2ν(2)> three levels interacting system. The reliability of the potential energy and dipole moment surfaces in reproducing the vibrational eigenvalues and intensities as well as in modeling the vibrational and ro-vibrational mixings over the whole 400-5000 cm(-1) region is also demonstrated by spectacular spectral simulations carried out by using the ro-vibrational Hamiltonian constants, and the relevant coupling terms, obtained from the perturbation treatment of the ab initio anharmonic force field. The present results suggest CH(2)F(2) as a prototype molecule to test ab initio calculations and theoretical models.

Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm-1 studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations

NASA Astrophysics Data System (ADS)

Tasinato, Nicola; Regini, Giorgia; Stoppa, Paolo; Charmet, Andrea Pietropolli; Gambi, Alberto

2012-06-01

Difluoromethane (CH2F2, HFC-32) is a molecule used in refrigerant mixtures as a replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons. On the other hand, presenting strong vibration-rotation bands in the 9 μm atmospheric window, it is a greenhouse gas which contributes to global warming. In the present work, the vibrational and ro-vibrational properties of CH2F2, providing basic data for its atmospheric modeling, are studied in detail by coupling medium resolution Fourier transform infrared spectroscopy to high-level electronic structure ab initio calculations. Experimentally a full quantum assignment and accurate integrated absorption cross sections are obtained up to 5000 cm-1. Ab initio calculations are carried out by using CCSD(T) theory and large basis sets of either the correlation consistent or atomic natural orbital hierarchies. By using vibrational perturbation theory to second order a complete set of vibrational and ro-vibrational parameters is derived from the ab initio quartic anharmonic force fields, which well compares with the spectroscopic constants retrieved experimentally. An excellent agreement between theory and experiment is achieved for vibrational energy levels and integrated absorption cross sections: transition frequencies up to four quanta of vibrational excitation are reproduced with a root mean square deviation (RMSD) of 7 cm-1 while intensities are predicted within few km mol-1 from the experiment. Basis set performances and core correlation effects are discussed throughout the paper. Particular attention is focused in the understanding of the anharmonic couplings which rule the vibrational dynamics of the |ν1⟩, |2ν8⟩, |2ν2⟩ three levels interacting system. The reliability of the potential energy and dipole moment surfaces in reproducing the vibrational eigenvalues and intensities as well as in modeling the vibrational and ro-vibrational mixings over the whole 400-5000 cm-1 region is also demonstrated by spectacular spectral simulations carried out by using the ro-vibrational Hamiltonian constants, and the relevant coupling terms, obtained from the perturbation treatment of the ab initio anharmonic force field. The present results suggest CH2F2 as a prototype molecule to test ab initio calculations and theoretical models.

Signatures of van der Waals binding: A coupling-constant scaling analysis

NASA Astrophysics Data System (ADS)

Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

2018-02-01

The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015), 10.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term Ecnl, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis, which permits us to compute the kinetic-correlation energy Tcnl that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and noncovalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.

Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.

PubMed

Moncho, Salvador; Autschbach, Jochen

2010-01-12

A benchmark study for relativistic density functional calculations of NMR spin-spin coupling constants has been performed. The test set contained 47 complexes with heavy metal atoms (W, Pt, Hg, Tl, Pb) with a total of 88 coupling constants involving one or two heavy metal atoms. One-, two-, three-, and four-bond spin-spin couplings have been computed at different levels of theory (nonhybrid vs hybrid DFT, scalar vs two-component relativistic). The computational model was based on geometries fully optimized at the BP/TZP scalar relativistic zeroth-order regular approximation (ZORA) and the conductor-like screening model (COSMO) to include solvent effects. The NMR computations also employed the continuum solvent model. Computations in the gas phase were performed in order to assess the importance of the solvation model. The relative median deviations between various computational models and experiment were found to range between 13% and 21%, with the highest-level computational model (hybrid density functional computations including scalar plus spin-orbit relativistic effects, the COSMO solvent model, and a Gaussian finite-nucleus model) performing best.

Single-mode laser studies: Design and performance of a fixed-wave length source and coupling of lasers to thin-film optical waveguides

NASA Technical Reports Server (NTRS)

Ladany, I.; Hammer, J. M.

1980-01-01

A module developed for the generation of a stable single wavelength to be used for a fiber optic multiplexing scheme is described. The laser is driven with RZ pulses, and the temperature is stabilized thermoelectrically. The unit is capable of maintaining a fixed wavelength within about 6 A as the pulse duty cycle is changed between 0 and 100 percent. This is considered the most severe case, and much tighter tolerances are obtainable for constant input power coding schemes. Using a constricted double heterostructure laser, a wavelength shift of 0.083 A mA is obtained due to laser self-heating by a dc driving current. The thermoelectric unit is capable of maintaining a constant laser heat-sink temperature within 0.02 C. In addition, miniature lenses and couplers are described which allow efficient coupling of single wavelength modes of junction lasers to thin film optical waveguides. The design of the miniature cylinder lenses and the prism coupling techniques allow 2 mW of single wavelength mode junction laser light to b coupled into thin film waveguides using compact assemblies. Selective grating couplers are also studied.

Couple stress fluid flow in a rotating channel with peristalsis

NASA Astrophysics Data System (ADS)

Abd elmaboud, Y.; Abdelsalam, Sara I.; Mekheimer, Kh. S.

2018-04-01

This article describes a new model for obtaining closed-form semi-analytical solutions of peristaltic flow induced by sinusoidal wave trains propagating with constant speed on the walls of a two-dimensional rotating infinite channel. The channel rotates with a constant angular speed about the z - axis and is filled with couple stress fluid. The governing equations of the channel deformation and the flow rate inside the channel are derived using the lubrication theory approach. The resulting equations are solved, using the homotopy perturbation method (HPM), for exact solutions to the longitudinal velocity distribution, pressure gradient, flow rate due to secondary velocity, and pressure rise per wavelength. The effect of various values of physical parameters, such as, Taylor's number and couple stress parameter, together with some interesting features of peristaltic flow are discussed through graphs. The trapping phenomenon is investigated for different values of parameters under consideration. It is shown that Taylor's number and the couple stress parameter have an increasing effect on the longitudinal velocity distribution till half of the channel, on the flow rate due to secondary velocity, and on the number of closed streamlines circulating the bolus.

The oxygen paradox of neurovascular coupling

PubMed Central

Leithner, Christoph; Royl, Georg

2014-01-01

The coupling of cerebral blood flow (CBF) to neuronal activity is well preserved during evolution. Upon changes in the neuronal activity, an incompletely understood coupling mechanism regulates diameter changes of supplying blood vessels, which adjust CBF within seconds. The physiologic brain tissue oxygen content would sustain unimpeded brain function for only 1 second if continuous oxygen supply would suddenly stop. This suggests that the CBF response has evolved to balance oxygen supply and demand. Surprisingly, CBF increases surpass the accompanying increases of cerebral metabolic rate of oxygen (CMRO2). However, a disproportionate CBF increase may be required to increase the concentration gradient from capillary to tissue that drives oxygen delivery. However, the brain tissue oxygen content is not zero, and tissue pO2 decreases could serve to increase oxygen delivery without a CBF increase. Experimental evidence suggests that CMRO2 can increase with constant CBF within limits and decreases of baseline CBF were observed with constant CMRO2. This conflicting evidence may be viewed as an oxygen paradox of neurovascular coupling. As a possible solution for this paradox, we hypothesize that the CBF response has evolved to safeguard brain function in situations of moderate pathophysiological interference with oxygen supply. PMID:24149931

New limits on coupled dark energy model after Planck 2015

NASA Astrophysics Data System (ADS)

Li, Hang; Yang, Weiqiang; Wu, Yabo; Jiang, Ying

2018-06-01

We used the Planck 2015 cosmic microwave background anisotropy, baryon acoustic oscillation, type-Ia supernovae, redshift-space distortions, and weak gravitational lensing to test the model parameter space of coupled dark energy. We assumed the constant and time-varying equation of state parameter for dark energy, and treated dark matter and dark energy as the fluids whose energy transfer was proportional to the combined term of the energy densities and equation of state, such as Q = 3 Hξ(1 +wx) ρx and Q = 3 Hξ [ 1 +w0 +w1(1 - a) ] ρx, the full space of equation of state could be measured when we considered the term (1 +wx) in the energy exchange. According to the joint observational constraint, the results showed that wx = - 1.006-0.027+0.047 and ξ = 0.098-0.098>+0.026 for coupled dark energy with a constant equation of state, w0 = -1.076-0.076+0.085, w1 = - 0.069-0.319+0.361, and ξ = 0.210-0.210+0.048 for a variable equation of state. We did not get any clear evidence for the coupling in the dark fluids at 1 σ region.

Load positioning system with gravity compensation

NASA Technical Reports Server (NTRS)

Hollow, R. H.

1984-01-01

A load positioning system with gravity compensation has a servomotor, position sensing feedback potentiometer and velocity sensing tachometer in a conventional closed loop servo arrangement to cause a lead screw and a ball nut to vertically position a load. Gravity compensating components comprise the DC motor, gears, which couple torque from the motor to the lead screw, and constant current power supply. The constant weight of the load applied to the lead screw via the ball nut tend to cause the lead screw to rotate, the constant torque of which is opposed by the constant torque produced by the motor when fed from the constant current source. The constant current is preset as required by the potentiometer to effect equilibration of the load which thereby enables the positioning servomotor to see the load as weightless under both static and dynamic conditions. Positioning acceleration and velocity performance are therefore symmetrical.

General relativity with small cosmological constant from spontaneous compactification of Lovelock theory in vacuum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Canfora, Fabrizio; Willison, Steven; Giacomini, Alex

2009-08-15

It is shown that Einstein gravity in four dimensions with small cosmological constant and small extra dimensions can be obtained by spontaneous compactification of Lovelock gravity in vacuum. Assuming that the extra dimensions are compact spaces of constant curvature, general relativity is recovered within a certain class of Lovelock theories possessing necessarily cubic or higher order terms in curvature. This bounds the higher dimension to at least 7. Remarkably, the effective gauge coupling and Newton constant in four dimensions are not proportional to the gravitational constant in higher dimensions, but are shifted with respect to their standard values. This effectmore » opens up new scenarios where a maximally symmetric solution in higher dimensions could decay into the compactified spacetime either by tunneling or through a gravitational analog of ghost condensation. Indeed, this is what occurs requiring both the extra dimensions and the four-dimensional cosmological constant to be small.« less

Graviton fluctuations erase the cosmological constant

NASA Astrophysics Data System (ADS)

Wetterich, C.

2017-10-01

Graviton fluctuations induce strong non-perturbative infrared renormalization effects for the cosmological constant. The functional renormalization flow drives a positive cosmological constant towards zero, solving the cosmological constant problem without the need to tune parameters. We propose a simple computation of the graviton contribution to the flow of the effective potential for scalar fields. Within variable gravity, with effective Planck mass proportional to the scalar field, we find that the potential increases asymptotically at most quadratically with the scalar field. The solutions of the derived cosmological equations lead to an asymptotically vanishing cosmological "constant" in the infinite future, providing for dynamical dark energy in the present cosmological epoch. Beyond a solution of the cosmological constant problem, our simplified computation also entails a sizeable positive graviton-induced anomalous dimension for the quartic Higgs coupling in the ultraviolet regime, substantiating the successful prediction of the Higgs boson mass within the asymptotic safety scenario for quantum gravity.

Recent Developments in the Analysis of Couple Oscillator Arrays

NASA Technical Reports Server (NTRS)

Pogorzelski, Ronald J.

2000-01-01

This presentation considers linear arrays of coupled oscillators. Our purpose in coupling oscillators together is to achieve high radiated power through the spatial power combining which results when the oscillators are injection locked to each other. York, et. al. have shown that, left to themselves, the ensemble of injection locked oscillators oscillate at the average of the tuning frequencies of all the oscillators. Coupling these arrays achieves high radiated power through coherent spatial power combining. The coupled oscillators are usually designed to produce constant aperture phase. Oscillators are injection locked to each other or to a master oscillator to produce coherent radiation. Oscillators do not necessarily oscillate at their tuning frequency.

J-GFT NMR for precise measurement of mutually correlated nuclear spin-spin couplings.

PubMed

Atreya, Hanudatta S; Garcia, Erwin; Shen, Yang; Szyperski, Thomas

2007-01-24

G-matrix Fourier transform (GFT) NMR spectroscopy is presented for accurate and precise measurement of chemical shifts and nuclear spin-spin couplings correlated according to spin system. The new approach, named "J-GFT NMR", is based on a largely extended GFT NMR formalism and promises to have a broad impact on projection NMR spectroscopy. Specifically, constant-time J-GFT (6,2)D (HA-CA-CO)-N-HN was implemented for simultaneous measurement of five mutually correlated NMR parameters, that is, 15N backbone chemical shifts and the four one-bond spin-spin couplings 13Calpha-1Halpha, 13Calpha-13C', 15N-13C', and 15N-1HNu. The experiment was applied for measuring residual dipolar couplings (RDCs) in an 8 kDa protein Z-domain aligned with Pf1 phages. Comparison with RDC values extracted from conventional NMR experiments reveals that RDCs are measured with high precision and accuracy, which is attributable to the facts that (i) the use of constant time evolution ensures that signals do not broaden whenever multiple RDCs are jointly measured in a single dimension and (ii) RDCs are multiply encoded in the multiplets arising from the joint sampling. This corresponds to measuring the couplings multiple times in a statistically independent manner. A key feature of J-GFT NMR, i.e., the correlation of couplings according to spin systems without reference to sequential resonance assignments, promises to be particularly valuable for rapid identification of backbone conformation and classification of protein fold families on the basis of statistical analysis of dipolar couplings.

Towards a global model of spin-orbit coupling in the halocarbenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nyambo, Silver; Karshenas, Cyrus; Reid, Scott A., E-mail: scott.reid@marquette.edu, E-mail: dawesr@mst.edu

We report a global analysis of spin-orbit coupling in the mono-halocarbenes, CH(D)X, where X = Cl, Br, and I. These are model systems for examining carbene singlet-triplet energy gaps and spin-orbit coupling. Over the past decade, rich data sets collected using single vibronic level emission spectroscopy and stimulated emission pumping spectroscopy have yielded much information on the ground vibrational level structure and clearly demonstrated the presence of perturbations involving the low-lying triplet state. To model these interactions globally, we compare two approaches. First, we employ a diabatic treatment of the spin-orbit coupling, where the coupling matrix elements are written inmore » terms of a purely electronic spin-orbit matrix element which is independent of nuclear coordinates, and an integral representing the overlap of the singlet and triplet vibrational wavefunctions. In this way, the structures, harmonic frequencies, and normal mode displacements from ab initio calculations were used to calculate the vibrational overlaps of the singlet and triplet state levels, including the full effects of Duschinsky mixing. These calculations have allowed many new assignments to be made, particularly for CHI, and provided spin-orbit coupling parameters and values for the singlet-triplet gaps. In a second approach, we have computed and fit full geometry dependent spin-orbit coupling surfaces and used them to compute matrix elements without the product form approximation. Those matrix elements were used in similar fits varying the anharmonic constants and singlet-triplet gap to reproduce the experimental levels. The derived spin-orbit parameters for carbenes CHX (X = Cl, Br, and I) show an excellent linear correlation with the atomic spin-orbit constant of the corresponding halogen, indicating that the spin-orbit coupling in the carbenes is consistently around 14% of the atomic value.« less

Quantum entanglement at high temperatures? Bosonic systems in nonequilibrium steady state

NASA Astrophysics Data System (ADS)

Hsiang, Jen-Tsung; Hu, B. L.

2015-11-01

This is the second of a series of three papers examining how viable it is for entanglement to be sustained at high temperatures for quantum systems in thermal equilibrium (Case A), in nonequilibrium (Case B) and in nonequilibrium steady state (NESS) conditions (Case C). The system we analyze here consists of two coupled quantum harmonic oscillators each interacting with its own bath described by a scalar field, set at temperatures T 1 > T 2. For constant bilinear inter-oscillator coupling studied here (Case C1) owing to the Gaussian nature, the problem can be solved exactly at arbitrary temperatures even for strong coupling. We find that the valid entanglement criterion in general is not a function of the bath temperature difference, in contrast to thermal transport in the same NESS setting [1]. Thus lowering the temperature of one of the thermal baths does not necessarily help to safeguard the entanglement between the oscillators. Indeed, quantum entanglement will disappear if any one of the thermal baths has a temperature higher than the critical temperature T c, defined as the temperature above which quantum entanglement vanishes. With the Langevin equations derived we give a full display of how entanglement dynamics in this system depends on T 1, T 2, the inter-oscillator coupling and the system-bath coupling strengths. For weak oscillator-bath coupling the critical temperature T c is about the order of the inverse oscillator frequency, but for strong oscillator-bath coupling it will depend on the bath cutoff frequency. We conclude that in most realistic circumstances, for bosonic systems in NESS with constant bilinear coupling, `hot entanglement' is largely a fiction.

Analysis of PKR-RNA interactions by sedimentation velocity

PubMed Central

Wong, C. Jason; Launer-Felty, Katherine; Cole, James L.

2010-01-01

PKR is an interferon-induced kinase that plays a pivotal role in the innate immunity pathway for defense against viral infection. PKR is activated to undergo autophosphorylation upon binding to RNAs that contain duplex regions. Some highly structured viral RNAs do not activate and function as PKR inhibitors. In order to define the mechanisms of activation and inhibition of PKR by RNA it is necessary to characterize the stoichiometries, affinities and free energy couplings governing the assembly of the relevant complexes. We have found sedimentation velocity analytical ultracentrifugation to be particularly useful in the study of PKR-RNA interactions. Here, we describe protocols for designing and analyzing sedimentation velocity experiments that are generally applicable to studies of protein-nucleic interactions. Initially, velocity data obtained at multiple protein:RNA ratios are analyzed using the dc/dt method to define the association model and to test whether the system is kinetically limited. The sedimentation velocity data obtained at multiple loading concentrations are then globally fit to this model to determine the relevant association constants. The frictional ratios of the complexes are calculated using the fitted sedimentation coefficients to determine whether the hydrodynamic properties are physically reasonable. We demonstrate the utility of this approach using examples from our studies of PKR interactions with simple dsRNAs, the HIV TAR RNA and the VAI RNA from Adenovirus. PMID:21195224

Quantum light in novel systems

NASA Astrophysics Data System (ADS)

Rai, Amit

2011-12-01

In this thesis we have focused on the study of various systems which are presently widely studied in different areas of quantum optics and quantum information sciences. These, for example, include the coupled system of photonic waveguides which are known to be highly efficient in manipulating the flow of light. The Hamiltonian describing the evolution of field mode in coupled waveguides is effectively identical to the well-known tight binding Hamiltonian used in solid state physics. The advantage of waveguide system is the possibility to control various interactions by design and their low decoherence rate. The excellent stability offered by coupled waveguides has led to the observation of many key coherent effects such as quantum walk, Bloch oscillation, and discrete Talbot effect. For example, Bloch oscillations have been investigated in coupled waveguides using coherent beam of light. We wanted to inquire whether coherent phenomena such as Bloch oscillations can be possible with incoherent single photon sources. We discovered that Bloch oscillations are indeed possible with single photons provided we prepare single photons in a W state. Moreover, coupled waveguides also find applications in the field of quantum information processing. Since entanglement plays a prominent role in all these applications, it is important to understand the entanglement dynamics in these structures. We considered the case of squeezed input in one of the waveguide and showed that one can generate entanglement between the waveguide modes. We further continued our work on the entanglement generation in coupled waveguides by incorporating the effect of loss in the waveguide structure for the squeezed and photon number input states. We considered relevant experimental parameters and showed that waveguide structures are reasonably robust against the effect of loss. Another system which has attracted a great deal of interest is the optomechanical system. We consider an optomechanical system where an optical cavity mode is coupled to the square of the position of a mechanical oscillator. The optomechanical system can then be regarded as a quantum optical spring, i.e., a spring whose spring constant depends on the quantum state of another system. In particular, we consider the situation where the field inside the cavity is in a coherent state and the oscillator is prepared in its ground state. The quantized nature of the field produces new features in the optomechanical system.

The Influence of Midlatitude Ocean-Atmosphere Coupling on the Low-Frequency Variability of a GCM. Part I: No Tropical SST Forcing*.

NASA Astrophysics Data System (ADS)

Bladé, Ileana

1997-08-01

This study examines the extent to which the thermodynamic interactions between the midlatitude atmosphere and the underlying oceanic mixed layer contribute to the low-frequency atmospheric variability. A general circulation model, run under perpetual northern winter conditions, is coupled to a motionless constant-depth mixed layer in midlatitudes, while elsewhere the sea surface temperature (SST) is kept fixed; interannual tropical SST forcing is not included. It is found that coupling does not modify the spatial organization of the variability. The influence of coupling is manifested as a slight reddening of the spectrum of 500-mb geopotential height and a significant enhancement of the lower-tropospheric thermal variance over the oceans at very low frequencies by virtue of the mixed-layer adjustment to surface air temperature variations that occurs on those timescales. This adjustment effectively reduces the thermal damping of the atmosphere associated with surface heat fluxes (or negative oceanic feedback), thus increasing the thermal variance and the persistence of circulation anomalies.In studying the covariability between ocean and atmosphere it is found that the dominant mode of natural atmospheric variability is coupled to the leading mode of SST in each ocean, with the atmosphere leading the ocean by about one month. The cross-correlation function between oceanic and atmospheric anomalies is strongly asymmetric about zero lag. The SST structures are consistent with direct forcing by the anomalous heat fluxes implied by the concurrent surface air temperature and wind fluctuations. Additionally, composites based on large amplitude SST anomaly events contain no evidence of direct driving of atmospheric perturbations by these SST anomalies. Thus, in terms of the spatial organization of the covariability and the evolution of the coupled system from one regime to another, large-scale air-sea interaction in the model is characterized by one-way atmospheric forcing of the mixed layer.These results are qualitatively consistent with those from an earlier idealized study. They imply a subtle but fundamental role for the midlatitude oceans as stabilizing rather than directly generating atmospheric anomalies. It is argued that this scenario is relevant to the dynamics of extratropical atmosphere-ocean coupling on intraseasonal timescales at least: the model is able to qualitatively reproduce the temporal and spatial characteristics of the observed dominant patterns of interaction on these timescales, particularly over the Atlantic.

Ultrafast electronic relaxation in superheated bismuth

NASA Astrophysics Data System (ADS)

Gamaly, E. G.; Rode, A. V.

2013-01-01

Interaction of moving electrons with vibrating ions in the lattice forms the basis for many physical properties from electrical resistivity and electronic heat capacity to superconductivity. In ultrafast laser interaction with matter the electrons are heated much faster than the electron-ion energy equilibration, leading to a two-temperature state with electron temperature far above that of the lattice. The rate of temperature equilibration is governed by the strength of electron-phonon energy coupling, which is conventionally described by a coupling constant, neglecting the dependence on the electron and lattice temperature. The application of this constant to the observations of fast relaxation rate led to a controversial notion of ‘ultra-fast non-thermal melting’ under extreme electronic excitation. Here we provide theoretical grounds for a strong dependence of the electron-phonon relaxation time on the lattice temperature. We show, by taking proper account of temperature dependence, that the heating and restructuring of the lattice occurs much faster than were predicted on the assumption of a constant, temperature independent energy coupling. We applied the temperature-dependent momentum and energy transfer time to experiments on fs-laser excited bismuth to demonstrate that all the observed ultra-fast transformations of the transient state of bismuth are purely thermal in nature. The developed theory, when applied to ultrafast experiments on bismuth, provides interpretation of the whole variety of transient phase relaxation without the non-thermal melting conjecture.

Controllable Interfacial Coupling Effects on the Magnetic Dynamic Properties of Perpendicular [Co/Ni]5/Cu/TbCo Composite Thin Films.

PubMed

Tang, Minghong; Zhao, Bingcheng; Zhu, Weihua; Zhu, Zhendong; Jin, Q Y; Zhang, Zongzhi

2018-02-07

Dynamic magnetic properties in perpendicularly exchange-coupled [Co/Ni] 5 /Cu (t Cu = 0-2 nm)/TbCo structures show strong dependences on the interfacial antiferromagnetic strength J ex , which is controlled by the Cu interlayer thickness. The precession frequency f and effective damping constant α eff of a [Co/Ni] 5 multilayer differ distinctly for parallel (P) and antiparallel (AP) magnetization orientation states. For samples with a thin t Cu , f of the AP state is apparently higher, whereas α eff is lower than that in the P state, owing to the unidirectional exchange bias effect (H EB ) from the TbCo layer. The differences in f and α eff between the two states gradually decrease with increasing t Cu . By using a uniform precession model including an additional H EB term, the field-dependent frequency curves can be well-fitted, and the fitted H EB value is in good agreement with the experimental data. Moreover, the saturation damping constant α 0 displays a nearly linear correlation with J ex . It decreases significantly with J ex and eventually approaches a constant value of 0.027 at t Cu = 2 nm where J ex vanishes. These results provide a better understanding and effective control of magnetization dynamics in exchange-coupled composite structures for spintronic applications.

Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds

NASA Astrophysics Data System (ADS)

Pietropolli Charmet, Andrea; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi

2017-05-01

This work presents a benchmark study on the calculation of the sextic centrifugal distortion constants employing cubic force fields computed by means of density functional theory (DFT). For a set of semi-rigid halogenated organic compounds several functionals (B2PLYP, B3LYP, B3PW91, M06, M06-2X, O3LYP, X3LYP, ωB97XD, CAM-B3LYP, LC-ωPBE, PBE0, B97-1 and B97-D) were used for computing the sextic centrifugal distortion constants. The effects related to the size of basis sets and the performances of hybrid approaches, where the harmonic data obtained at higher level of electronic correlation are coupled with cubic force constants yielded by DFT functionals, are presented and discussed. The predicted values were compared to both the available data published in the literature and those obtained by calculations carried out at increasing level of electronic correlation: Hartree-Fock Self Consistent Field (HF-SCF), second order Møller-Plesset perturbation theory (MP2), and coupled-cluster single and double (CCSD) level of theory. Different hybrid approaches, having the cubic force field computed at DFT level of theory coupled to harmonic data computed at increasing level of electronic correlation (up to CCSD level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T)) were considered. The obtained results demonstrate that they can represent reliable and computationally affordable methods to predict sextic centrifugal terms with an accuracy almost comparable to that yielded by the more expensive anharmonic force fields fully computed at MP2 and CCSD levels of theory. In view of their reduced computational cost, these hybrid approaches pave the route to the study of more complex systems.

Couples’ Notions About Preconception Health: Implications for Framing Social Marketing Plans

PubMed Central

Lewis, Megan A.; Mitchell, Elizabeth W.; Levis, Denise M.; Isenberg, Karen; Kish-Doto, Julia

2015-01-01

Purpose To understand couples’ notions of preconception health (PCH) and to inform the development of social marketing plans focused on PCH. Approach/Design We used a social marketing perspective to understand how couples considered PCH as a product, its potential price, how it should be promoted, and in what type of places it should be promoted. These variables are typically referred to as the four social marketing P’s. Setting Telephone interviews with couples recruited from a national database. Participants A total of 58 couples (116 individuals) were segmented by five couple segments based on pregnancy planning intention and current parental status in which the wife or partner was 18 to 44 years of age. The five segments were combined into three categories: couples who were planning pregnancies, couples who were not planning pregnancies, or couples who were recent parents (interconception). Method Couple-based structured interviews lasting approximately 45 to 60 minutes were conducted via telephone. Questions inquired about couples’ experience with PCH and the four social marketing P’s. Results Commonalities existed across the four social marketing P’s for the different couple segments. Notable couple-related themes that emerged included the importance of couple communication, support, and relationship quality. PCH was more relevant for couples planning a pregnancy, but nonplanning couples understood the benefits of PCH and related behaviors. Conclusion Couples may be an important target audience when considering social marketing approaches for PCH. Many couples perceived the relevance of the issue to important aspects of their lives, such as health, family, and their relationships. PMID:23286659

The Mary Ingraham Bunting Institute of Radcliffe College Technical Report. Science Scholars Program

DTIC Science & Technology

1993-08-31

Yang-Mills- Higgs Functional on TR3 with Arbitrary Coupling Constant" Cheryl A. White, Neuroscience, Massachusetts Institute of Technology, "Role of...Bunting Fellow (Creative Writing) Felw(Creative Writing) Non-minimal Critical Points for the Yang-Mills- indepenident Writer IndepnetWir Higgs ...galaxy formation. Recent work by E. Carlson on cosmological models that produce a small cosmological constant might also naturally produce self

Evaluation of System Architectures for the Army Aviation Ground Power Unit

DTIC Science & Technology

2014-12-01

this state of operation induces wear that reduces pump life. Variable capacity control methods using a constant displacement pump are drive speed...options for use with constant displacement pumps, the fluid or magnetic coupling devices are the most attractive. Variable frequency control cannot...compressor prior to the combustor. The cmTent system turbine exhaust temperature controls to 1250°F, much higher than the compressor exit

Synthesis of Derivatives of Alpha, Omega Difunctional Perfluoroaliphatic Compounds for Low Dielectric Constant Resins

DTIC Science & Technology

1992-03-06

coupling reactions of perfluoroalkyl iodides with certain aryl iodides have been studied. Simple trial tests were carried out between perfluorooctyl iodide...omega Difunctional Perfluoroaliphatic Compounds for Low Dielectric Constant Resins by Robert L. Soulen Department of Chemistry Southwestern University...Difunctional Perfluoroaliphatic Compounds for Low Dielectric Resins 12 PERSONAL AUTHOR(S) Robert L. Soulen 1Ja TYPE OF REPORT 73b TIME COVERED FI DATE OF

The study for the incipient solvation process of NaCl in water: the observation of the NaCl-(H2O)n (n = 1, 2, and 3) complexes using Fourier-transform microwave spectroscopy.

PubMed

Mizoguchi, Asao; Ohshima, Yasuhiro; Endo, Yasuki

2011-08-14

Pure rotational spectra of the sodium chloride-water complexes, NaCl-(H(2)O)(n) (n = 1, 2, and 3), in the vibronic ground state have been observed by a Fourier- transform microwave spectrometer coupled with a laser ablation source. The (37)Cl-isotopic species and a few deuterated species have also been observed. From the analyses of the spectra, the rotational constants, the centrifugal distortion constants, and the nuclear quadrupole coupling constants of the Na and Cl nuclei were determined precisely for all the species. The molecular structures of NaCl-(H(2)O)(n) were determined using the rotational constants and the molecular symmetry. The charge distributions around Na and Cl nuclei in NaCl are dramatically changed by the complex formation with H(2)O. Prominent dependences of the bond lengths r(Na-Cl) on the number of H(2)O were also observed. By a comparison with results of theoretical studies, it is shown that the structure of NaCl-(H(2)O)(3) is approaching to that of the contact ion-pair, which is considered to be an intermediate species in the incipient solvation process.

Characterization of In-Flight Processing of Alumina Powder Using a DC-RF Hybrid Plasma Flow System at Constant Low Operating Power

NASA Astrophysics Data System (ADS)

Nishiyama, H.; Onodera, M.; Igawa, J.; Nakajima, T.

2009-12-01

The aim of this study is to provide the optimum operating conditions for enhancing in-flight alumina particle heating as much as possible for particle spheroidization and aggregation of melted particles using a DC-RF hybrid plasma flow system even at constant low operating power based on the thermofluid considerations. It is clarified that the swirl flow and higher operating pressure enhance the particle melting and aggregation of melted particles coupled with increasing gas temperature downstream of a plasma uniformly in the radial direction at constant electrical discharge conditions.

Control of amplitude chimeras by time delay in oscillator networks

NASA Astrophysics Data System (ADS)

Gjurchinovski, Aleksandar; Schöll, Eckehard; Zakharova, Anna

2017-04-01

We investigate the influence of time-delayed coupling in a ring network of nonlocally coupled Stuart-Landau oscillators upon chimera states, i.e., space-time patterns with coexisting partially coherent and partially incoherent domains. We focus on amplitude chimeras, which exhibit incoherent behavior with respect to the amplitude rather than the phase and are transient patterns, and we show that their lifetime can be significantly enhanced by coupling delay. To characterize their transition to phase-lag synchronization (coherent traveling waves) and other coherent structures, we generalize the Kuramoto order parameter. Contrasting the results for instantaneous coupling with those for constant coupling delay, for time-varying delay, and for distributed-delay coupling, we demonstrate that the lifetime of amplitude chimera states and related partially incoherent states can be controlled, i.e., deliberately reduced or increased, depending upon the type of coupling delay.

Through-Thickness Vertically Ordered Lamellar Block Copolymer Thin Films on Unmodified Quartz with Cold Zone Annealing [Thru-Thickness Vertically Ordered Lamellar Block Copolymer Thin Films on Unmodified Quartz with Cold Zone Annealing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Basutkar, Monali N.; Samant, Saumil; Strzalka, Joseph

Here, template-free directed self-assembly of ultrathin (~10’s nm) lamellar block copolymer (l-BCP) films of high-interfacial area into vertically oriented nanodomains holds much technological relevance for fabrication of next-generation devices from nanoelectronics to nanomembranes due to domain interconnectivity and high interfacial area. We report for the first time, the formation of full thru-thickness vertically oriented lamellar domains in 100 nm thin polystyrene- block-poly(methyl methacrylate) (PS- b-PMMA) films on quartz substrate, achieved without any PMMA-block wetting layer formation, quartz surface modification (templating chemical, topographical) or system modifications (added surfactant, top-layer coat). Vertical ordering of l-BCPs results from the coupling between a molecularmore » and a macroscopic phenomenon. A molecular relaxation induced vertical l-BCP ordering occurs under a transient macroscopic vertical strain field, imposed by a high film thermal expansion rate under sharp thermal gradient cold zone annealing (CZA-S). The parametric window for vertical ordering is quantified via a coupling constant, C (= v∇ T), whose range is established in terms of a thermal gradient (∇ T) above a threshold value, and an optimal dynamic sample sweep rate ( v ~ d/τ), where τ is the l-BCP’s longest molecular relaxation time and d is the T g,heat- T g,cool distance. Real-time CZA-S morphology evolution of vertically oriented l-BCP tracked along ∇ T using in-situ Grazing Incidence Small Angle X-ray Scattering exhibited an initial formation phase of vertical lamellae, a polygrain structure formation stage, and a grain coarsening phase to fully vertically ordered l-BCP morphology development. CZA-S is a roll-to-roll manufacturing method, rendering this template-free thru-thickness vertical ordering of l-BCP films highly attractive and industrially relevant.« less

Through-Thickness Vertically Ordered Lamellar Block Copolymer Thin Films on Unmodified Quartz with Cold Zone Annealing [Thru-Thickness Vertically Ordered Lamellar Block Copolymer Thin Films on Unmodified Quartz with Cold Zone Annealing

DOE PAGES

Basutkar, Monali N.; Samant, Saumil; Strzalka, Joseph; ...

2017-11-14

Here, template-free directed self-assembly of ultrathin (~10’s nm) lamellar block copolymer (l-BCP) films of high-interfacial area into vertically oriented nanodomains holds much technological relevance for fabrication of next-generation devices from nanoelectronics to nanomembranes due to domain interconnectivity and high interfacial area. We report for the first time, the formation of full thru-thickness vertically oriented lamellar domains in 100 nm thin polystyrene- block-poly(methyl methacrylate) (PS- b-PMMA) films on quartz substrate, achieved without any PMMA-block wetting layer formation, quartz surface modification (templating chemical, topographical) or system modifications (added surfactant, top-layer coat). Vertical ordering of l-BCPs results from the coupling between a molecularmore » and a macroscopic phenomenon. A molecular relaxation induced vertical l-BCP ordering occurs under a transient macroscopic vertical strain field, imposed by a high film thermal expansion rate under sharp thermal gradient cold zone annealing (CZA-S). The parametric window for vertical ordering is quantified via a coupling constant, C (= v∇ T), whose range is established in terms of a thermal gradient (∇ T) above a threshold value, and an optimal dynamic sample sweep rate ( v ~ d/τ), where τ is the l-BCP’s longest molecular relaxation time and d is the T g,heat- T g,cool distance. Real-time CZA-S morphology evolution of vertically oriented l-BCP tracked along ∇ T using in-situ Grazing Incidence Small Angle X-ray Scattering exhibited an initial formation phase of vertical lamellae, a polygrain structure formation stage, and a grain coarsening phase to fully vertically ordered l-BCP morphology development. CZA-S is a roll-to-roll manufacturing method, rendering this template-free thru-thickness vertical ordering of l-BCP films highly attractive and industrially relevant.« less

Pathways of soil moisture controls on boundary layer dynamics

NASA Astrophysics Data System (ADS)

Siqueira, M.; Katul, G.; Porporato, A.

2007-12-01

Soil moisture controls on precipitation are now receiving significant attention in climate systems because the memory of their variability is much slower than the memory of the fast atmospheric processes. We propose a new model that integrates soil water dynamics, plant hydraulics and stomatal responses to water availability to estimate root water uptake and available energy partitioning, as well as feedbacks to boundary layer dynamics (in terms of water vapor and heat input to the atmospheric system). Using a simplified homogenization technique, the model solves the intrinsically 3-D soil water movement equations by two 1-D coupled Richards' equations. The first resolves the radial water flow from bulk soil to soil-root interface to estimate root uptake (assuming the vertical gradients in moisture persist during the rapid lateral flow), and then it solves vertical water movement through the soil following the radial moisture adjustments. The coupling between these two equations is obtained by area averaging the soil moisture in the radial domain (i.e. homogenization) to calculate the vertical fluxes. For each vertical layer, the domain is discretized in axi-symmetrical grid with constant soil properties. This is deemed to be appropriate given the fact that the root uptake occurs on much shorter time scales closely following diurnal cycles, while the vertical water movement is more relevant to the inter-storm time scale. We show that this approach was able to explicitly simulate known features of root uptake such as diurnal hysteresis of canopy conductance, water redistribution by roots (hydraulic lift) and downward shift of root uptake during drying cycles. The model is then coupled with an atmospheric boundary layer (ABL) growth model thereby permitting us to explore low-dimensional elements of the interaction between soil moisture and ABL states commensurate with the lifting condensation level.

Volcanic ash modeling with the NMMB-MONARCH-ASH model: quantification of offline modeling errors

NASA Astrophysics Data System (ADS)

Marti, Alejandro; Folch, Arnau

2018-03-01

Volcanic ash modeling systems are used to simulate the atmospheric dispersion of volcanic ash and to generate forecasts that quantify the impacts from volcanic eruptions on infrastructures, air quality, aviation, and climate. The efficiency of response and mitigation actions is directly associated with the accuracy of the volcanic ash cloud detection and modeling systems. Operational forecasts build on offline coupled modeling systems in which meteorological variables are updated at the specified coupling intervals. Despite the concerns from other communities regarding the accuracy of this strategy, the quantification of the systematic errors and shortcomings associated with the offline modeling systems has received no attention. This paper employs the NMMB-MONARCH-ASH model to quantify these errors by employing different quantitative and categorical evaluation scores. The skills of the offline coupling strategy are compared against those from an online forecast considered to be the best estimate of the true outcome. Case studies are considered for a synthetic eruption with constant eruption source parameters and for two historical events, which suitably illustrate the severe aviation disruptive effects of European (2010 Eyjafjallajökull) and South American (2011 Cordón Caulle) volcanic eruptions. Evaluation scores indicate that systematic errors due to the offline modeling are of the same order of magnitude as those associated with the source term uncertainties. In particular, traditional offline forecasts employed in operational model setups can result in significant uncertainties, failing to reproduce, in the worst cases, up to 45-70 % of the ash cloud of an online forecast. These inconsistencies are anticipated to be even more relevant in scenarios in which the meteorological conditions change rapidly in time. The outcome of this paper encourages operational groups responsible for real-time advisories for aviation to consider employing computationally efficient online dispersal models.

Diurnal variation in the coupling of photosynthetic electron transport and carbon fixation in iron-limited phytoplankton in the NE subarctic Pacific

NASA Astrophysics Data System (ADS)

Schuback, N.; Flecken, M.; Maldonado, M. T.; Tortell, P. D.

2015-10-01

Active chlorophyll a fluorescence approaches, including fast repetition rate fluorometry (FRRF), have the potential to provide estimates of phytoplankton primary productivity at unprecedented spatial and temporal resolution. FRRF-derived productivity rates are based on estimates of charge separation at PSII (ETRRCII), which must be converted into ecologically relevant units of carbon fixation. Understanding sources of variability in the coupling of ETRRCII and carbon fixation provides physiological insight into phytoplankton photosynthesis, and is critical for the application of FRRF as a primary productivity measurement tool. In the present study, we simultaneously measured phytoplankton carbon fixation and ETRRCII in the iron-limited NE subarctic Pacific, over the course of a diurnal cycle. We show that rates of ETRRCII are closely tied to the diurnal cycle in light availability, whereas rates of carbon fixation appear to be influenced by endogenous changes in metabolic energy allocation under iron-limited conditions. Unsynchronized diurnal oscillations of the two rates led to 3.5 fold changes in the conversion factor coupling ETRRCII and carbon fixation (Φe:C / nPSII). Consequently, diurnal variability in phytoplankton carbon fixation cannot be adequately captured with FRRF approaches if a constant conversion factor is applied. Utilizing several auxiliary photophysiological measurements, we observed that a high conversion factor is associated with conditions of excess light, and correlates with the expression of non-photochemical quenching (NPQ) in the pigment antenna, as derived from FRRF measurements. The observed correlation between NPQ and the conversion factor Φe:C / nPSII has the potential to improve estimates of phytoplankton carbon fixation rates from FRRF measurements alone.

The AdS/CFT Correspondence: Classical, Quantum, and Thermodynamical Aspects

NASA Astrophysics Data System (ADS)

Young, Donovan

2007-06-01

Certain aspects of the AdS/CFT correspondence are studied in detail. We investigate the one-loop mass shift to certain two-impurity string states in light-cone string field theory on a plane wave background. We find that there exist logarithmic divergences in the sums over intermediate mode numbers which cancel between the cubic Hamiltonian and quartic "contact term". We argue that generically, every order in intermediate state impurities contributes to the mass shift at leading perturbative order. The same mass shift is also computed using an improved 3-string vertex proposed by Dobashi and Yoneya. The result is found to agree with gauge theory at leading order and is close but not quite in agreement at subleading order. We extend the analysis to include discrete light-cone quantization, considering states with up to three units of p+. We study the (apparently) first-order phase transition in the weakly coupled plane-wave matrix model at finite temperature. We analyze the effect of interactions by computing the relevant parts of the effective potential for the Polyakov loop operator to three loop order. We show that the phase transition is indeed of first order. We also compute the 2-loop correction to the Hagedorn temperature. Finally, correlation functions of 1/4 BPS Wilson loops with the infinite family of 1/2 BPS chiral primary operators are computed in N=4 super Yang-Mills theory by summing planar ladder diagrams. The correlation functions are also computed in the strong-coupling limit using string theory; the result is found to agree with the extrapolation of the planar ladders. The result is related to similar correlators of 1/2 BPS loops by a simple re-scaling of the coupling constant, discovered by Drukker for the case of the 1/4 BPS loop VEV.

Reduced-Order Model for Leakage Through an Open Wellbore from the Reservoir due to Carbon Dioxide Injection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Lehua; Oldenburg, Curtis M.

Potential CO 2 leakage through existing open wellbores is one of the most significant hazards that need to be addressed in geologic carbon sequestration (GCS) projects. In the framework of the National Risk Assessment Partnership (NRAP) which requires fast computations for uncertainty analysis, rigorous simulation of the coupled wellbore-reservoir system is not practical. We have developed a 7,200-point look-up table reduced-order model (ROM) for estimating the potential leakage rate up open wellbores in response to CO 2 injection nearby. The ROM is based on coupled simulations using T2Well/ECO2H which was run repeatedly for representative conditions relevant to NRAP to createmore » a look-up table response-surface ROM. The ROM applies to a wellbore that fully penetrates a 20-m thick reservoir that is used for CO 2 storage. The radially symmetric reservoir is assumed to have initially uniform pressure, temperature, gas saturation, and brine salinity, and it is assumed these conditions are held constant at the far-field boundary (100 m away from the wellbore). In such a system, the leakage can quickly reach quasi-steady state. The ROM table can be used to estimate both the free-phase CO 2 and brine leakage rates through an open well as a function of wellbore and reservoir conditions. Results show that injection-induced pressure and reservoir gas saturation play important roles in controlling leakage. Caution must be used in the application of this ROM because well leakage is formally transient and the ROM lookup table was populated using quasi-steady simulation output after 1000 time steps which may correspond to different physical times for the various parameter combinations of the coupled wellbore-reservoir system.« less

Investigation of phosphoserine and cytidine 5'-phosphate by heteronuclear two-dimensional spectroscopy: samples with strong proton coupling

NASA Astrophysics Data System (ADS)

Bolton, Philip H.

Heteronuclear two-dimensional magnetic resonance is a novel method for investigating the conformations of cellular phosphates. The two-dimensional proton spectra are detected indirectly via the phosphorus-31 nucleus and thus allow determination of proton chemical shifts and coupling constants in situations in which the normal proton spectrum is obscured. Previous investigations of cellular phosphates with relatively simple spin systems have shown that the two-dimensional proton spectrum can be readily related to the normal proton spectrum by subspectral analysis. The normal proton spectrum can be decomposed into two subspectra, one for each polarization of the phosphorus-31 nucleus. The two-dimensional spectrum arises from the difference between the subspectra, and the normal proton spectrum is the sum. This allows simulation of the two-dimensional spectra and hence determination of the proton chemical shifts and coupling constants. Many cellular phosphates of interest, such as 5'-nucleotides and phosphoserine, contain three protons coupled to the phosphorus which are strongly coupled to one another. These samples are amenable to the two-dimensional method and the straightforward subspectral analysis is preserved when a 90° pulse is applied to the protons in the magnetization transfer step. The two-dimensional proton spectra of the samples investigated here have higher resolution than the normal proton spectra, revealing spectral features not readily apparent in the normal proton spectra.

Constitutive Modelling of Resins in the Stiffness Domain

NASA Astrophysics Data System (ADS)

Klasztorny, M.

2004-09-01

An analytic method for inverting the constitutive compliance equations of viscoelasticity for resins is developed. These equations describe the HWKK/H rheological model, which makes it possible to simulate, with a good accuracy, short-, medium- and long-term viscoelastic processes in epoxy and polyester resins. These processes are of first-rank reversible isothermal type. The time histories of deviatoric stresses are simulated with three independent strain history functions of fractional and normal exponential types. The stiffness equations are described by two elastic and six viscoelastic constants having a clear physic meaning (three long-term relaxation coefficients and three relaxation times). The time histories of axiatoric stresses are simulated as perfectly elastic. The inversion method utilizes approximate constitutive stiffness equations of viscoelasticity for the HWKK/H model. The constitutive compliance equations for the model are a basis for determining the exact complex shear stiffness, whereas the approximate constitutive stiffness equations are used for determining the approximate complex shear stiffness. The viscoelastic constants in the stiffness domain are derived by equating the exact and approximate complex shear stiffnesses. The viscoelastic constants are obtained for Epidian 53 epoxy and Polimal 109 polyester resins. The accuracy of the approximate constitutive stiffness equations are assessed by comparing the approximate and exact complex shear stiffnesses. The constitutive stiffness equations for the HWKK/H model are presented in uncoupled (shear/bulk) and coupled forms. Formulae for converting the constants of shear viscoelasticity into the constants of coupled viscoelasticity are given as well.

Controllability of impulse controlled systems of heat equations coupled by constant matrices

NASA Astrophysics Data System (ADS)

Qin, Shulin; Wang, Gengsheng

2017-11-01

This paper studies the approximate and null controllability for impulse controlled systems of heat equations coupled by a pair (A , B) of constant matrices. We present a necessary and sufficient condition for the approximate controllability, which is exactly Kalman's controllability rank condition of (A , B). We prove that when such a system is approximately controllable, the approximate controllability over an interval [ 0 , T ] can be realized by adding controls at arbitrary q (A , B) different control instants 0 <τ1 <τ2 < ⋯ <τ q (A , B) < T, provided that τ q (A , B) -τ1

Schwarzschild-de Sitter spacetime: The role of temperature in the emission of Hawking radiation

NASA Astrophysics Data System (ADS)

Pappas, Thomas; Kanti, Panagiota

2017-12-01

We consider a Schwarzschild-de Sitter (SdS) black hole, and focus on the emission of massless scalar fields either minimally or non-minimally coupled to gravity. We use six different temperatures, two black-hole and four effective ones for the SdS spacetime, as the question of the proper temperature for such a background is still debated in the literature. We study their profiles under the variation of the cosmological constant, and derive the corresponding Hawking radiation spectra. We demonstrate that only few of these temperatures may support significant emission of radiation. We finally compute the total emissivities for each temperature, and show that the non-minimal coupling constant of the scalar field to gravity also affects the relative magnitudes of the energy emission rates.

Current interactions from the one-form sector of nonlinear higher-spin equations

NASA Astrophysics Data System (ADS)

Gelfond, O. A.; Vasiliev, M. A.

2018-06-01

The form of higher-spin current interactions in the sector of one-forms is derived from the nonlinear higher-spin equations in AdS4. Quadratic corrections to higher-spin equations are shown to be independent of the phase of the parameter η = exp ⁡ iφ in the full nonlinear higher-spin equations. The current deformation resulting from the nonlinear higher-spin equations is represented in the canonical form with the minimal number of space-time derivatives. The non-zero spin-dependent coupling constants of the resulting currents are determined in terms of the higher-spin coupling constant η η bar . Our results confirm the conjecture that (anti-)self-dual nonlinear higher-spin equations result from the full system at (η = 0) η bar = 0.

Correct definition of color singlet P-wave non-perturbative matrix element of heavy quarkonium production

NASA Astrophysics Data System (ADS)

Nayak, Gouranga C.

2017-09-01

Recently we have proved factorization of infrared divergences in NRQCD S-wave heavy quarkonium production at high energy colliders at all orders in coupling constant. One of the problem which still exists in the higher order pQCD calculation of color singlet P-wave heavy quarkonium production/anihillation is the appearance of noncanceling infrared divergences due to real soft gluons exchange, although no such infrared divergences are present in the color singlet S-wave heavy quarkonium. In this paper we find that since the non-perturbative matrix element of the color singlet P-wave heavy quarkonium production contains derivative operators, the gauge links are necessary to make it gauge invariant and be consistent with the factorization of such non-canceling infrared divergences at all orders in coupling constant.

Sound propagation and absorption in foam - A distributed parameter model.

NASA Technical Reports Server (NTRS)

Manson, L.; Lieberman, S.

1971-01-01

Liquid-base foams are highly effective sound absorbers. A better understanding of the mechanisms of sound absorption in foams was sought by exploration of a mathematical model of bubble pulsation and coupling and the development of a distributed-parameter mechanical analog. A solution by electric-circuit analogy was thus obtained and transmission-line theory was used to relate the physical properties of the foams to the characteristic impedance and propagation constants of the analog transmission line. Comparison of measured physical properties of the foam with values obtained from measured acoustic impedance and propagation constants and the transmission-line theory showed good agreement. We may therefore conclude that the sound propagation and absorption mechanisms in foam are accurately described by the resonant response of individual bubbles coupled to neighboring bubbles.

Weak-value amplification as an optimal metrological protocol

NASA Astrophysics Data System (ADS)

Alves, G. Bié; Escher, B. M.; de Matos Filho, R. L.; Zagury, N.; Davidovich, L.

2015-06-01

The implementation of weak-value amplification requires the pre- and postselection of states of a quantum system, followed by the observation of the response of the meter, which interacts weakly with the system. Data acquisition from the meter is conditioned to successful postselection events. Here we derive an optimal postselection procedure for estimating the coupling constant between system and meter and show that it leads both to weak-value amplification and to the saturation of the quantum Fisher information, under conditions fulfilled by all previously reported experiments on the amplification of weak signals. For most of the preselected states, full information on the coupling constant can be extracted from the meter data set alone, while for a small fraction of the space of preselected states, it must be obtained from the postselection statistics.

Micromechanical Prediction of the Effective Behavior of Fully Coupled Electro-Magneto-Thermo-Elastic Multiphase Composites

NASA Technical Reports Server (NTRS)

Aboudi, Jacob

2000-01-01

The micromechanical generalized method of cells model is employed for the prediction of the effective moduli of electro-magneto-thermo-elastic composites. These include the effective elastic, piezoelectric, piezomagnetic, dielectric, magnetic permeability, electromagnetic coupling moduli, as well as the effective thermal expansion coefficients and the associated pyroelectric and pyromagnetic constants. Results are given for fibrous and periodically bilaminated composites.

Disformally self-tuning gravity

NASA Astrophysics Data System (ADS)

Emond, William T.; Saffin, Paul M.

2016-03-01

We extend a previous self-tuning analysis of the most general scalar-tensor theory of gravity in four dimensions with second order field equations by considering a generalized coupling to the matter sector. Through allowing a disformal coupling to matter we are able to extend the Fab Four model and construct a new class of theories that are able to tune away the cosmological constant on Friedmann-Lemaitre-Robertson-Walker backgrounds.

Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

PubMed

Mort, Brendan C; Autschbach, Jochen

2006-08-09

Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

Salting Constants of Small Organic Molecules in Aerosol-Relevant Salts and Application to Aerosol Formation in the Southeastern United States

NASA Astrophysics Data System (ADS)

Waxman, E.; Carlton, A. M. G.; Ziemann, P. J.; Volkamer, R. M.

2014-12-01

Secondary organic aerosol (SOA) formation from small water-soluble molecules such as glyoxal and methyl glyoxal is a topic of emerging interest. Results from recent field campaigns, e.g. Waxman et al. (2013, GRL) and Knote et al. (2014, ACP), show that these molecules can form significant SOA mass as a result of 'salting-in'. Salting-in happens when a molecule's solubility increases with salt concentration and salting-out is the reverse. Salting effects modify the solubility exponentially with increasing salt concentration, and thus the effective Henry's law constant can strongly modify partitioning, and multiphase chemical reaction rates in aerosol water. Moreover, the solubility in aerosol water cannot easily inferred based on the solubility in cloud water, as the salting effects could change the solubility by a factor of 104 or more. In this work, we have devised and applied a novel experimental setup to measure salting constants using an ion trap mass spectrometer. We focus on small, water soluble molecules like methyl glyoxal and similar compounds and measure salting constants for aerosol-relevant salts including ammonium sulfate, ammonium nitrate, and sodium chloride. The Setschenow salting-constant values are then used to parameterize the effects of salting in CMAQ. We present a series of sensitivity studies of the effects that inorganic aerosols have on the SOA formation from small soluble molecules in the southeastern United States.

A de Sitter tachyonic braneworld revisited

NASA Astrophysics Data System (ADS)

Barbosa-Cendejas, Nandinii; Cartas-Fuentevilla, Roberto; Herrera-Aguilar, Alfredo; Rigel Mora-Luna, Refugio; da Rocha, Roldão

2018-01-01

Within the framework of braneworlds, several interesting physical effects can be described in a wide range of energy scales, starting from high-energy physics to cosmology and low-energy physics. An usual way to generate a thick braneworld model relies in coupling a bulk scalar field to higher dimensional warped gravity. Quite recently, a novel braneworld was generated with the aid of a tachyonic bulk scalar field, having several remarkable properties. It comprises a regular and stable solution that contains a relevant 3-brane with de Sitter induced metric, arising as an exact solution to the 5D field equations, describing the inflationary eras of our Universe. Besides, it is asymptotically flat, despite of the presence of a negative 5D cosmological constant, which is an interesting feature that contrasts with most of the known, asymptotically either dS or AdS models. Moreover, it encompasses a graviton spectrum with a single massless bound state, accounting for 4D gravity localized on the brane, separated from the continuum of Kaluza-Klein massive graviton modes by a mass gap that makes the 5D corrections to Newton's law to decay exponentially. Finally, gauge, scalar and fermion fields are also shown to be localized on this braneworld. In this work, we show that this tachyonic braneworld allows for a nontrivial solution with a vanishing 5D cosmological constant that preserves all the above mentioned remarkable properties with a less amount of parameters, constituting an important contribution to the construction of a realistic cosmological braneworld model.

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide

DOE PAGES

Salter-Blanc, Alexandra J.; Bylaska, Eric J.; Lyon, Molly A.; ...

2016-04-13

New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO 2) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. Here in this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammettmore » $$\\sigma$$ constants ($$\\sigma^-$$), pK as of the amines, and energies of the highest occupied molecular orbital (E HOMO)] to specific for the likely rate-limiting step [one-electron oxidation potentials (E ox)]. The selection of calculated descriptors (pK a), E HOMO, and E ox) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO 2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to E HOMO (calculated with a modest level of theory).« less

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salter-Blanc, Alexandra J.; Bylaska, Eric J.; Lyon, Molly A.

New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO 2) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. Here in this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammettmore » $$\\sigma$$ constants ($$\\sigma^-$$), pK as of the amines, and energies of the highest occupied molecular orbital (E HOMO)] to specific for the likely rate-limiting step [one-electron oxidation potentials (E ox)]. The selection of calculated descriptors (pK a), E HOMO, and E ox) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO 2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to E HOMO (calculated with a modest level of theory).« less

Quasinormal modes of the BTZ black hole under scalar perturbations with a non-minimal coupling: exact spectrum

NASA Astrophysics Data System (ADS)

Panotopoulos, Grigoris

2018-06-01

We perturb the non-rotating BTZ black hole with a non-minimally coupled massless scalar field, and we compute the quasinormal spectrum exactly. We solve the radial equation in terms of hypergeometric functions, and we obtain an analytical expression for the quasinormal frequencies. In addition, we compare our analytical results with the 6th order semi-analytical WKB method, and we find an excellent agreement. The impact of the nonminimal coupling as well as of the cosmological constant on the quasinormal spectrum is briefly discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu Cenke

In this paper, we calculate the entanglement Renyi entropy of two coupled gapless systems in general spatial dimension d. The gapless systems can be either conformal field theories or Fermi liquids. We assume the two systems are coupled uniformly in an h-dimensional submanifold of the space, with 0{<=}h{<=}d. We will focus on the scaling of the Renyi entropy with the size of the system, and its scaling with the intersystem coupling constant g. Three approaches will be used for our calculation: (1) exact calculation with ground-state wave functional, (2) perturbative calculation with functional path integral, and (3) scaling argument.

Dark energy and the BOOMERANG data.

PubMed

Amendola, L

2001-01-08

The recent high-quality BOOMERANG data allow the testing of many competing cosmological models. Here I present a seven-parameter likelihood analysis of dark energy models with exponential potential and explicit coupling to dark matter. The BOOMERANG data constrain the dimensionless coupling beta to be smaller than 0.1, an order of magnitude better than previous limits. In terms of the constant xi of nonminimally coupled theories, this amounts to xi<0.01. On the other hand, BOOMERANG does not have enough sensitivity to put constraints on the potential slope.

How Internally Coupled Ears Generate Temporal and Amplitude Cues for Sound Localization.

PubMed

Vedurmudi, A P; Goulet, J; Christensen-Dalsgaard, J; Young, B A; Williams, R; van Hemmen, J L

2016-01-15

In internally coupled ears, displacement of one eardrum creates pressure waves that propagate through air-filled passages in the skull and cause displacement of the opposing eardrum, and conversely. By modeling the membrane, passages, and propagating pressure waves, we show that internally coupled ears generate unique amplitude and temporal cues for sound localization. The magnitudes of both these cues are directionally dependent. The tympanic fundamental frequency segregates a low-frequency regime with constant time-difference magnification from a high-frequency domain with considerable amplitude magnification.

Particle-like solutions of the Einstein-Dirac-Maxwell equations

NASA Astrophysics Data System (ADS)

Finster, Felix; Smoller, Joel; Yau, Shing-Tung

1999-08-01

We consider the coupled Einstein-Dirac-Maxwell equations for a static, spherically symmetric system of two fermions in a singlet spinor state. Soliton-like solutions are constructed numerically. The stability and the properties of the ground state solutions are discussed for different values of the electromagnetic coupling constant. We find solutions even when the electromagnetic coupling is so strong that the total interaction is repulsive in the Newtonian limit. Our solutions are regular and well-behaved; this shows that the combined electromagnetic and gravitational self-interaction of the Dirac particles is finite.

Gravitational lensing of photons coupled to massive particles

NASA Astrophysics Data System (ADS)

Glicenstein, J.-F.

2018-04-01

The gravitational deflection of massless and massive particles, both with and without spin, has been extensively studied. This paper discusses the lensing of a particle which oscillates between two interaction eigenstates. The deflection angle, lens equation and time delay between images are derived in a model of photon to hidden-photon oscillations. In the case of coherent oscillations, the coupled photon behaves as a massive particle with a mass equal to the product of the coupling constant and hidden-photon mass. The conditions for observing coherent photon-hidden photon lensing are discussed.

Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yaghlane, Saida Ben; Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr

2013-11-07

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality.more » By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.« less

Domain-wall motion at an ultrahigh speed driven by spin-orbit torque in synthetic antiferromagnets.

PubMed

Yu, Ziyang; Zhang, Yue; Zhang, Zhenhua; Cheng, Ming; Lu, Zhihong; Yang, Xiaofei; Shi, Jing; Xiong, Rui

2018-04-27

In this article, we present our numerical investigation about the spin-orbit-torque induced domain-wall (DW) motion in a synthetic antiferromagnetic multilayer nanotrack. This nanotrack was composed by two ferromagnetic (FM) layers with a RKKY inter-layer antiferromagnetic (AFM) exchange coupling. The velocity of DW was well manipulated by varying parameters including inter-layer exchange constant, the Dzyaloshinskii-Moriya interaction (DMI) strength, the current density and the magnetic anisotropy. The DW velocity was found to be strictly related to the orientation of the moments in the two FM layers. When the interlayer exchange constant or the DMI constant were larger than a critical value, there was a large angle between the moments in one FM layer and that in the other one under the current, and the DW was driven to move at an ultrahigh speed (around 10 000 m s -1 ). However, when the DMI or the AFM exchange coupling was weaker than the critical value, the moments in one FM layer were parallel to that in the other one under the current, and the velocity was significantly reduced.

Band excitation method applicable to scanning probe microscopy

DOEpatents

Jesse, Stephen [Knoxville, TN; Kalinin, Sergei V [Knoxville, TN

2010-08-17

Methods and apparatus are described for scanning probe microscopy. A method includes generating a band excitation (BE) signal having finite and predefined amplitude and phase spectrum in at least a first predefined frequency band; exciting a probe using the band excitation signal; obtaining data by measuring a response of the probe in at least a second predefined frequency band; and extracting at least one relevant dynamic parameter of the response of the probe in a predefined range including analyzing the obtained data. The BE signal can be synthesized prior to imaging (static band excitation), or adjusted at each pixel or spectroscopy step to accommodate changes in sample properties (adaptive band excitation). An apparatus includes a band excitation signal generator; a probe coupled to the band excitation signal generator; a detector coupled to the probe; and a relevant dynamic parameter extractor component coupled to the detector, the relevant dynamic parameter extractor including a processor that performs a mathematical transform selected from the group consisting of an integral transform and a discrete transform.

Band excitation method applicable to scanning probe microscopy

DOEpatents

Jesse, Stephen; Kalinin, Sergei V

2013-05-28

Methods and apparatus are described for scanning probe microscopy. A method includes generating a band excitation (BE) signal having finite and predefined amplitude and phase spectrum in at least a first predefined frequency band; exciting a probe using the band excitation signal; obtaining data by measuring a response of the probe in at least a second predefined frequency band; and extracting at least one relevant dynamic parameter of the response of the probe in a predefined range including analyzing the obtained data. The BE signal can be synthesized prior to imaging (static band excitation), or adjusted at each pixel or spectroscopy step to accommodate changes in sample properties (adaptive band excitation). An apparatus includes a band excitation signal generator; a probe coupled to the band excitation signal generator; a detector coupled to the probe; and a relevant dynamic parameter extractor component coupled to the detector, the relevant dynamic parameter extractor including a processor that performs a mathematical transform selected from the group consisting of an integral transform and a discrete transform.

A comparative study of novel spectrophotometric resolution techniques applied for pharmaceutical mixtures with partially or severely overlapped spectra

NASA Astrophysics Data System (ADS)

Lotfy, Hayam M.; Tawakkol, Shereen M.; Fahmy, Nesma M.; Shehata, Mostafa A.

2015-02-01

Simultaneous determination of mixtures of lidocaine hydrochloride (LH), flucortolone pivalate (FCP), in presence of chlorquinaldol (CQ) without prior separation steps was applied using either successive or progressive resolution techniques. According to the concentration of CQ the extent of overlapping changed so it can be eliminated from the mixture to get the binary mixture of LH and FCP using ratio subtraction method for partially overlapped spectra or constant value via amplitude difference followed by ratio subtraction or constant center followed by spectrum subtraction spectrum subtraction for severely overlapped spectra. Successive ratio subtraction was coupled with extended ratio subtraction, constant multiplication, derivative subtraction coupled constant multiplication, and spectrum subtraction can be applied for the analysis of partially overlapped spectra. On the other hand severely overlapped spectra can be analyzed by constant center and the novel methods namely differential dual wavelength (D1 DWL) for CQ, ratio difference and differential derivative ratio (D1 DR) for FCP, while LH was determined by applying constant value via amplitude difference followed by successive ratio subtraction, and successive derivative subtraction. The spectra of the cited drugs can be resolved and their concentrations are determined progressively from the same ratio spectrum using amplitude modulation method. The specificity of the developed methods was investigated by analyzing laboratory prepared mixtures and were successfully applied for the analysis of pharmaceutical formulations containing the cited drugs with no interference from additives. The proposed methods were validated according to the ICH guidelines. The obtained results were statistically compared with those of the official or reported methods; using student t-test, F-test, and one way ANOVA, showing no significant difference with respect to accuracy and precision.

Numerical Simulation of Pulse Detonation Rocket-Induced MHD Ejector (PDRIME) Concepts for Advanced Propulsion Systems

DTIC Science & Technology

2012-02-28

Coupling in Detonation Waves: 1D Dynamics”, Paper 89, 23rd International Colloquium on the Dynamics of Explosions and Reactive ...and temperature, and can be modeled as a constant volume reaction , which is more efficient than a constant pressure reaction . After the detonation ... kinetics , and flow processes using high order numerical methods. A fifth-order WENO (weighted essentially non -oscillatory12,13) scheme was used

Observational constraints on holographic tachyonic dark energy in interaction with dark matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Micheletti, Sandro M. R., E-mail: smrm@fma.if.usp.br

2010-05-01

We discuss an interacting tachyonic dark energy model in the context of the holographic principle. The potential of the holographic tachyon field in interaction with dark matter is constructed. The model results are compared with CMB shift parameter, baryonic acoustic oscilations, lookback time and the Constitution supernovae sample. The coupling constant of the model is compatible with zero, but dark energy is not given by a cosmological constant.

Direct measurement of electron transfer distance decay constants of single redox proteins by electrochemical tunneling spectroscopy.

PubMed

Artés, Juan M; Díez-Pérez, Ismael; Sanz, Fausto; Gorostiza, Pau

2011-03-22

We present a method to measure directly and at the single-molecule level the distance decay constant that characterizes the rate of electron transfer (ET) in redox proteins. Using an electrochemical tunneling microscope under bipotentiostatic control, we obtained current−distance spectroscopic recordings of individual redox proteins confined within a nanometric tunneling gap at a well-defined molecular orientation. The tunneling current decays exponentially, and the corresponding decay constant (β) strongly supports a two-step tunneling ET mechanism. Statistical analysis of decay constant measurements reveals differences between the reduced and oxidized states that may be relevant to the control of ET rates in enzymes and biological electron transport chains.

Self-acceleration in scalar-bimetric theories

NASA Astrophysics Data System (ADS)

Brax, Philippe; Valageas, Patrick

2018-05-01

We describe scalar-bimetric theories where the dynamics of the Universe are governed by two separate metrics, each with an Einstein-Hilbert term. In this setting, the baryonic and dark matter components of the Universe couple to metrics which are constructed as functions of these two gravitational metrics. More precisely, the two metrics coupled to matter are obtained by a linear combination of their vierbeins, with scalar-dependent coefficients. The scalar field, contrary to dark-energy models, does not have a potential of which the role is to mimic a late-time cosmological constant. The late-time acceleration of the expansion of the Universe can be easily obtained at the background level in these models by appropriately choosing the coupling functions appearing in the decomposition of the vierbeins for the baryonic and dark matter metrics. We explicitly show how the concordance model can be retrieved with negligible scalar kinetic energy. This requires the scalar coupling functions to show variations of order unity during the accelerated expansion era. This leads in turn to deviations of order unity for the effective Newton constants and a fifth force that is of the same order as Newtonian gravity, with peculiar features. The baryonic and dark matter self-gravities are amplified although the gravitational force between baryons and dark matter is reduced and even becomes repulsive at low redshift. This slows down the growth of baryonic density perturbations on cosmological scales, while dark matter perturbations are enhanced. These scalar-bimetric theories have a perturbative cutoff scale of the order of 1 AU, which prevents a precise comparison with Solar System data. On the other hand, we can deduce strong requirements on putative UV completions by analyzing the stringent constraints in the Solar System. Hence, in our local environment, the upper bound on the time evolution of Newton's constant requires an efficient screening mechanism that both damps the fifth force on small scales and decouples the local value of Newton constant from its cosmological value. This cannot be achieved by a quasistatic chameleon mechanism and requires going beyond the quasistatic regime and probably using derivative screenings, such as Kmouflage or Vainshtein screening, on small scales.

Constraining cosmologies with fundamental constants - I. Quintessence and K-essence

NASA Astrophysics Data System (ADS)

Thompson, Rodger I.; Martins, C. J. A. P.; Vielzeuf, P. E.

2013-01-01

Many cosmological models invoke rolling scalar fields to account for the observed acceleration of the expansion of the Universe. These theories generally include a potential V(φ) which is a function of the scalar field φ. Although V(φ) can be represented by a very diverse set of functions, recent work has shown that under some conditions, such as the slow-roll conditions, the equation of state parameter w is either independent of the form of V(φ) or part of family of solutions with only a few parameters. In realistic models of this type the scalar field couples to other sectors of the model leading to possibly observable changes in the fundamental constants such as the fine structure constant α and the proton to electron mass ratio μ. Although the current situation on a possible variance of α is complicated, there are firm limitations on the variance of μ in the early universe. This paper explores the limits this puts on the validity of various cosmologies that invoke rolling scalar fields. We find that the limit on the variation of μ puts significant constraints on the product of a cosmological parameter w + 1 and a new physics parameter ζ2μ, the coupling constant between μ and the rolling scalar field. Even when the cosmologies are restricted to very slow roll conditions either the value of ζμ must be at the lower end of or less than its expected values or the value of w + 1 must be restricted to values vanishingly close to 0. This implies that either the rolling scalar field is very weakly coupled to the electromagnetic field, small ζμ, very weakly coupled to gravity, (w + 1) ≈ 0 or both. These results stress that adherence to the measured invariance in μ is a very significant test of the validity of any proposed cosmology and any new physics it requires. The limits on the variation of μ also produces a significant tension with the reported changes in the value of α.

Manufactured solutions for the three-dimensional Euler equations with relevance to Inertial Confinement Fusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Waltz, J., E-mail: jwaltz@lanl.gov; Canfield, T.R.; Morgan, N.R.

2014-06-15

We present a set of manufactured solutions for the three-dimensional (3D) Euler equations. The purpose of these solutions is to allow for code verification against true 3D flows with physical relevance, as opposed to 3D simulations of lower-dimensional problems or manufactured solutions that lack physical relevance. Of particular interest are solutions with relevance to Inertial Confinement Fusion (ICF) capsules. While ICF capsules are designed for spherical symmetry, they are hypothesized to become highly 3D at late time due to phenomena such as Rayleigh–Taylor instability, drive asymmetry, and vortex decay. ICF capsules also involve highly nonlinear coupling between the fluid dynamicsmore » and other physics, such as radiation transport and thermonuclear fusion. The manufactured solutions we present are specifically designed to test the terms and couplings in the Euler equations that are relevant to these phenomena. Example numerical results generated with a 3D Finite Element hydrodynamics code are presented, including mesh convergence studies.« less

Studies of ARO-Relevant Fuels using Shock Tube/Laser Absorption Methods

DTIC Science & Technology

2017-08-19

elementary reaction rate constants. These experimental methods are the mainstay of this ARO research program at Stanford. The primary scientific... methods and able to pursue careers as leaders in science and engineering in the United States. Results Dissemination: Descriptions of the research have...constants. These experimental methods are the mainstay of this ARO research program at Stanford. The primary scientific problem that this research

Nonclassical properties of coherent light in a pair of coupled anharmonic oscillators

NASA Astrophysics Data System (ADS)

Alam, Nasir; Mandal, Swapan

2016-01-01

The Hamiltonian and hence the equations of motion involving the field operators of two anharmonic oscillators coupled through a linear one is framed. It is found that these equations of motion involving the non-commuting field operators are nonlinear and are coupled to each other and hence pose a great problem for getting the solutions. In order to investigate the dynamics and hence the nonclassical properties of the radiation fields, we obtain approximate analytical solutions of these coupled nonlinear differential equations involving the non-commuting field operators up to the second orders in anharmonic and coupling constants. These solutions are found useful for investigating the squeezing of pure and mixed modes, amplitude squared squeezing, principal squeezing, and the photon antibunching of the input coherent radiation field. With the suitable choice of the parameters (photon number in various field modes, anharmonic, and coupling constants, etc.), we calculate the second order variances of field quadratures of various modes and hence the squeezing, amplitude squared, and mixed mode squeezing of the input coherent light. In the absence of anharmonicities, it is found that these nonlinear nonclassical phenomena (squeezing of pure and mixed modes, amplitude squared squeezing and photon antibunching) are completely absent. The percentage of squeezing, mixed mode squeezing, amplitude squared squeezing increase with the increase of photon number and the dimensionless interaction time. The collapse and revival phenomena in squeezing, mixed mode squeezing and amplitude squared squeezing are exhibited. With the increase of the interaction time, the monotonic increasing nature of the squeezing effects reveal the presence of unwanted secular terms. It is established that the mere coupling of two oscillators through a third one does not produces the squeezing effects of input coherent light. However, the pure nonclassical phenomena of antibunching of photons in vacuum field modes are obtained through the mere coupling and hence the transfers of photons from the remaining coupled mode.

Spin-lattice relaxation-rate anomaly at structural phase transitions

NASA Astrophysics Data System (ADS)

Levanyuk, A. P.; Minyukov, S. A.; Etrillard, J.; Toudic, B.

1997-12-01

The theory of spin-lattice relaxation (SLR)-rate anomaly at structural phase transitions proposed about 30 years ago is reconsidered taking into account that knowledge about the relevant lattice response functions has changed considerably. We use both the results of previous authors and perform original calculations of the response functions when it is necessary. We consider displacive systems and use the perturbation theory to treat the lattice anharmonicities in a broad temperature region whenever possible. Some comments about the order-disorder systems are made as well. The possibility of linear coupling of the order parameter and the resonance frequency is always assumed. It is found that in the symmetrical phase the anomaly is due to the one-phonon processes, the anomalous part being proportional to either (T-Tc)-1 or (T-Tc)-1/2 depending on some condition on the soft-mode dispersion. In both cases the value of the SLR rate at the boundary of applicabity of the theory (close to the phase transition) is estimated to be 102-103 times more than the typical value of the SLR rate in an ideal crystal. An essential specific feature of the nonsymmetrical phase is appearance of third-order anharmonicities that are well known to lead to a low-frequency dispersion of the order-parameter damping constant. We have found that this constant exhibits, in addition, a strong wave-vector dispersion, so that the damping constant determing the SLR rate is quite different from that at zero wave vector. In the case of two-component order parameter the damping constant for the component with nonzero equilibrium value is different from that for the other component, the difference is of the same order of magnitude as the damping constants themselves. In the case of the incommensurate phase a part of the mentioned third-order anharmonicity is responsible for longitudinal-transversal interaction that is well known to influence the static longitudinal response function. We calculate as well the dynamic response function to find that for the SLR calculations the imaginary part is of main importance. Due to this interaction the longitudinal SLR rate acquires a dependence on the Larmor frequency. This dependence is however, fairly weak: a logarithmic one. The implications of the obtained results for interpretation of the experimental data on SLR in incommensurate phase are discussed as well.

COSMOLOGY OF CHAMELEONS WITH POWER-LAW COUPLINGS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mota, David F.; Winther, Hans A.

2011-05-20

In chameleon field theories, a scalar field can couple to matter with gravitational strength and still evade local gravity constraints due to a combination of self-interactions and the couplings to matter. Originally, these theories were proposed with a constant coupling to matter; however, the chameleon mechanism also extends to the case where the coupling becomes field dependent. We study the cosmology of chameleon models with power-law couplings and power-law potentials. It is found that these generalized chameleons, when viable, have a background expansion very close to {Lambda}CDM, but can in some special cases enhance the growth of the linear perturbationsmore » at low redshifts. For the models we consider, it is found that this region of the parameter space is ruled out by local gravity constraints. Imposing a coupling to dark matter only, the local constraints are avoided, and it is possible to have observable signatures on the linear matter perturbations.« less

Existence of topological multi-string solutions in Abelian gauge field theories

NASA Astrophysics Data System (ADS)

Han, Jongmin; Sohn, Juhee

2017-11-01

In this paper, we consider a general form of self-dual equations arising from Abelian gauge field theories coupled with the Einstein equations. By applying the super/subsolution method, we prove that topological multi-string solutions exist for any coupling constant, which improves previously known results. We provide two examples for application: the self-dual Einstein-Maxwell-Higgs model and the gravitational Maxwell gauged O(3) sigma model.

Influence of coupling distribution on some acoustic resonant effects in amorphous compounds

NASA Astrophysics Data System (ADS)

Devaud, M.; Prieur, J.-Y.

1988-08-01

The consequences of taking into account the distribution of the coupling constants between phonons and two level systems in amorphous compounds are considered in two concrete experimental situations: saturation and hole-burning experiments. It is shown that, if the general shapes of the variation curves are not much influenced by the distribution, however it is essential to take it into account when determining the critical power.

Torque-coupled thermodynamic model for FoF1 -ATPase

NASA Astrophysics Data System (ADS)

Ai, Guangkuo; Liu, Pengfei; Ge, Hao

2017-05-01

FoF1 -ATPase is a motor protein complex that utilizes transmembrane ion flow to drive the synthesis of adenosine triphosphate (ATP) from adenosine diphosphate (ADP) and phosphate (Pi). While many theoretical models have been proposed to account for its rotary activity, most of them focus on the Fo or F1 portions separately rather than the complex as a whole. Here, we propose a simple but new torque-coupled thermodynamic model of FoF1 -ATPase. Solving this model at steady state, we find that the monotonic variation of each portion's efficiency becomes much more robust over a wide range of parameters when the Fo and F1 portions are coupled together, as compared to cases when they are considered separately. Furthermore, the coupled model predicts the dependence of each portion's kinetic behavior on the parameters of the other. Specifically, the power and efficiency of the F1 portion are quite sensitive to the proton gradient across the membrane, while those of the Fo portion as well as the related Michaelis constants for proton concentrations respond insensitively to concentration changes in the reactants of ATP synthesis. The physiological proton gradient across the membrane in the Fo portion is also shown to be optimal for the Michaelis constants of ADP and phosphate in the F1 portion during ATP synthesis. Together, our coupled model is able to predict key dynamic and thermodynamic features of the FoF1 -ATPase in vivo semiquantitatively, and suggests that such coupling approach could be further applied to other biophysical systems.

An asymptotic safety scenario for gauged chiral Higgs-Yukawa models

NASA Astrophysics Data System (ADS)

Gies, Holger; Rechenberger, Stefan; Scherer, Michael M.; Zambelli, Luca

2013-12-01

We investigate chiral Higgs-Yukawa models with a non-abelian gauged left-handed sector reminiscent to a sub-sector of the standard model. We discover a new weak-coupling fixed-point behavior that allows for ultraviolet complete RG trajectories which can be connected with a conventional long-range infrared behavior in the Higgs phase. This non-trivial ultraviolet behavior is characterized by asymptotic freedom in all interaction couplings, but a quasi conformal behavior in all mass-like parameters. The stable microscopic scalar potential asymptotically approaches flatness in the ultraviolet, however, with a non-vanishing minimum increasing inversely proportional to the asymptotically free gauge coupling. This gives rise to non-perturbative—though weak-coupling—threshold effects which induce ultraviolet stability along a line of fixed points. Despite the weak-coupling properties, the system exhibits non-Gaußian features which are distinctly different from its standard perturbative counterpart: e.g., on a branch of the line of fixed points, we find linear instead of quadratically running renormalization constants. Whereas the Fermi constant and the top mass are naturally of the same order of magnitude, our model generically allows for light Higgs boson masses. Realistic mass ratios are related to particular RG trajectories with a "walking" mid-momentum regime.

Analysis of Functional Coupling: Mitochondrial Creatine Kinase and Adenine Nucleotide Translocase

PubMed Central

Vendelin, Marko; Lemba, Maris; Saks, Valdur A.

2004-01-01

The mechanism of functional coupling between mitochondrial creatine kinase (MiCK) and adenine nucleotide translocase (ANT) in isolated heart mitochondria is analyzed. Two alternative mechanisms are studied: 1), dynamic compartmentation of ATP and ADP, which assumes the differences in concentrations of the substrates between intermembrane space and surrounding solution due to some diffusion restriction and 2), direct transfer of the substrates between MiCK and ANT. The mathematical models based on these possible mechanisms were composed and simulation results were compared with the available experimental data. The first model, based on a dynamic compartmentation mechanism, was not sufficient to reproduce the measured values of apparent dissociation constants of MiCK reaction coupled to oxidative phosphorylation. The second model, which assumes the direct transfer of substrates between MiCK and ANT, is shown to be in good agreement with experiments—i.e., the second model reproduced the measured constants and the estimated ADP flux, entering mitochondria after the MiCK reaction. This model is thermodynamically consistent, utilizing the free energy profiles of reactions. The analysis revealed the minimal changes in the free energy profile of the MiCK-ANT interaction required to reproduce the experimental data. A possible free energy profile of the coupled MiCK-ANT system is presented. PMID:15240503

Influence of silane coupling agent on microstructure and properties of CCTO-P(VDF-CTFE) composites

NASA Astrophysics Data System (ADS)

Tong, Yang; Zhang, Lin; Bass, Patrick; Rolin, Terry D.; Cheng, Z.-Y.

Influence of the coupling agent on microstructure and dielectric properties of ceramic-polymer composites is systematically studied using CaCu3Ti4O12 (CCTO) as the filler, trichloro-(1H,1H,2H,2H-perfluorooctyl)-silane (Cl3-silane) as coupling agent, and P(VDF-CTFE) 88/12mol.% copolymer as the matrix. It is demonstrated that Cl3-silane molecules can be attached onto CCTO surface using a simple process. The experimental results show that coating CCTO with Cl3-silane can improve the microstructure uniformity of the composites due to the good wettability between Cl3-silane and P(VDF-CTFE), which also significantly improves the electric breakdown field of the composites. It is found that the composites using CCTO coated with 1.0wt.% Cl3-silane exhibit a higher dielectric constant with a higher electric breakdown field. For the composites with 15vol.% CCTO that is coated with 1.0wt.% Cl3-silane, an electric breakdown field of more than 240MV/m is obtained with an energy density of more than 4.5J/cm3. It is also experimentally found that the dielectric constant can be used to easily identify the optimized content of coupling agent.

Towards a multiconfigurational method of increments

NASA Astrophysics Data System (ADS)

Fertitta, E.; Koch, D.; Paulus, B.; Barcza, G.; Legeza, Ö.

2018-06-01

The method of increments (MoI) allows one to successfully calculate cohesive energies of bulk materials with high accuracy, but it encounters difficulties when calculating dissociation curves. The reason is that its standard formalism is based on a single Hartree-Fock (HF) configuration whose orbitals are localised and used for the many-body expansion. In situations where HF does not allow a size-consistent description of the dissociation, the MoI cannot be guaranteed to yield proper results either. Herein, we address the problem by employing a size-consistent multiconfigurational reference for the MoI formalism. This leads to a matrix equation where a coupling derived by the reference itself is employed. In principle, such an approach allows one to evaluate approximate values for the ground as well as excited states energies. While the latter are accurate close to the avoided crossing only, the ground state results are very promising for the whole dissociation curve, as shown by the comparison with density matrix renormalisation group benchmarks. We tested this two-state constant-coupling MoI on beryllium rings of different sizes and studied the error introduced by the constant coupling.

Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

NASA Astrophysics Data System (ADS)

Perlík, Václav; Seibt, Joachim; Cranston, Laura J.; Cogdell, Richard J.; Lincoln, Craig N.; Savolainen, Janne; Šanda, František; Mančal, Tomáš; Hauer, Jürgen

2015-06-01

The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system's Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.

Energy conversion and momentum coupling of the sub-kJ laser ablation of aluminum in air atmosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mori, Koichi; Maruyama, Ryo; Shimamura, Kohei

2015-08-21

Energy conversion and momentum coupling using nano-second 1-μm-wavelength pulse laser irradiation on an aluminum target were measured in air and nitrogen gas atmospheres over a wide range of laser pulse energies from sub-J to sub-kJ. From the expansion rate of the shock wave, the blast-wave energy conversion efficiency, η{sub bw}, was deduced as 0.59 ± 0.02 in the air atmosphere at an ambient pressure from 30 to 101 kPa for a constant laser fluence at 115 J/cm{sup 2}. Moreover, the momentum coupling of a circular disk target was formulated uniquely as a function of the dimensionless shock-wave radius and the ratio of the lasermore » spot radius to the disk radius, while η{sub bw} could be approximated as constant for the laser fluence from 4.7 to 4.1 kJ/cm{sup 2}, and the ambient pressure from 0.1 to 101 kPa.« less

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOEpatents

Moore, Arnold R.

1984-01-01

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon which has a significantly small minority carrier diffusion length using the constant magnitude surface-photovoltage (SPV) method. Steady or modulated illumination at several wavelengths provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPV for each wavelength. A drop of a transparent electrolyte solution containing redox couples (preferably quinhydrone) having an oxidation-reduction potential (E) in the order of +0.6 to -1.65 volts couples the SPV to a measurement system. The drop of redox couple solution functions to create a liquid Schottky barrier at the surface of the material. Illumination light is passed through a transparent rod supported over the surface and through the drop of transparent electrolyte. The drop is held in the gap between the rod and the surface. Steady red light is also used as an optical bias to reduce deleterious space-charge effects that occur in amorphous silicon.

Strong coupling constant from Adler function in lattice QCD

NASA Astrophysics Data System (ADS)

Hudspith, Renwick J.; Lewis, Randy; Maltman, Kim; Shintani, Eigo

2016-09-01

We compute the QCD coupling constant, αs, from the Adler function with vector hadronic vacuum polarization (HVP) function. On the lattice, Adler function can be measured by the differential of HVP at two different momentum scales. HVP is measured from the conserved-local vector current correlator using nf = 2 + 1 flavor Domain Wall lattice data with three different lattice cutoffs, up to a-1 ≈ 3.14 GeV. To avoid the lattice artifact due to O(4) symmetry breaking, we set the cylinder cut on the lattice momentum with reflection projection onto vector current correlator, and it then provides smooth function of momentum scale for extracted HVP. We present a global fit of the lattice data at a justified momentum scale with three lattice cutoffs using continuum perturbation theory at 𝒪(αs4) to obtain the coupling in the continuum limit at arbitrary scale. We take the running to Z boson mass through the appropriate thresholds, and obtain αs(5)(MZ) = 0.1191(24)(37) where the first is statistical error and the second is systematic one.

Dark energy and equivalence principle constraints from astrophysical tests of the stability of the fine-structure constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martins, C.J.A.P.; Pinho, A.M.M.; Alves, R.F.C.

2015-08-01

Astrophysical tests of the stability of fundamental couplings, such as the fine-structure constant α, are becoming an increasingly powerful probe of new physics. Here we discuss how these measurements, combined with local atomic clock tests and Type Ia supernova and Hubble parameter data, constrain the simplest class of dynamical dark energy models where the same degree of freedom is assumed to provide both the dark energy and (through a dimensionless coupling, ζ, to the electromagnetic sector) the α variation. Specifically, current data tightly constrains a combination of ζ and the present dark energy equation of state w{sub 0}. Moreover, inmore » these models the new degree of freedom inevitably couples to nucleons (through the α dependence of their masses) and leads to violations of the Weak Equivalence Principle. We obtain indirect bounds on the Eötvös parameter η that are typically stronger than the current direct ones. We discuss the model-dependence of our results and briefly comment on how the forthcoming generation of high-resolution ultra-stable spectrographs will enable significantly tighter constraints.« less

Loads Correlation of a Full-Scale UH-60A Airloads Rotor in a Wind Tunnel

NASA Technical Reports Server (NTRS)

Yeo, Hyeonsoo; Romander, Ethan A.

2012-01-01

Wind tunnel measurements of the rotor trim, blade airloads, and structural loads of a full-scale UH-60A Black Hawk main rotor are compared with calculations obtained using the comprehensive rotorcraft analysis CAMRAD II and a coupled CAMRAD II/OVERFLOW 2 analysis. A speed sweep at constant lift up to an advance ratio of 0.4 and a thrust sweep at constant speed into deep stall are investigated. The coupled analysis shows significant improvement over comprehensive analysis. Normal force phase is better captured and pitching moment magnitudes are better predicted including the magnitude and phase of the two stall events in the fourth quadrant at the deeply stalled condition. Structural loads are, in general, improved with the coupled analysis, but the magnitude of chord bending moment is still significantly underpredicted. As there are three modes around 4 and 5/rev frequencies, the structural responses to the 5/rev airloads due to dynamic stall are magnified and thus care must be taken in the analysis of the deeply stalled condition.

Bulk axions, brane back-reaction and fluxes

NASA Astrophysics Data System (ADS)

Burgess, C. P.; van Nierop, L.

2011-02-01

Extra-dimensional models can involve bulk pseudo-Goldstone bosons (pGBs) whose shift symmetry is explicitly broken only by physics localized on branes. Reliable calculation of their low-energy potential is often difficult because it requires an understanding of the dynamics that stabilizes the geometry of the extra dimensions. Rugby ball solutions provide simple examples of extra-dimensional configurations for which two compact extra dimensions are stabilized in the presence of only positive-tension brane sources. The effects of brane back-reaction can be computed explicitly for these systems, allowing the calculation of the shape of the low-energy pGB potential, V 4 D ( φ), as a function of the perturbing brane properties, as well as the response of both the extra dimensional and on-brane geometries to this stabilization. If the φ-dependence is a small part of the total brane tension a very general analysis is possible, permitting an exploration of how the system responds to frustration when the two branes disagree on what the proper scalar vacuum should be. We show how the low-energy potential is given by the sum of brane tensions (in agreement with common lore) when only the brane tensions couple to φ. We also show how a direct brane coupling to the flux stabilizing the extra dimensions corrects this result in a way that does not simply amount to the contribution of the flux to the brane tensions. The mass of the low-energy pseudo-Goldstone mode is of order m a ˜ ( μ/ F)2 m KK (where μ is the energy scale associated with the brane symmetry breaking and F < M p is the extra-dimensional axion decay constant). In principle this can be larger or smaller than the Kaluza-Klein scale, m KK, but when it is larger axion properties cannot be computed purely within a 4D approximation (as they usually are). We briefly describe several potential applications, including a brane realization of `natural inflation,' and a dynamical mechanism for suppressing the couplings of the pGB to matter localized on the branes. Since the scalar can be light enough to be relevant to precision tests of gravity (in a technically natural way) this mechanism can be relevant to evading phenomenological bounds.

Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2005-09-01

It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of opposite- and equal-spin correlation, especially in the core region. In the case of the HFS constants of alkali atoms, LYP exaggerates opposite-spin correlation effects thus invoking too strong in-out correlation effects, an exaggerated spin-polarization pattern in the core shells of the atoms, and, consequently, too large HFS constants. Any correlation functional that provides a balanced account of opposite- and equal-spin correlation leads to improved HFS constants, which is proven by comparing results obtained with the LYP and the PW91 correlation functional. It is suggested that specific response properties are calculated with the PW91 rather than the LYP correlation functional.

Effect of material constants on power output in piezoelectric vibration-based generators.

PubMed

Takeda, Hiroaki; Mihara, Kensuke; Yoshimura, Tomohiro; Hoshina, Takuya; Tsurumi, Takaaki

2011-09-01

A possible power output estimation based on material constants in piezoelectric vibration-based generators is proposed. A modified equivalent circuit model of the generator was built and was validated by the measurement results in the generator fabricated using potassium sodium niobate-based and lead zirconate titanate (PZT) ceramics. Subsequently, generators with the same structure using other PZT-based and bismuth-layered structure ferroelectrics ceramics were fabricated and tested. The power outputs of these generators were expressed as a linear functions of the term composed of electromechanical coupling coefficients k(sys)(2) and mechanical quality factors Q*(m) of the generator. The relationship between device constants (k(sys)(2) and Q*(m)) and material constants (k(31)(2) and Q(m)) was clarified. Estimation of the power output using material constants is demonstrated and the appropriate piezoelectric material for the generator is suggested.

Observation of Failure and Domain Switching in Lead Zirconate Titanate Ceramics

NASA Astrophysics Data System (ADS)

Okayasu, Mitsuhiro; Sugiyama, Eriko; Sato, Kazuto; Mizuno, Mamoru

The mechanical and electrical properties (electromechanical coupling coefficient, piezoelectric constant and dielectric constant) of lead zirconate titanate (PZT) ceramics are investigated during mechanical static and cyclic loading. There are several failure characteristics which can alter the material properties of PZT ceramics. The elastic constant increases and electrical properties decrease with increasing the applied load. This is due to the internal strain arising from the domain switching. In this case, 90° domain switching occurs anywhere in the samples as the sample is loaded. It is also apparent that electrogenesis occurs several times during cyclic loading to the final fracture. This occurrence is related to the domain switching. The elastic constant and electrical properties can decrease because of crack generation in the PZT ceramics. Moreover, the elastic constant increases with increase of the mechanical load and decreases with decrease of the load. On the contrary, the opposite sense of change of the electrical properties is observed.

Method and Apparatus for the Portable Identification of Material Thickness and Defects Using Spatially Controlled Heat Application

NASA Technical Reports Server (NTRS)

Cramer, K. Elliott (Inventor); Winfree, William P. (Inventor)

1999-01-01

A method and a portable apparatus for the nondestructive identification of defects in structures. The apparatus comprises a heat source and a thermal imager that move at a constant speed past a test surface of a structure. The thermal imager is off set at a predetermined distance from the heat source. The heat source induces a constant surface temperature. The imager follows the heat source and produces a video image of the thermal characteristics of the test surface. Material defects produce deviations from the constant surface temperature that move at the inverse of the constant speed. Thermal noise produces deviations that move at random speed. Computer averaging of the digitized thermal image data with respect to the constant speed minimizes noise and improves the signal of valid defects. The motion of thermographic equipment coupled with the high signal to noise ratio render it suitable for portable, on site analysis.

Dynamical analysis for a scalar-tensor model with kinetic and nonminimal couplings

NASA Astrophysics Data System (ADS)

Granda, L. N.; Jimenez, D. F.

We study the autonomous system for a scalar-tensor model of dark energy with nonminimal coupling to curvature and nonminimal kinetic coupling to the Einstein tensor. The critical points describe important stable asymptotic scenarios including quintessence, phantom and de Sitter attractor solutions. Two functional forms for the coupling functions and the scalar potential were considered: power-law and exponential functions of the scalar field. For power-law couplings, the restrictions on stable quintessence and phantom solutions lead to asymptotic freedom regime for the gravitational interaction. For the exponential functions, the stable quintessence, phantom or de Sitter solutions allow asymptotic behaviors where the effective Newtonian coupling can reach either the asymptotic freedom regime or constant value. The phantom solutions could be realized without appealing to ghost degrees of freedom. Transient inflationary and radiation dominated phases can also be described.

Piezo-optic tensor of crystals from quantum-mechanical calculations.

PubMed

Erba, A; Ruggiero, M T; Korter, T M; Dovesi, R

2015-10-14

An automated computational strategy is devised for the ab initio determination of the full fourth-rank piezo-optic tensor of crystals belonging to any space group of symmetry. Elastic stiffness and compliance constants are obtained as numerical first derivatives of analytical energy gradients with respect to the strain and photo-elastic constants as numerical derivatives of analytical dielectric tensor components, which are in turn computed through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach, with respect to the strain. Both point and translation symmetries are exploited at all steps of the calculation, within the framework of periodic boundary conditions. The scheme is applied to the determination of the full set of ten symmetry-independent piezo-optic constants of calcium tungstate CaWO4, which have recently been experimentally reconstructed. Present calculations unambiguously determine the absolute sign (positive) of the π61 constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants.

Piezo-optic tensor of crystals from quantum-mechanical calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erba, A., E-mail: alessandro.erba@unito.it; Dovesi, R.; Ruggiero, M. T.

2015-10-14

An automated computational strategy is devised for the ab initio determination of the full fourth-rank piezo-optic tensor of crystals belonging to any space group of symmetry. Elastic stiffness and compliance constants are obtained as numerical first derivatives of analytical energy gradients with respect to the strain and photo-elastic constants as numerical derivatives of analytical dielectric tensor components, which are in turn computed through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach, with respect to the strain. Both point and translation symmetries are exploited at all steps of the calculation, within the framework of periodic boundary conditions. The scheme is applied to the determination of themore » full set of ten symmetry-independent piezo-optic constants of calcium tungstate CaWO{sub 4}, which have recently been experimentally reconstructed. Present calculations unambiguously determine the absolute sign (positive) of the π{sub 61} constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants.« less

Deflation of the cosmological constant associated with inflation and dark energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Geng, Chao-Qiang; Lee, Chung-Chi, E-mail: geng@phys.nthu.edu.tw, E-mail: chungchi@mx.nthu.edu.tw

2016-06-01

In order to solve the fine-tuning problem of the cosmological constant, we propose a simple model with the vacuum energy non-minimally coupled to the inflaton field. In this model, the vacuum energy decays to the inflaton during pre-inflation and inflation eras, so that the cosmological constant effectively deflates from the Planck mass scale to a much smaller one after inflation and plays the role of dark energy in the late-time of the universe. We show that our deflationary scenario is applicable to arbitrary slow-roll inflation models. We also take two specific inflation potentials to illustrate our results.

Phonon-drag magnetothermopower in Rashba spin-split two-dimensional electron systems.

PubMed

Biswas, Tutul; Ghosh, Tarun Kanti

2013-10-16

We study the phonon-drag contribution to the thermoelectric power in a quasi-two-dimensional electron system confined in GaAs/AlGaAs heterostructure in the presence of both Rashba spin-orbit interaction and perpendicular magnetic field at very low temperature. It is observed that the peaks in the phonon-drag thermopower split into two when the Rashba spin-orbit coupling constant is strong. This splitting is a direct consequence of the Rashba spin-orbit interaction. We show the dependence of phonon-drag thermopower on both magnetic field and temperature numerically. A power-law dependence of phonon-drag magnetothermopower on the temperature in the Bloch-Gruneisen regime is found. We also extract the exponent of the temperature dependence of phonon-drag thermopower for different parameters like electron density, magnetic field, and the spin-orbit coupling constant.

An experimental and theoretical method for determination of standard electrode potential for the redox couple diphenyl sulfone/diphenyl sulfide

NASA Astrophysics Data System (ADS)

Song, Y. Z.; Wei, K. X.; Lv, J. S.

2013-12-01

DFT calculations were performed for diphenyl sulfide and diphenyl sulfone. The electrochemistry of diphenyl sulfide on the gold electrode was investigated by cyclic voltammety and the results show that standard electrode potential for redox couple diphenyl sulfone/diphenyl sulfide is 1.058 V, which is consistent with that of 1.057 calculated at B3LYP/6-31++G( d, p)-IEFPCM level. The front orbit theory and Mulliken charges of molecular explain well on the oxidation of diphenyl sulfide in oxidative desulfurization. According to equilibrium theory the experimental equilibrium constant in the oxidative desulfurization of H2O2, is 1.17 × 1048, which is consistent with the theoretical equilibrium constant is 2.18 × 1048 at B3LYP/6-31++G( d, p)-IEFPCM level.

Nonlinear modes of the tensor Dirac equation and CPT violation

NASA Technical Reports Server (NTRS)

Reifler, Frank J.; Morris, Randall D.

1993-01-01

Recently, it has been shown that Dirac's bispinor equation can be expressed, in an equivalent tensor form, as a constrained Yang-Mills equation in the limit of an infinitely large coupling constant. It was also shown that the free tensor Dirac equation is a completely integrable Hamiltonian system with Lie algebra type Poisson brackets, from which Fermi quantization can be derived directly without using bispinors. The Yang-Mills equation for a finite coupling constant is investigated. It is shown that the nonlinear Yang-Mills equation has exact plane wave solutions in one-to-one correspondence with the plane wave solutions of Dirac's bispinor equation. The theory of nonlinear dispersive waves is applied to establish the existence of wave packets. The CPT violation of these nonlinear wave packets, which could lead to new observable effects consistent with current experimental bounds, is investigated.

Unconventional iron-based superconductor CsCa2Fe4As4F2: A first-principle study

NASA Astrophysics Data System (ADS)

Singh, Birender; Kumar, Pradeep

2018-05-01

In the present work, we have investigated the structural and electronic properties of newly discovered iron based superconductor CsCa2Fe4As4F2 using first principles calculations. Analysis of the density of states at the Fermi level suggests that Fe-3d states have dominating contribution, and within these 3d states contribution of eg states is significant suggesting multi-band nature of this superconductor. The upper bound of superconducting transition temperature, estimated using electron-phonon coupling constant is found to be ˜2.6 K. To produce the experimental value of transition temperature (28.2 K), a 4-5 times increase in the electron-phonon constant is necessary, hinting that conventional electron-phonon coupling is not enough to explain the origin of superconductivity.

Q{sub 2} evolution of parton distributions at small values of x: Effective scale for combined H1 and ZEUS data on the structure function F{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kotikov, A. V., E-mail: kotikov@theor.jinr.ru; Shaikhatdenov, B. G.

2015-06-15

An expression for the structure function F{sub 2} in the form of Bessel functions at small values of the Bjorken variable x is used. This expression was derived for a flat initial condition in the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations. The argument of the strong coupling constant was chosen in such a way as to annihilate the singular part of the anomalous dimensions in the next-to-leading-order of perturbation theory. This choice, together with the frozen and analytic versions of the strong coupling constant, is used to analyze combined data of the H1 and ZEUS Collaborations obtained recently for the structure functionmore » F{sub 2}.« less

Rapid measurement of 3J(H N-H alpha) and 3J(N-H beta) coupling constants in polypeptides.

PubMed

Barnwal, Ravi Pratap; Rout, Ashok K; Chary, Kandala V R; Atreya, Hanudatta S

2007-12-01

We present two NMR experiments, (3,2)D HNHA and (3,2)D HNHB, for rapid and accurate measurement of 3J(H N-H alpha) and 3J(N-H beta) coupling constants in polypeptides based on the principle of G-matrix Fourier transform NMR spectroscopy and quantitative J-correlation. These experiments, which facilitate fast acquisition of three-dimensional data with high spectral/digital resolution and chemical shift dispersion, will provide renewed opportunities to utilize them for sequence specific resonance assignments, estimation/characterization of secondary structure with/without prior knowledge of resonance assignments, stereospecific assignment of prochiral groups and 3D structure determination, refinement and validation. Taken together, these experiments have a wide range of applications from structural genomics projects to studying structure and folding in polypeptides.

Stability of Dirac Liquids with Strong Coulomb Interaction.

PubMed

Tupitsyn, Igor S; Prokof'ev, Nikolay V

2017-01-13

We develop and apply the diagrammatic Monte Carlo technique to address the problem of the stability of the Dirac liquid state (in a graphene-type system) against the strong long-range part of the Coulomb interaction. So far, all attempts to deal with this problem in the field-theoretical framework were limited either to perturbative or random phase approximation and functional renormalization group treatments, with diametrically opposite conclusions. Our calculations aim at the approximation-free solution with controlled accuracy by computing vertex corrections from higher-order skeleton diagrams and establishing the renormalization group flow of the effective Coulomb coupling constant. We unambiguously show that with increasing the system size L (up to ln(L)∼40), the coupling constant always flows towards zero; i.e., the two-dimensional Dirac liquid is an asymptotically free T=0 state with divergent Fermi velocity.

Nuclear spin noise in the central spin model

NASA Astrophysics Data System (ADS)

Fröhling, Nina; Anders, Frithjof B.; Glazov, Mikhail

2018-05-01

We study theoretically the fluctuations of the nuclear spins in quantum dots employing the central spin model which accounts for the hyperfine interaction of the nuclei with the electron spin. These fluctuations are calculated both with an analytical approach using homogeneous hyperfine couplings (box model) and with a numerical simulation using a distribution of hyperfine coupling constants. The approaches are in good agreement. The box model serves as a benchmark with low computational cost that explains the basic features of the nuclear spin noise well. We also demonstrate that the nuclear spin noise spectra comprise a two-peak structure centered at the nuclear Zeeman frequency in high magnetic fields with the shape of the spectrum controlled by the distribution of the hyperfine constants. This allows for direct access to this distribution function through nuclear spin noise spectroscopy.

Structure and energetics of Cr(CO)6 and Cr(CO)5

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.; Liu, Bowen; Lindh, Roland

1993-01-01

The geometric structures and energetics of Cr(CO)6 and Cr(CO)5 are determined at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory. For Cr(CO)6, the structure and force constants for the totally symmetric representation are in good agreement with experimental data once basis set constants are taken into account. In the largest basis set at the CCSD(T) level of theory, the total binding energy of CR(CO)6 is estimated at around 140 kcal/mol, or about 86 percent of the experimental value. In contrast, the first bond energy of Cr(CO)6 is very well described at the CCSD(T) level of theory, with the best estimated value of 38 kcal/mol being within the experimental uncertainty.

The GMO Sumrule and the πNN Coupling Constant

NASA Astrophysics Data System (ADS)

Ericson, T. E. O.; Loiseau, B.; Thomas, A. W.

The isovector GMO sumrule for forward πN scattering is critically evaluated using the precise π-p and π-d scattering lengths obtained recently from pionic atom measurements. The charged πNN coupling constant is then deduced with careful analysis of systematic and statistical sources of uncertainties. This determination gives directly from data gc2(GMO)/4π = 14.17±0.09 (statistic) ±0.17 (systematic) or fc2/ 4π=0.078(11). This value is half-way between that of indirect methods (phase-shift analyses) and the direct evaluation from from backward np differential scattering cross sections (extrapolation to pion pole). From the π-p and π-d scattering lengths our analysis leads also to accurate values for (1/2)(aπ-p+aπ-n) and (1/2) (aπ-p-aπ-n).

Observational constraint on the interacting dark energy models including the Sandage-Loeb test

NASA Astrophysics Data System (ADS)

Zhang, Ming-Jian; Liu, Wen-Biao

2014-05-01

Two types of interacting dark energy models are investigated using the type Ia supernova (SNIa), observational data (OHD), cosmic microwave background shift parameter, and the secular Sandage-Loeb (SL) test. In the investigation, we have used two sets of parameter priors including WMAP-9 and Planck 2013. They have shown some interesting differences. We find that the inclusion of SL test can obviously provide a more stringent constraint on the parameters in both models. For the constant coupling model, the interaction term has been improved to be only a half of the original scale on corresponding errors. Comparing with only SNIa and OHD, we find that the inclusion of the SL test almost reduces the best-fit interaction to zero, which indicates that the higher-redshift observation including the SL test is necessary to track the evolution of the interaction. For the varying coupling model, data with the inclusion of the SL test show that the parameter at C.L. in Planck priors is , where the constant is characteristic for the severity of the coincidence problem. This indicates that the coincidence problem will be less severe. We then reconstruct the interaction , and we find that the best-fit interaction is also negative, similar to the constant coupling model. However, for a high redshift, the interaction generally vanishes at infinity. We also find that the phantom-like dark energy with is favored over the CDM model.

Gauge Field Localization on Deformed Branes

NASA Astrophysics Data System (ADS)

Tofighi, A.; Moazzen, M.; Farokhtabar, A.

2016-02-01

In this paper, we utilise the Chumbes-Holf da Silva-Hott (CHH) mechanism to investigate the issue of gauge field localization on a deformed brane constructed with one scalar field, which can be coupled to gravity minimally or non-minimally. The study of deformed defects is important because they contain internal structures which may have implications in braneworld models. With the CHH mechanism, we find that the massless zero mode of gauge field, in the case of minimal or non-minimal coupling is localized on the brane. Moreover, in the case of non-minimal coupling, it is shown that, when the non-minimal coupling constant is larger than its critical value, then the zero mode is localized on each sub brane.

The Dynamics of Networks of Identical Theta Neurons.

PubMed

Laing, Carlo R

2018-02-05

We consider finite and infinite all-to-all coupled networks of identical theta neurons. Two types of synaptic interactions are investigated: instantaneous and delayed (via first-order synaptic processing). Extensive use is made of the Watanabe/Strogatz (WS) ansatz for reducing the dimension of networks of identical sinusoidally-coupled oscillators. As well as the degeneracy associated with the constants of motion of the WS ansatz, we also find continuous families of solutions for instantaneously coupled neurons, resulting from the reversibility of the reduced model and the form of the synaptic input. We also investigate a number of similar related models. We conclude that the dynamics of networks of all-to-all coupled identical neurons can be surprisingly complicated.

Dynamics of a population of oscillatory and excitable elements.

PubMed

O'Keeffe, Kevin P; Strogatz, Steven H

2016-06-01

We analyze a variant of a model proposed by Kuramoto, Shinomoto, and Sakaguchi for a large population of coupled oscillatory and excitable elements. Using the Ott-Antonsen ansatz, we reduce the behavior of the population to a two-dimensional dynamical system with three parameters. We present the stability diagram and calculate several of its bifurcation curves analytically, for both excitatory and inhibitory coupling. Our main result is that when the coupling function is broad, the system can display bistability between steady states of constant high and low activity, whereas when the coupling function is narrow and inhibitory, one of the states in the bistable regime can show persistent pulsations in activity.

Single-mode fibers to single-mode waveguides coupling with minimum Fresnel back-reflection

NASA Astrophysics Data System (ADS)

Sneh, Anat; Ruschin, Shlomo; Marom, Emanuel

1991-04-01

Slantly polished fibers and waveguides coupling as a means for achieving both low optical power reflection and efficient power transmission is proposed. Return losses exceeding -70 dB can be obtained in fiber-to-Lithium Niobate waveguides operating at ) = 0.633 jm and ) = 1.3 pm by polishing the fiber at an angle of 6°. A phase matching condition between the propagation constants ,8 and the polishing angles in the fiber and the waveguide: fl(fiber)sincx(fiber) = fl(waveguide)sina(waveguide) must be fulifiled in order to enable efficient power coupling. Polishing angle tolerances of approximately lO are allowed for a maximum of 1 dB decrease in the coupling efficiency.

Lateral shearing optical gradient force in coupled nanobeam photonic crystal cavities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Du, Han; Zhang, Xingwang; Chau, Fook Siong

2016-04-25

We report the experimental observation of lateral shearing optical gradient forces in nanoelectromechanical systems (NEMS) controlled dual-coupled photonic crystal (PhC) nanobeam cavities. With an on-chip integrated NEMS actuator, the coupled cavities can be mechanically reconfigured in the lateral direction while maintaining a constant coupling gap. Shearing optical gradient forces are generated when the two cavity centers are laterally displaced. In our experiments, positive and negative lateral shearing optical forces of 0.42 nN and 0.29 nN are observed with different pumping modes. This study may broaden the potential applications of the optical gradient force in nanophotonic devices and benefit the futuremore » nanooptoelectromechanical systems.« less

Acid-Base Chemistry of White Wine: Analytical Characterisation and Chemical Modelling

PubMed Central

Prenesti, Enrico; Berto, Silvia; Toso, Simona; Daniele, Pier Giuseppe

2012-01-01

A chemical model of the acid-base properties is optimized for each white wine under study, together with the calculation of their ionic strength, taking into account the contributions of all significant ionic species (strong electrolytes and weak one sensitive to the chemical equilibria). Coupling the HPLC-IEC and HPLC-RP methods, we are able to quantify up to 12 carboxylic acids, the most relevant substances responsible of the acid-base equilibria of wine. The analytical concentration of carboxylic acids and of other acid-base active substances was used as input, with the total acidity, for the chemical modelling step of the study based on the contemporary treatment of overlapped protonation equilibria. New protonation constants were refined (L-lactic and succinic acids) with respect to our previous investigation on red wines. Attention was paid for mixed solvent (ethanol-water mixture), ionic strength, and temperature to ensure a thermodynamic level to the study. Validation of the chemical model optimized is achieved by way of conductometric measurements and using a synthetic “wine” especially adapted for testing. PMID:22566762

Energy density in the Maxwell-Chern-Simons theory

NASA Astrophysics Data System (ADS)

Wesolowski, Denne; Hosotani, Yutaka; Chakravarty, Sumantra

1994-12-01

A two-dimensional nonrelativistic fermion system coupled to both electromagnetic gauge fields and Chern-Simons gauge fields is analyzed. Polarization tensors relevant in the quantum Hall effect and anyon superconductivity are obtained as simple closed integrals and are evaluated numerically for all momenta and frequencies. The correction to the energy density is evaluated in the random phase approximation (RPA) by summing an infinite series of ring diagrams. It is found that the correction has significant dependence on the particle number density. In the context of anyon superconductivity, the energy density relative to the mean field value is minimized at a hole concentration per lattice plaquette (0.05-0.06)(pca/ħ)2 where pc and a are the momentum cutoff and lattice constant, respectively. At the minimum the correction is about -5% to -25%, depending on the ratio 2mwc/p2c where wc is the frequency cutoff. In the Jain-Fradkin-Lopez picture of the fractional quantum Hall effect the RPA correction to the energy density is very large. It diverges logarithmically as the cutoff is removed, implying that corrections beyond RPA become important at large momentum and frequency.

Exotic vector charmonium and its leptonic decay width

NASA Astrophysics Data System (ADS)

Chen, Ying; Chiu, Wei-Feng; Gong, Ming; Gui, Long-Cheng; Liu, Zhao-Feng

2016-08-01

We propose a novel type of interpolating field operator, which manifests the hybrid-like configuration that the charm quark-antiquark pair recoils against gluonic degrees of freedom. A heavy vector charmonium-like state with a mass of 4.33(2),GeV is disentangled from the conventional charmonium states in the quenched approximation. This state has affinity for the hybrid-like operators but couples less to the relevant quark bilinear operator. We also try to extract its leptonic decay constant and give a tentative upper limit that it is less than one tenth of that of J/ψ, which corresponds to a leptonic decay width about dozens of eV. The connection of this state with X(4260) is also discussed. The numerical calculations were carried out on Tianhe-1A at the National Supercomputer Center (NSCC) in Tianjin and the GPU cluster at Hunan Normal University. This work is supported in part by the National Science Foundation of China (NSFC) (11575196, 11575197, 11335001, 11405053), Y.C. and Z.L. also acknowledge the support of NSFC (11261130311) (CRC 110 by DFG and NSFC)

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.

PubMed

Pupier, Marion; Nuzillard, Jean-Marc; Wist, Julien; Schlörer, Nils E; Kuhn, Stefan; Erdelyi, Mate; Steinbeck, Christoph; Williams, Antony J; Butts, Craig; Claridge, Tim D W; Mikhova, Bozhana; Robien, Wolfgang; Dashti, Hesam; Eghbalnia, Hamid R; Farès, Christophe; Adam, Christian; Kessler, Pavel; Moriaud, Fabrice; Elyashberg, Mikhail; Argyropoulos, Dimitris; Pérez, Manuel; Giraudeau, Patrick; Gil, Roberto R; Trevorrow, Paul; Jeannerat, Damien

2018-04-14

Even though NMR has found countless applications in the field of small molecule characterization, there is no standard file format available for the NMR data relevant to structure characterization of small molecules. A new format is therefore introduced to associate the NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. These NMR parameters, which we shall call NMReDATA (for nuclear magnetic resonance extracted data), include chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times, and diffusion rates. The file format is an extension of the existing Structure Data Format, which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for disseminating results of structural chemistry investigations, allowing automatic verification of published results, and for assisting the constitution of highly needed open-source structural databases. Copyright © 2018 John Wiley & Sons, Ltd.

Long-range electron tunneling.

PubMed

Winkler, Jay R; Gray, Harry B

2014-02-26

Electrons have so little mass that in less than a second they can tunnel through potential energy barriers that are several electron-volts high and several nanometers wide. Electron tunneling is a critical functional element in a broad spectrum of applications, ranging from semiconductor diodes to the photosynthetic and respiratory charge transport chains. Prior to the 1970s, chemists generally believed that reactants had to collide in order to effect a transformation. Experimental demonstrations that electrons can transfer between reactants separated by several nanometers led to a revision of the chemical reaction paradigm. Experimental investigations of electron exchange between redox partners separated by molecular bridges have elucidated many fundamental properties of these reactions, particularly the variation of rate constants with distance. Theoretical work has provided critical insights into the superexchange mechanism of electronic coupling between distant redox centers. Kinetics measurements have shown that electrons can tunnel about 2.5 nm through proteins on biologically relevant time scales. Longer-distance biological charge flow requires multiple electron tunneling steps through chains of redox cofactors. The range of phenomena that depends on long-range electron tunneling continues to expand, providing new challenges for both theory and experiment.

Toward the Prediction of Water Exchange Rates in Magnetic Resonance Imaging Contrast Agents: A Density Functional Theory Study.

PubMed

Regueiro-Figueroa, Martín; Platas-Iglesias, Carlos

2015-06-18

We present a theoretical investigation of Gd-Owater bonds in different complexes relevant as contrast agents in magnetic resonance imaging (MRI). The analysis of the Ln-Owater distances, electron density (ρBCP), and electron localization function (ELF) at the bond critical points of [Ln(DOTA)(H2O)](-) and [Ln(DTPA-BMA)(H2O)] indicates that the strength of the Ln-Owater bonds follows the order DTPA-BMA > DOTA (M isomer) > DOTA (m isomer). The ELF values decrease along the 4f period as the Ln-Owater bonds get shorter, in line with the labile capping bond phenomenon. Extension of these calculations to other Gd(3+) complexes allowed us to correlate the experimentally observed water exchange rates and the calculated ρBCP and ELF values. The water exchange reaction becomes faster as the Gd-Owater bonds are weakened, which is reflected in longer bond distances and lower values of ρBCP and ELF. DKH2 calculations show that the two coordinated water molecules may also have significantly different (17)O hyperfine coupling constants (HFCCs).

The role of phase dynamics in a stochastic model of a passively advected scalar

NASA Astrophysics Data System (ADS)

Moradi, Sara; Anderson, Johan

2016-05-01

Collective synchronous motion of the phases is introduced in a model for the stochastic passive advection-diffusion of a scalar with external forcing. The model for the phase coupling dynamics follows the well known Kuramoto model paradigm of limit-cycle oscillators. The natural frequencies in the Kuramoto model are assumed to obey a given scale dependence through a dispersion relation of the drift-wave form -βk/1 +k2 , where β is a constant representing the typical strength of the gradient. The present aim is to study the importance of collective phase dynamics on the characteristic time evolution of the fluctuation energy and the formation of coherent structures. Our results show that the assumption of a fully stochastic phase state of turbulence is more relevant for high values of β, where we find that the energy spectrum follows a k-7 /2 scaling. Whereas for lower β there is a significant difference between a-synchronised and synchronised phase states, one could expect the formation of coherent modulations in the latter case.

Hole mobilities and the effective Hall factor in p-type GaAs

NASA Astrophysics Data System (ADS)

Wenzel, M.; Irmer, G.; Monecke, J.; Siegel, W.

1997-06-01

We prove the effective Hall factor in p-GaAs to be larger than values discussed in the literature up to now. The scattering rates for the relevant scattering mechanisms in p-GaAs have been recalculated after critical testing the existing models. These calculations allow to deduce theoretical drift and theoretical Hall mobilities as functions of temperature which can be compared with measured data. Theoretical Hall factors in the heavy and light hole bands and an effective Hall factor result. The calculated room temperature values of the drift mobility and of the effective Hall factor are 118 cm2/V s and 3.6, respectively. The fitted acoustic deformation potential E1=7.9 eV and the fitted optical coupling constant DK=1.24×1011 eV/m are close to values published before. It is shown that the measured strong dependence of the Hall mobility on the Hall concentration is not mainly caused by scattering by ionized impurities but by the dependence of the effective Hall factor on the hole concentration.

Acid-base chemistry of white wine: analytical characterisation and chemical modelling.

PubMed

Prenesti, Enrico; Berto, Silvia; Toso, Simona; Daniele, Pier Giuseppe

2012-01-01

A chemical model of the acid-base properties is optimized for each white wine under study, together with the calculation of their ionic strength, taking into account the contributions of all significant ionic species (strong electrolytes and weak one sensitive to the chemical equilibria). Coupling the HPLC-IEC and HPLC-RP methods, we are able to quantify up to 12 carboxylic acids, the most relevant substances responsible of the acid-base equilibria of wine. The analytical concentration of carboxylic acids and of other acid-base active substances was used as input, with the total acidity, for the chemical modelling step of the study based on the contemporary treatment of overlapped protonation equilibria. New protonation constants were refined (L-lactic and succinic acids) with respect to our previous investigation on red wines. Attention was paid for mixed solvent (ethanol-water mixture), ionic strength, and temperature to ensure a thermodynamic level to the study. Validation of the chemical model optimized is achieved by way of conductometric measurements and using a synthetic "wine" especially adapted for testing.

The elastic properties of woven polymeric fabric

DOE Office of Scientific and Technical Information (OSTI.GOV)

Warren, W.E.

1989-01-01

The in-plane linear elastic constants of woven fabric are determined in terms of the specific fabric microstructure. The fabric is assumed to be a spatially periodic interlaced network of orthogonal yarns and the individual yarns are modeled as extensible elastica. These results indicate that a significant coupling of bending and stretching effects occurs during deformation. Results of this theoretical analysis compare favorable with measured in-plane elastic constants for Vincel yarn fabrics. 17 refs., 2 figs., 1 tab.

Fourier transform microwave spectra and ab initio calculation of N-ethylformamide

NASA Astrophysics Data System (ADS)

Ohba, Keisuke; Usami, Tsuyoshi; Kawashima, Yoshiyuki; Hirota, Eizi

2005-06-01

A peptide molecule: N-ethylformamide HCONHCH 2CH 3 (NEFA) was investigated by Fourier transform microwave spectroscopy in order to determine molecular structure, potential barrier to methyl internal rotation, and nuclear quadrupole coupling constant of the nitrogen atom. All the three ( a, b and c) types of transitions were observed; they were split into hyperfine structure components due to nitrogen nuclear quadrupole coupling. The rotational constants of NEFA were determined to be A=9904.8373(6), B=3521.0995(2) and C=2984.9808(2) MHz, with three standard deviations in parentheses. The inertial defect Δ= Icc- Iaa- Ibb was calculated from the rotational constants to be -25.24492(2) uÅ 2, which indicates the ethyl group to be bent out of the peptide linkage plane. A comparison of the observed rotational constants with those calculated by an ab initio molecular orbital method also led us to conclude that the most stable form of NEFA is trans- sc, a conformer with a nonplanar heavy atom skeleton. No evidence has so far been obtained for the existence of other conformers, as was the case for a related molecule: N-ethylacetamide. We have also observed spectra of five singly substituted isotopomers, three 13C and one for each of 15N and 18O, from which we derived a partial rs structure, in fair agreement with an ab initio result.

Cosmology of non-minimal derivative coupling to gravity in Palatini formalism and its chaotic inflation

NASA Astrophysics Data System (ADS)

Kaewkhao, Narakorn; Gumjudpai, Burin

2018-06-01

We consider, in Palatini formalism, a modified gravity of which the scalar field derivative couples to Einstein tensor. In this scenario, Ricci scalar, Ricci tensor and Einstein tensor are functions of connection field. As a result, the connection field gives rise to relation, hμν = fgμν between effective metric, hμν and the usual metric gμν where f = 1 - κϕ,αϕ,α / 2. In FLRW universe, NMDC coupling constant is limited in a range of - 2 /ϕ˙2 < κ ≤ ∞ preserving Lorentz signature of the effective metric. Slowly-rolling regime provides κ < 0 forbidding graviton from traveling at superluminal speed. Effective gravitational coupling and entropy of blackhole's apparent horizon are derived. In case of negative coupling, acceleration could happen even with weff > - 1 / 3. Power-law potentials of chaotic inflation are considered. For V ∝ϕ2 and V ∝ϕ4, it is possible to obtain tensor-to-scalar ratio lower than that of GR so that it satisfies r < 0 . 12 as constrained by Planck 2015 (Ade et al., 2016). The V ∝ϕ2 case yields acceptable range of spectrum index and r values. The quartic potential's spectrum index is disfavored by the Planck results. Viable range of κ for V ∝ϕ2 case lies in positive region, resulting in less blackhole's entropy, superluminal metric, more amount of inflation, avoidance of super-Planckian field initial value and stronger gravitational constant.

Fitting and forecasting coupled dark energy in the non-linear regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Casas, Santiago; Amendola, Luca; Pettorino, Valeria

2016-01-01

We consider cosmological models in which dark matter feels a fifth force mediated by the dark energy scalar field, also known as coupled dark energy. Our interest resides in estimating forecasts for future surveys like Euclid when we take into account non-linear effects, relying on new fitting functions that reproduce the non-linear matter power spectrum obtained from N-body simulations. We obtain fitting functions for models in which the dark matter-dark energy coupling is constant. Their validity is demonstrated for all available simulations in the redshift range 0z=–1.6 and wave modes below 0k=1 h/Mpc. These fitting formulas can be used tomore » test the predictions of the model in the non-linear regime without the need for additional computing-intensive N-body simulations. We then use these fitting functions to perform forecasts on the constraining power that future galaxy-redshift surveys like Euclid will have on the coupling parameter, using the Fisher matrix method for galaxy clustering (GC) and weak lensing (WL). We find that by using information in the non-linear power spectrum, and combining the GC and WL probes, we can constrain the dark matter-dark energy coupling constant squared, β{sup 2}, with precision smaller than 4% and all other cosmological parameters better than 1%, which is a considerable improvement of more than an order of magnitude compared to corresponding linear power spectrum forecasts with the same survey specifications.« less