Science.gov

Sample records for intermediate coupling approximation

  1. Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

    NASA Technical Reports Server (NTRS)

    Omidvar, K.

    1980-01-01

    Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.

  2. Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

    NASA Technical Reports Server (NTRS)

    Omidvar, K.

    1980-01-01

    Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.

  3. Coupled assimilation for an intermediated coupled ENSO prediction model

    NASA Astrophysics Data System (ADS)

    Zheng, Fei; Zhu, Jiang

    2010-10-01

    The value of coupled assimilation is discussed using an intermediate coupled model in which the wind stress is the only atmospheric state which is slavery to model sea surface temperature (SST). In the coupled assimilation analysis, based on the coupled wind-ocean state covariance calculated from the coupled state ensemble, the ocean state is adjusted by assimilating wind data using the ensemble Kalman filter. As revealed by a series of assimilation experiments using simulated observations, the coupled assimilation of wind observations yields better results than the assimilation of SST observations. Specifically, the coupled assimilation of wind observations can help to improve the accuracy of the surface and subsurface currents because the correlation between the wind and ocean currents is stronger than that between SST and ocean currents in the equatorial Pacific. Thus, the coupled assimilation of wind data can decrease the initial condition errors in the surface/subsurface currents that can significantly contribute to SST forecast errors. The value of the coupled assimilation of wind observations is further demonstrated by comparing the prediction skills of three 12-year (1997-2008) hindcast experiments initialized by the ocean-only assimilation scheme that assimilates SST observations, the coupled assimilation scheme that assimilates wind observations, and a nudging scheme that nudges the observed wind stress data, respectively. The prediction skills of two assimilation schemes are significantly better than those of the nudging scheme. The prediction skills of assimilating wind observations are better than assimilating SST observations. Assimilating wind observations for the 2007/2008 La Niña event triggers better predictions, while assimilating SST observations fails to provide an early warning for that event.

  4. Stability analysis of intermediate boundary conditions in approximate factorization schemes

    NASA Technical Reports Server (NTRS)

    South, J. C., Jr.; Hafez, M. M.; Gottlieb, D.

    1986-01-01

    The paper discusses the role of the intermediate boundary condition in the AF2 scheme used by Holst for simulation of the transonic full potential equation. It is shown that the treatment suggested by Holst led to a restriction on the time step and ways to overcome this restriction are suggested. The discussion is based on the theory developed by Gustafsson, Kreiss, and Sundstrom and also on the von Neumann method.

  5. Intermediate coupled superconductivity in yttrium intermetallics

    NASA Astrophysics Data System (ADS)

    Sharma, Ramesh; Ahmed, Gulzar; Sharma, Yamini

    2017-09-01

    Non-magnetic YIn3, LaIn3 and LuIn3 with a superconducting transition temperature Tc of 0.78, 0.71 and 0.24 K were investigated for superconductivity. Similarly, rare-earth compound LaSn3 has been reported to exhibit superconductivity around 6.25 K, whereas the non-magnetic YSn3 is a superconductor with Tc of 7 K. The substitution of 13th group In-atoms by 14th group Sn-atoms is seen to enhance Tc by nearly one order, although the lattice parameters increase by ∼1.0% in YSn3 compared to YIn3 compound. It is observed from the ground state properties that the slight difference in the energy band structures of YIn3, YIn2Sn and YSn3 gives rise to various complex Fermi surfaces which are multiply connected and exhibit vast differences. The Fermi level lies on a sharp peak in YSn3 which has a higher density of states N(EF), whereas Fermi level lies on the shoulder of a sharp peak in YIn3. The electron localization function (ELF) and difference charge density maps clearly illustrate the difference in the nature of bonding; the Ysbnd Sn bonds are clearly more ionic (due to larger bond length) than Ysbnd In bonds. These results are consistent with the Bader charges which show loss of charges from Y-atoms and a gain of charges by In/Sn atoms. The dynamical properties also clearly illustrate the difference in the nature of bonds in YX3 intermetallics. A softening of the lowermost acoustic modes is observed in YIn3, whereas all the modes in YSn3 are observed to have positive frequencies which imply its greater stability. Since λel-ph < 1, both YIn3 and YSn3 compounds exhibit type I superconductivity according to BCS theory. However, the smaller N(EF) obtained from the density of states (DOS); the electron-phonon coupling constant λel-ph obtained from the temperature dependent specific heat as well as the instability in phonon modes due to stronger Ysbnd In and Insbnd In bonds in YIn3 may be the cause of lower Tc and filamentary nature of superconductivity. Insertion of Sn

  6. Holographic equilibration at strong and intermediate coupling

    SciTech Connect

    Vuorinen, Aleksi

    2016-01-22

    In these conference proceedings, I will descibe recent developments in the study of thermalization dynamics in strongly, but not infinitely strongly coupled field theories using holography. After reviewing the main tools required in these calculations, I will introduce a set of central results, discuss their physical implications, and finally outline a number of challenges to be tackled in the future.

  7. Communication: Improved pair approximations in local coupled-cluster methods

    NASA Astrophysics Data System (ADS)

    Schwilk, Max; Usvyat, Denis; Werner, Hans-Joachim

    2015-03-01

    In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation, reaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.

  8. A Jacobi collocation approximation for nonlinear coupled viscous Burgers' equation

    NASA Astrophysics Data System (ADS)

    Doha, Eid H.; Bhrawy, Ali H.; Abdelkawy, Mohamed A.; Hafez, Ramy M.

    2014-02-01

    This article presents a numerical approximation of the initial-boundary nonlinear coupled viscous Burgers' equation based on spectral methods. A Jacobi-Gauss-Lobatto collocation (J-GL-C) scheme in combination with the implicit Runge-Kutta-Nyström (IRKN) scheme are employed to obtain highly accurate approximations to the mentioned problem. This J-GL-C method, based on Jacobi polynomials and Gauss-Lobatto quadrature integration, reduces solving the nonlinear coupled viscous Burgers' equation to a system of nonlinear ordinary differential equation which is far easier to solve. The given examples show, by selecting relatively few J-GL-C points, the accuracy of the approximations and the utility of the approach over other analytical or numerical methods. The illustrative examples demonstrate the accuracy, efficiency, and versatility of the proposed algorithm.

  9. The coupled states approximation for scattering of two diatoms

    NASA Technical Reports Server (NTRS)

    Heil, T. G.; Kouri, D. J.; Green, S.

    1978-01-01

    The paper presents a detailed development of the coupled-states approximation for the general case of two colliding diatomic molecules. The high-energy limit of the exact Lippman-Schwinger equation is applied, and the analysis follows the Shimoni and Kouri (1977) treatment of atom-diatom collisions where the coupled rotor angular momentum and projection replace the single diatom angular momentum and projection. Parallels to the expression for the differential scattering amplitude, the opacity function, and the nondiagonality of the T matrix are reported. Symmetrized expressions and symmetrized coupled equations are derived. The present correctly labeled coupled-states theory is tested by comparing its calculated results with other computed results for three cases: H2-H2 collisions, ortho-para H2-H2 scattering, and H2-HCl.

  10. The coupled states approximation for scattering of two diatoms

    NASA Technical Reports Server (NTRS)

    Heil, T. G.; Kouri, D. J.; Green, S.

    1978-01-01

    The paper presents a detailed development of the coupled-states approximation for the general case of two colliding diatomic molecules. The high-energy limit of the exact Lippman-Schwinger equation is applied, and the analysis follows the Shimoni and Kouri (1977) treatment of atom-diatom collisions where the coupled rotor angular momentum and projection replace the single diatom angular momentum and projection. Parallels to the expression for the differential scattering amplitude, the opacity function, and the nondiagonality of the T matrix are reported. Symmetrized expressions and symmetrized coupled equations are derived. The present correctly labeled coupled-states theory is tested by comparing its calculated results with other computed results for three cases: H2-H2 collisions, ortho-para H2-H2 scattering, and H2-HCl.

  11. Approximate analytic solutions to coupled nonlinear Dirac equations

    NASA Astrophysics Data System (ADS)

    Khare, Avinash; Cooper, Fred; Saxena, Avadh

    2017-03-01

    We consider the coupled nonlinear Dirac equations (NLDEs) in 1 + 1 dimensions with scalar-scalar self-interactions g12 / 2 (ψ bar ψ) 2 + g22/2 (ϕ bar ϕ) 2 + g32 (ψ bar ψ) (ϕ bar ϕ) as well as vector-vector interactions of the form g1/22 (ψ bar γμ ψ) (ψ bar γμ ψ) + g22/2 (ϕ bar γμ ϕ) (ϕ bar γμ ϕ) + g32 (ψ bar γμ ψ) (ϕ bar γμ ϕ). Writing the two components of the assumed rest frame solution of the coupled NLDE equations in the form ψ =e - iω1 t {R1 cos ⁡ θ ,R1 sin ⁡ θ }, ϕ =e - iω2 t {R2 cos ⁡ η ,R2 sin ⁡ η }, and assuming that θ (x) , η (x) have the same functional form they had when g3 = 0, which is an approximation consistent with the conservation laws, we then find approximate analytic solutions for Ri (x) which are valid for small values of g32 / g22 and g32 / g12. In the nonrelativistic limit we show that both of these coupled models go over to the same coupled nonlinear Schrödinger equation for which we obtain two exact pulse solutions vanishing at x → ± ∞.

  12. Approximate analytic solutions to coupled nonlinear Dirac equations

    DOE PAGES

    Khare, Avinash; Cooper, Fred; Saxena, Avadh

    2017-01-30

    Here, we consider the coupled nonlinear Dirac equations (NLDEs) in 1+11+1 dimensions with scalar–scalar self-interactions g12/2(more » $$\\bar{ψ}$$ψ)2 + g22/2($$\\bar{Φ}$$Φ)2 + g23($$\\bar{ψ}$$ψ)($$\\bar{Φ}$$Φ) as well as vector–vector interactions g12/2($$\\bar{ψ}$$γμψ)($$\\bar{ψ}$$γμψ) + g22/2($$\\bar{Φ}$$γμΦ)($$\\bar{Φ}$$γμΦ) + g23($$\\bar{ψ}$$γμψ)($$\\bar{Φ}$$γμΦ). Writing the two components of the assumed rest frame solution of the coupled NLDE equations in the form ψ=e–iω1tR1cosθ,R1sinθΦ=e–iω2tR2cosη,R2sinη, and assuming that θ(x),η(x) have the same functional form they had when g3 = 0, which is an approximation consistent with the conservation laws, we then find approximate analytic solutions for Ri(x) which are valid for small values of g32/g22 and g32/g12. In the nonrelativistic limit we show that both of these coupled models go over to the same coupled nonlinear Schrödinger equation for which we obtain two exact pulse solutions vanishing at x → ±∞.« less

  13. Lewis Acid Coupled Electron Transfer of Metal-Oxygen Intermediates.

    PubMed

    Fukuzumi, Shunichi; Ohkubo, Kei; Lee, Yong-Min; Nam, Wonwoo

    2015-12-01

    Redox-inactive metal ions and Brønsted acids that function as Lewis acids play pivotal roles in modulating the redox reactivity of metal-oxygen intermediates, such as metal-oxo and metal-peroxo complexes. The mechanisms of the oxidative CH bond cleavage of toluene derivatives, sulfoxidation of thioanisole derivatives, and epoxidation of styrene derivatives by mononuclear nonheme iron(IV)-oxo complexes in the presence of triflic acid (HOTf) and Sc(OTf)3 have been unified as rate-determining electron transfer coupled with binding of Lewis acids (HOTf and Sc(OTf)3 ) by iron(III)-oxo complexes. All logarithms of the observed second-order rate constants of Lewis acid-promoted oxidative CH bond cleavage, sulfoxidation, and epoxidation reactions of iron(IV)-oxo complexes exhibit remarkably unified correlations with the driving forces of proton-coupled electron transfer (PCET) and metal ion-coupled electron transfer (MCET) in light of the Marcus theory of electron transfer when the differences in the formation constants of precursor complexes were taken into account. The binding of HOTf and Sc(OTf)3 to the metal-oxo moiety has been confirmed for Mn(IV) -oxo complexes. The enhancement of the electron-transfer reactivity of metal-oxo complexes by binding of Lewis acids increases with increasing the Lewis acidity of redox-inactive metal ions. Metal ions can also bind to mononuclear nonheme iron(III)-peroxo complexes, resulting in acceleration of the electron-transfer reduction but deceleration of the electron-transfer oxidation. Such a control on the reactivity of metal-oxygen intermediates by binding of Lewis acids provides valuable insight into the role of Ca(2+) in the oxidation of water to dioxygen by the oxygen-evolving complex in photosystem II. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Kondo effect in coupled quantum dots: A noncrossing approximation study

    NASA Astrophysics Data System (ADS)

    Aguado, Ramón; Langreth, David C.

    2003-06-01

    The out-of-equilibrium transport properties of a double quantum dot system in the Kondo regime are studied theoretically by means of a two-impurity Anderson Hamiltonian with interimpurity hopping. The Hamiltonian, formulated in slave-boson language, is solved by means of a generalization of the noncrossing approximation (NCA) to the present problem. We provide benchmark calculations of the predictions of the NCA for the linear and nonlinear transport properties of coupled quantum dots in the Kondo regime. We give a series of predictions that can be observed experimentally in linear and nonlinear transport measurements through coupled quantum dots. Importantly, it is demonstrated that measurements of the differential conductance G=dI/dV, for the appropriate values of voltages and interdot tunneling couplings, can give a direct observation of the coherent superposition between the many-body Kondo states of each dot. This coherence can be also detected in the linear transport through the system: the curve linear conductance vs temperature is nonmonotonic, with a maximum at a temperature T* characterizing quantum coherence between both the Kondo states.

  15. Diffusion approximation and short-path statistics at low to intermediate Knudsen numbers

    NASA Astrophysics Data System (ADS)

    Terrée, Guillaume; Blanco, Stéphane; El Hafi, Mouna; Fournier, Richard; Rolland, Julien Yves

    2015-04-01

    In the field of first-return statistics in bounded domains, short paths may be defined as those paths for which the diffusion approximation is inappropriate. However, general integral constraints have been identified that make it possible to address such short-path statistics indirectly by application of the diffusion approximation to long paths in a simple associated first-passage problem. This approach is exact in the zero Knudsen limit (Blanco S. and Fournier R., Phys. Rev. Lett., 97 (2006) 230604). Its generalization to the low to intermediate Knudsen range is addressed here theoretically and the corresponding predictions are compared to both one-dimension analytical solutions and three-dimension numerical experiments. Direct quantitative relations to the solution of the Schwarzschild-Milne problem are identified.

  16. An intermediate orbit calculated from three observations: accuracy of approximation of a perturbed motion

    NASA Astrophysics Data System (ADS)

    Shefer, V. A.

    2016-12-01

    We examine intermediate perturbed orbit proposed by the author previously, defined from the three measurements of angular coordinates of a small celestial body. It is shown theoretically, that at a small reference time interval covering the body positions the approximation accuracy of real motion by this orbit corresponds approximately to the fourth order of tangency. The smaller reference interval of time, the better this correspondence. Laws of variation of the methodical errors in constructing intermediate orbit subject to the length of reference time interval are deduced. According to these laws, the convergence rate of the method to the exact solution (upon reducing the reference interval of time) in the general case is higher by three orders of magnitude than in the case of conventional methods using Keplerian unperturbed orbit. The considered orbit is among the most accurate in set of orbits of their class determined by the order of tangency. The theoretical results are validated by numerical examples. The work was supported by the Ministry of Education and Science of the Russian Federation, project no. 2014/223(1567).

  17. Approximation of sojourn-times via maximal couplings: motif frequency distributions.

    PubMed

    Lladser, Manuel E; Chestnut, Stephen R

    2014-07-01

    Sojourn-times provide a versatile framework to assess the statistical significance of motifs in genome-wide searches even under non-Markovian background models. However, the large state spaces encountered in genomic sequence analyses make the exact calculation of sojourn-time distributions computationally intractable in long sequences. Here, we use coupling and analytic combinatoric techniques to approximate these distributions in the general setting of Polish state spaces, which encompass discrete state spaces. Our approximations are accompanied with explicit, easy to compute, error bounds for total variation distance. Broadly speaking, if Tn is the random number of times a Markov chain visits a certain subset T of states in its first n transitions, then we can usually approximate the distribution of Tn for n of order (1 − α)(−m), where m is the largest integer for which the exact distribution of Tm is accessible and 0 ≤ α ≤ 1 is an ergodicity coefficient associated with the probability transition kernel of the chain. This gives access to approximations of sojourn-times in the intermediate regime where n is perhaps too large for exact calculations, but too small to rely on Normal approximations or stationarity assumptions underlying Poisson and compound Poisson approximations. As proof of concept, we approximate the distribution of the number of matches with a motif in promoter regions of C.

  18. Excitonic couplings between molecular crystal pairs by a multistate approximation

    SciTech Connect

    Aragó, Juan Troisi, Alessandro

    2015-04-28

    In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs. The method is based on an algebraic procedure to find the diabatic states with a desired property as close as possible to that of some reference states. In common with other diabatization schemes, this method captures the physics of the important short-range contributions (exchange, overlap, and charge-transfer mediated terms) but it becomes particularly suitable in presence of more than two states of interest. The method is formulated to be usable with any level of electronic structure calculations and to diabatize different types of states by selecting different molecular properties. These features make the diabatization scheme presented here especially appropriate in the context of organic crystals, where several excitons localized on the same molecular pair may be found close in energy. In this paper, the method is validated on the tetracene crystal dimer, a well characterized case where the charge transfer (CT) states are closer in energy to the Frenkel excitons (FE). The test system was studied as a function of an external electric field (to explore the effect of changing the relative energy of the CT excited state) and as a function of different intermolecular distances (to probe the strength of the coupling between FE and CT states). Additionally, we illustrate how the approximation can be used to include the environment polarization effect.

  19. All-coupling polaron optical response: Analytic approaches beyond the adiabatic approximation

    NASA Astrophysics Data System (ADS)

    Klimin, S. N.; Tempere, J.; Devreese, J. T.

    2016-09-01

    In the present work, the problem of an all-coupling analytic description for the optical conductivity of the Fröhlich polaron is treated, with the goal being to bridge the gap in the validity range that exists between two complementary methods: on the one hand, the memory-function formalism and, on the other hand, the strong-coupling expansion based on the Franck-Condon picture for the polaron response. At intermediate coupling, both methods were found to fail as they do not reproduce diagrammatic quantum Monte Carlo results. To resolve this, we modify the memory-function formalism with respect to the Feynman-Hellwarth-Iddings-Platzman approach in order to take into account a nonquadratic interaction in a model system for the polaron. The strong-coupling expansion is extended beyond the adiabatic approximation by including in the treatment nonadiabatic transitions between excited polaron states. The polaron optical conductivity that we obtain at T =0 by combining the two extended methods agrees well, both qualitatively and quantitatively, with the diagrammatic quantum Monte Carlo results in the whole available range of the electron-phonon coupling strength.

  20. Spin-wave spectral properties of the Mott-Hubbard antiferromagnet: The intermediate-coupling regime

    NASA Astrophysics Data System (ADS)

    Singh, Avinash

    1993-09-01

    Spectral properties of spin-wave excitations in the Mott-Hubbard antiferromagnet are studied in the intermediate-coupling regime, wherein extended-range spin couplings are present in the equivalent spin-1/2 Heisenberg model. A systematic expansion in powers of t2/U2 is developed for the spin-wave propagator in the random-phase approximation, and its quantitative usefulness is investigated. In two dimensions the spin-wave density of states exhibits a peak structure, resembling the broadening effect of spin-wave damping. Implications for recent light-pair scattering experiments in La2CuO4 wherein the complete spin-wave spectrum is accessible in principle, are discussed.

  1. Magnetic and metallic state at intermediate Hubbard U coupling in multiorbital models for undoped iron pnictides

    SciTech Connect

    Yu, Rong; Trinh, Kien T.; Moreo, Adriana; Daghofer, Maria; Riera, J. A.; Haas, Stephan; Dagotto, Elbio R

    2009-01-01

    Multiorbital Hubbard model Hamiltonians for the undoped parent compounds of the Fe-pnictide superconductors are investigated here using mean-field techniques. For a realistic four-orbital model, our results show the existence of an intermediate Hubbard U coupling regime where the mean-field ground state has a ,0 antiferromagnetic order, as in neutron-scattering experiments, while remaining metallic due to the phenomenon of band overlaps. The angle-resolved photoemission intensity and Fermi surface of this magnetic and metallic state are discussed. Other models are also investigated, including a two-orbital model where not only the mean-field technique can be used but also the exact diagonalization in small clusters and the variational cluster approximation in the bulk. The combined results of the three techniques point toward the existence of an intermediate-coupling magnetic and metallic state in the two-orbital model, similar to the intermediatecoupling mean-field state of the four-orbital model. We conclude that the state discussed here is compatible with the experimentally known properties of the undoped Fe pnictides.

  2. Intermediate couplings: NMR at the solids-liquids interface

    NASA Astrophysics Data System (ADS)

    Spence, Megan

    2006-03-01

    Anisotropic interactions like dipolar couplings and chemical shift anisotropy have long offered solid-state NMR spectroscopists valuable structural information. Recently, solution-state NMR structural studies have begun to exploit residual dipolar couplings of biological molecules in weakly anisotropic solutions. These residual couplings are about 0.1% of the coupling magnitudes observed in the solid state, allowing simple, high-resolution NMR spectra to be retained. In this work, we examine the membrane-associated opioid, leucine enkephalin (lenk), in which the ordering is ten times larger than that for residual dipolar coupling experiments, requiring a combination of solution-state and solid-state NMR techniques. We adapted conventional solid-state NMR techniques like adiabatic cross- polarization and REDOR for use with such a system, and measured small amide bond dipolar couplings in order to determine the orientation of the amide bonds (and therefore the peptide) with respect to the membrane surface. However, the couplings measured indicate large structural rearrangements on the surface and contradict the published structures obtained by NOESY constraints, a reminder that such methods are of limited use in the presence of large-scale dynamics.

  3. Atomic-scale insight into the formation, mobility and reaction of Ullmann coupling intermediates.

    PubMed

    Lewis, Emily A; Murphy, Colin J; Liriano, Melissa L; Sykes, E Charles H

    2014-01-28

    The Ullmann reaction of bromobenzene, the simplest coupling reagent, to form biphenyl on a Cu surface proceeds via a highly mobile organometallic intermediate in which two phenyl groups extract and bind a single surface Cu atom.

  4. Continuum random-phase approximation for relativistic point coupling models

    SciTech Connect

    Daoutidis, J.; Ring, P.

    2009-08-15

    Continuum relativistic random-phase approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean-field calculations based on a covariant density functional with density-dependent zero-range forces. From the same functional an effective interaction is obtained as the second derivative with respect to the density. This interaction is used in relativistic CRPA calculations for the investigation of isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of spherical nuclei. In particular we study the low-lying E1 strength in the vicinity of the neutron evaporation threshold. The properties of the resonances, such as centroid energies and strengths distributions are compared with results of discrete RPA calculations for the same model as well as with experimental data.

  5. Cross-Coupling of Meyer-Schuster Intermediates under Dual Gold-Photoredox Catalysis.

    PubMed

    Um, Jiwon; Yun, Hokeun; Shin, Seunghoon

    2016-02-05

    Under dual gold/photoredox catalytic conditions, intermediates from the Meyer-Schuster rearrangement underwent an efficient cross-coupling with arene diazonium salts, leading to α-arylated enones. Diazonium salts assisted the dissociation of the propargyl hydroxyl group by forming alkoxydiazenes in the Meyer-Schuster rearrangement, and the coupling was proposed to proceed through an allenyl methyl ether.

  6. A new approach to approximate equation-of-motion coupled cluster with triple excitations

    NASA Astrophysics Data System (ADS)

    Matthews, Devin A.; Stanton, John F.

    2016-09-01

    Accurate methods for excited, ionized, and electron-attached states are critical to the study of many chemical species such as reactive intermediates, radicals, and ionized systems. The equation-of-motion coupled cluster singles, doubles, and triples (EOM-CCSDT) family of methods is very accurate (roughly similar in accuracy as for CCSDT calculations of the ground state), but the computational cost scales iteratively as the eighth power of the system size. Many approximations already exist, although most either correct only the excited state or require an iterative 𝒪(n7) procedure which can also be prohibitively expensive. In this paper, new methods, termed EOM-CCSD(T)(a) and EOM-CCSD(T)(a)*, are proposed which correct both the ground and excited states based on a shared effective Hamiltonian, and the latter of which includes only non-iterative corrections to both the CCSD and EOM-CCSD energies. These methods are found to significantly improve the description of excited and ionized potential energy surfaces, equilibrium geometries, and harmonic frequencies; the accuracy is very close to that of full EOM-CCSDT.

  7. Intermediate vibrational coordinate localization with harmonic coupling constraints

    NASA Astrophysics Data System (ADS)

    Hanson-Heine, Magnus W. D.

    2016-05-01

    Optimized normal coordinates can significantly improve the speed and accuracy of vibrational frequency calculations. However, over-localization can occur when using unconstrained spatial localization techniques. The unintuitive mixtures of stretching and bending coordinates that result can make interpreting spectra more difficult and also cause artificial increases in mode-coupling during anharmonic calculations. Combining spatial localization with a constraint on the coupling between modes can be used to generate coordinates with properties in-between the normal and fully localized schemes. These modes preserve the diagonal nature of the mass-weighted Hessian matrix to within a specified tolerance and are found to prevent contamination between the stretching and bending vibrations of the molecules studied without a priori classification of the different types of vibration present. Relaxing the constraint can also be used to identify which normal modes form specific groups of localized modes. The new coordinates are found to center on more spatially delocalized functional groups than their fully localized counterparts and can be used to tune the degree of vibrational correlation energy during anharmonic calculations.

  8. Transport across an Anderson quantum dot in the intermediate coupling regime

    NASA Astrophysics Data System (ADS)

    Kern, Johannes; Grifoni, Milena

    2013-09-01

    We describe linear and nonlinear transport across a strongly interacting single impurity Anderson model quantum dot with intermediate coupling to the leads, i.e. with tunnel coupling Γ of the order of the thermal energy k B T. The coupling is large enough that sequential tunneling processes (second order in the tunneling Hamiltonian) alone do not suffice to properly describe the transport characteristics. Upon applying a density matrix approach, the current is expressed in terms of rates obtained by considering a very small class of diagrams which dress the sequential tunneling processes by charge fluctuations. We call this the "dressed second order" (DSO) approximation. One advantage of the DSO is that, still in the Coulomb blockade regime, it can describe the crossover from thermally broadened to tunneling broadened conductance peaks. When the temperature is decreased even further ( k B T < Γ), the DSO captures Kondesque behaviours of the Anderson quantum dot qualitatively: we find a zero bias anomaly of the differential conductance versus applied bias, an enhancement of the conductance with decreasing temperature as well as universality of the shape of the conductance as function of the temperature. We can without complications address the case of a spin degenerate level split energetically by a magnetic field. In case spin dependent chemical potentials are assumed and only one of the four chemical potentials is varied, the DSO yields in principle only one resonance. This seems to be in agreement with experiments with pseudo spin [U. Wilhelm, J. Schmid, J. Weis, K.V. Klitzing, Physica E 14, 385 (2002)]. Furthermore, we get qualitative agreement with experimental data showing a cross-over from the Kondo to the empty orbital regime.

  9. The mode-coupling Liouville-Green approximation for a two-dimensional cochlear model.

    PubMed

    Watts, L

    2000-11-01

    The Liouville-Green [or Wentzel-Kramers-Brillouin (WKB)] approximation for the two-dimensional cochlear mechanics problem disagrees with the finite-difference solution in the region after the response peak. This disagreement has left doubts about the validity of the Liouville-Green approximation, and has never been satisfactorily explained. In this paper, it is shown that the Liouville-Green approximation fails to satisfy Laplace's equation. A new solution is proposed, called the mode-coupling Liouville-Green approximation, in which energy is coupled into a second wave mode, so as to obey Laplace's equation. The new approximation gives excellent quantitative agreement with the finite-difference solution. Furthermore, it may provide an explanation for a second vibration mode observed in biological cochleas. Also proposed is a high-order formulation of the stapes displacement term, which is necessary to obtain good agreement between the Liouville-Green approximation and finite-difference solutions at low frequencies.

  10. Synthesis of an Advanced Intermediate of the Jatrophane Diterpene Pl-4: A Dibromide Coupling Approach

    PubMed Central

    2013-01-01

    The preparation of an advanced intermediate toward the synthesis of the jatrophane diterpene Pl-4 is described. The key step is a regioselective chelation-controlled lithiation of the (Z)-configured bromide in the corresponding vinyl dibromide precursor. The method outlined within this Article is suitable for the facile access of sterically hindered internal vinyl halides for further coupling reactions. PMID:23895274

  11. Two-Dimensional Spectroscopy of Coupled Vibrations with the Optimized Mean-Trajectory Approximation

    PubMed Central

    Gerace, Mallory; Loring, Roger F.

    2013-01-01

    The optimized mean-trajectory (OMT) approximation is a semiclassical representation of the nonlinear vibrational response function used to compute multidimensional infrared spectra. In this method, response functions are calculated from a sequence of classical trajectories linked by discontinuities representing the effects of radiation-matter interactions, thus providing an approximation to quantum dynamics using classical inputs. This approach was previously formulated and assessed numerically for a single anharmonic degree of freedom. Our previous work is generalized here in two respects. First, the derivation of the OMT is extended to any number of coupled anharmonic vibrations by determining semiclassical approximations for pairs of double-sided Feynman diagrams. Second, an efficient numerical procedure is developed for calculating two-dimensional infrared spectra of coupled anharmonic vibrations in the OMT approximation. The OMT approximation is shown to reproduce the fundamental features of the quantum response function including both coherence and population dynamics. PMID:23924378

  12. Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy

    SciTech Connect

    Bagus, Paul S.; Sassi, Michel J.; Rosso, Kevin M.

    2015-04-01

    The origin of the complex NEXAFS features of X-Ray Absorption, XAS, spectra in transition metal complexes is analyzed and interpreted in terms of the angular momentum coupling of the open shell electrons. Especially for excited configurations where a core-electron is promoted to an open valence shell, the angular momentum coupling is intermediate between the two limits of Russell- Saunders, RS, coupling where spin-orbit splitting of the electron shells is neglected and j-j coupling where this splitting is taken as dominant. The XAS intensities can be understood in terms of two factors: (1) The dipole selection rules that give the allowed excited RS multiplets and (2) The contributions of these allowed multiplets to the wavefunctions of the intermediate coupled levels. It is shown that the origin of the complex XAS spectra is due to the distribution of the RS allowed multiplets over several different intermediate coupled excited levels. The specific case that is analyzed is the L2,3 edge XAS of an Fe3+ cation, because this cation allows a focus on the angular momentum coupling to the exclusion of other effects; e.g., chemical bonding. Arguments are made that the properties identified for this atomic case are relevant for more complex materials. The analysis is based on the properties of fully relativistic, ab initio, many-body wavefunctions for the initial and final states of the XAS process. The wavefunction properties considered include the composition of the wavefunctions in terms of RS multiplets and the occupations of the spin-orbit split open shells; the latter vividly show whether the coupling is j-j or not.

  13. Random-phase approximation based on relativistic point-coupling models

    SciTech Connect

    Niksic, T.; Vretenar, D.; Ring, P.

    2005-07-01

    The matrix equations of the random-phase approximation (RPA) are derived for the point-coupling Lagrangian of the relativistic mean-field (RMF) model. Fully consistent RMF plus (quasiparticle) RPA illustrative calculations of the isoscalar monopole, isovector dipole, and isoscalar quadrupole response of spherical medium-heavy and heavy nuclei test the phenomenological effective interactions of the point-coupling RMF model. A comparison with experiment shows that the best point-coupling effective interactions accurately reproduce not only ground-state properties but also data on excitation energies of giant resonances.

  14. Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects.

    PubMed

    Filatov, Michael; Cremer, Dieter

    2004-06-22

    A new method for calculating the indirect nuclear spin-spin coupling constant within the regular approximation to the exact relativistic Hamiltonian is presented. The method is completely analytic in the sense that it does not employ numeric integration for the evaluation of relativistic corrections to the molecular Hamiltonian. It can be applied at the level of conventional wave function theory or density functional theory. In the latter case, both pure and hybrid density functionals can be used for the calculation of the quasirelativistic spin-spin coupling constants. The new method is used in connection with the infinite-order regular approximation with modified metric (IORAmm) to calculate the spin-spin coupling constants for molecules containing heavy elements. The importance of including exact exchange into the density functional calculations is demonstrated.

  15. High fidelity quantum state transfer in electromechanical systems with intermediate coupling

    PubMed Central

    Zhou, Jian; Hu, Yong; Yin, Zhang-qi; Wang, Z. D.; Zhu, Shi-Liang; Xue, Zheng-Yuan

    2014-01-01

    Hybrid quantum systems usually consist of two or more subsystems, which may take the advantages of the different systems. Recently, the hybrid system consisting of circuit electromechanical subsystems have attracted great attention due to its advanced fabrication and scalable integrated photonic circuit techniques. Here, we propose a scheme for high fidelity quantum state transfer between a superconducting qubit and a nitrogen-vacancy center in diamond, which are coupled to a superconducting transmission-line resonator with coupling strength g1 and a nanomechanical resonator with coupling strength g2, respectively. Meanwhile, the two resonators are parametrically coupled with coupling strength J. The system dynamics, including the decoherence effects, is numerical investigated. It is found that both the small () and large () coupling regimes of this hybrid system can not support high fidelity quantum state transfer before significant technique advances. However, in the intermediate coupling regime (J ~ g1 ~ g2), in contrast to a conventional wisdom, high fidelity quantum information transfer can be implemented, providing a promising route towards high fidelity quantum state transfer in similar coupled resonators systems. PMID:25168206

  16. High fidelity quantum state transfer in electromechanical systems with intermediate coupling.

    PubMed

    Zhou, Jian; Hu, Yong; Yin, Zhang-qi; Wang, Z D; Zhu, Shi-Liang; Xue, Zheng-Yuan

    2014-08-29

    Hybrid quantum systems usually consist of two or more subsystems, which may take the advantages of the different systems. Recently, the hybrid system consisting of circuit electromechanical subsystems have attracted great attention due to its advanced fabrication and scalable integrated photonic circuit techniques. Here, we propose a scheme for high fidelity quantum state transfer between a superconducting qubit and a nitrogen-vacancy center in diamond, which are coupled to a superconducting transmission-line resonator with coupling strength g1 and a nanomechanical resonator with coupling strength g2, respectively. Meanwhile, the two resonators are parametrically coupled with coupling strength J. The system dynamics, including the decoherence effects, is numerical investigated. It is found that both the small (J<{g1,g2}) and large (J>{g1,g2}) coupling regimes of this hybrid system can not support high fidelity quantum state transfer before significant technique advances. However, in the intermediate coupling regime (J ~ g1 ~ g2), in contrast to a conventional wisdom, high fidelity quantum information transfer can be implemented, providing a promising route towards high fidelity quantum state transfer in similar coupled resonators systems.

  17. Practical approximation method for firing-rate models of coupled neural networks with correlated inputs

    NASA Astrophysics Data System (ADS)

    Barreiro, Andrea K.; Ly, Cheng

    2017-08-01

    Rapid experimental advances now enable simultaneous electrophysiological recording of neural activity at single-cell resolution across large regions of the nervous system. Models of this neural network activity will necessarily increase in size and complexity, thus increasing the computational cost of simulating them and the challenge of analyzing them. Here we present a method to approximate the activity and firing statistics of a general firing rate network model (of the Wilson-Cowan type) subject to noisy correlated background inputs. The method requires solving a system of transcendental equations and is fast compared to Monte Carlo simulations of coupled stochastic differential equations. We implement the method with several examples of coupled neural networks and show that the results are quantitatively accurate even with moderate coupling strengths and an appreciable amount of heterogeneity in many parameters. This work should be useful for investigating how various neural attributes qualitatively affect the spiking statistics of coupled neural networks.

  18. Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment

    NASA Astrophysics Data System (ADS)

    Cao, Zhanli; Wang, Fan; Yang, Mingli

    2016-10-01

    Various approximate approaches to calculate cluster amplitudes in equation-of-motion coupled-cluster (EOM-CC) approaches for ionization potentials (IP) and electron affinities (EA) with spin-orbit coupling (SOC) included in post self-consistent field (SCF) calculations are proposed to reduce computational effort. Our results indicate that EOM-CC based on cluster amplitudes from the approximate method CCSD-1, where the singles equation is the same as that in CCSD and the doubles amplitudes are approximated with MP2, is able to provide reasonable IPs and EAs when SOC is not present compared with CCSD results. It is an economical approach for calculating IPs and EAs and is not as sensitive to strong correlation as CC2. When SOC is included, the approximate method CCSD-3, where the same singles equation as that in SOC-CCSD is used and the doubles equation of scalar-relativistic CCSD is employed, gives rise to IPs and EAs that are in closest agreement with those of CCSD. However, SO splitting with EOM-CC from CC2 generally agrees best with that with CCSD, while that of CCSD-1 and CCSD-3 is less accurate. This indicates that a balanced treatment of SOC effects on both single and double excitation amplitudes is required to achieve reliable SO splitting.

  19. Bimetallic oxidative addition involving radical intermediates in nickel-catalyzed alkyl-alkyl Kumada coupling reactions.

    PubMed

    Breitenfeld, Jan; Ruiz, Jesus; Wodrich, Matthew D; Hu, Xile

    2013-08-14

    Many nickel-based catalysts have been reported for cross-coupling reactions of nonactivated alkyl halides. The mechanistic understanding of these reactions is still primitive. Here we report a mechanistic study of alkyl-alkyl Kumada coupling catalyzed by a preformed nickel(II) pincer complex ([(N2N)Ni-Cl]). The coupling proceeds through a radical process, involving two nickel centers for the oxidative addition of alkyl halide. The catalysis is second-order in Grignard reagent, first-order in catalyst, and zero-order in alkyl halide. A transient species, [(N2N)Ni-alkyl(2)](alkyl(2)-MgCl), is identified as the key intermediate responsible for the activation of alkyl halide, the formation of which is the turnover-determining step of the catalysis.

  20. Correction of biased climate simulated by biased physics through parameter estimation in an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Zhang, Xuefeng; Zhang, Shaoqing; Liu, Zhengyu; Wu, Xinrong; Han, Guijun

    2016-09-01

    Imperfect physical parameterization schemes are an important source of model bias in a coupled model and adversely impact the performance of model simulation. With a coupled ocean-atmosphere-land model of intermediate complexity, the impact of imperfect parameter estimation on model simulation with biased physics has been studied. Here, the biased physics is induced by using different outgoing longwave radiation schemes in the assimilation and "truth" models. To mitigate model bias, the parameters employed in the biased longwave radiation scheme are optimized using three different methods: least-squares parameter fitting (LSPF), single-valued parameter estimation and geography-dependent parameter optimization (GPO), the last two of which belong to the coupled model parameter estimation (CMPE) method. While the traditional LSPF method is able to improve the performance of coupled model simulations, the optimized parameter values from the CMPE, which uses the coupled model dynamics to project observational information onto the parameters, further reduce the bias of the simulated climate arising from biased physics. Further, parameters estimated by the GPO method can properly capture the climate-scale signal to improve the simulation of climate variability. These results suggest that the physical parameter estimation via the CMPE scheme is an effective approach to restrain the model climate drift during decadal climate predictions using coupled general circulation models.

  1. 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.

  2. Use of recursively generated intermediates in state selective multireference coupled-cluster method: A numerical example

    SciTech Connect

    Ghose, K.B.; Adamowicz, L.

    1995-12-01

    The present work represents the first attempt to utilize the idea of recursively generated intermediates (RGI) in the framework of the state-selective multi-reference coupled-cluster method truncated at triple excitations [SS CCSD(T)]. The expressions for stepwise generation of intermediates are so structured that the spin and point symmetry simplifications can be easily applied during computation. Suitable modifications in SS CCSD(T) equations are introduced to allow for optional quasilinearization of nonlinear terms in difficult convergence situations. The computational code is, as expected, much faster than the SS CCSD(T) code without RGI adaptation. This has been numerically demonstrated by potential energy surface (PES) calculation of the HF molecule using a double zeta basis. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

  3. Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

    SciTech Connect

    Ou, Qi; Fatehi, Shervin; Alguire, Ethan; Subotnik, Joseph E.; Shao, Yihan

    2014-07-14

    Working within the Tamm-Dancoff approximation, we calculate the derivative couplings between time-dependent density-functional theory excited states by assuming that the Kohn-Sham superposition of singly excited determinants represents a true electronic wavefunction. All Pulay terms are included in our derivative coupling expression. The reasonability of our approach can be established by noting that, for closely separated electronic states in the infinite basis limit, our final expression agrees exactly with the Chernyak-Mukamel expression (with transition densities from response theory). Finally, we also validate our approach empirically by analyzing the behavior of the derivative couplings around the T{sub 1}/T{sub 2} conical intersection of benzaldehyde.

  4. Ideal dipole approximation fails to predict electronic coupling between semiconducting single wall carbon nanotubes

    SciTech Connect

    Tretiak, Sergei

    2008-01-01

    Single-walled carbon nanotubes (SWNTs) are highly conjugated carbon tubes that are a few nanometers in diameter and can be up to millimeters in length. The excited electronic states of semiconductor-type SWNTs are quasi-1D excitons. It is known that these spatially-extended electronic excitations can migrate among SWNTs that are bundled together, thus quenching the fluorescence owing to the presence of metallic SWNTs. Recent advances in purification and isolation have enabled studies of electronic energy transfer (EET) between SWNTs and molecular chromophores. Here we examine the electronic coupling among SWNTs in order to understand EET involving SWNTs. There are two main difficulties that need to be addressed when studying SWNT EET. The first is to obtain the electronic coupling matrix element that promotes EET. The most common method to calculate the electronic coupling between two molecules is the point dipole approximation (PDA) method, where the electronic coupling is described as the Coulombic interaction between transition dipole moments of D and A. In this approximation, each molecule is represented by a single dipole located at the center of mass for each molecule. It is well known that the PDA method fails at small separations in molecular systems. Owing to the size of SWNTs compared to typical donor-acceptor separations, it is likely that the PDA method will fail. Even when using the PDA method, however, it is difficult to obtain the dipole strength of the transition because the radiative lifetime is obscured by thermal population of dark states in the exciton band. The second difficulty is that there are a few closely spaced states associated with the lowest bright exciton transition (E{sub 11}), and each of these states might act as energy donors or acceptors. Here we will focus on the first of these challenges: the evaluation of electronic couplings between SWNTs, overcoming the limitations of the PDA method. In the last decade, sophisticated quantum

  5. Regioselective, Transition Metal-Free C-O Coupling Reactions Involving Aryne Intermediates.

    PubMed

    Dong, Yuyang; Lipschutz, Michael I; Tilley, T Don

    2016-04-01

    A new transition-metal-free synthetic method for C-O coupling between various aryl halides and alkoxides is described. This type of transformation is typically accomplished using palladium catalysts containing a specialized phosphine ligand. The reactions reported here can be performed under mild, ambient conditions using certain potassium alkoxides and a range of aryl halides, with iodide and bromide derivatives giving the best results. A likely mechanistic pathway involves the in situ generation of an aryne intermediate, and directing groups on the aryl ring inductively control regioselectivity.

  6. Understanding the approximations of mode-coupling theory for sheared steady states of colloids.

    PubMed

    Nandi, Saroj Kumar

    2015-10-01

    The lack of clarity of various mode-coupling theory (MCT) approximations, even in equilibrium, makes it hard to understand the relation between various MCT approaches for sheared steady states as well as their regime of validity. Here we try to understand these approximations indirectly by deriving the MCT equations through two different approaches for a colloidal system under shear, first through a microscopic approach, as suggested by Zaccarelli et al., and second through fluctuating hydrodynamics, where the approximations used in the derivation are quite clear. The qualitative similarity of our theory with a number of existing theories show that linear response theory might play a role in various approximations employed in deriving those theories and one needs to be careful while applying them for systems arbitrarily far away from equilibrium, such as a granular system or when shear is very strong. As a by-product of our calculation, we obtain the extension of the Yvon-Born-Green (YBG) equation for a sheared system and under the assumption of random-phase approximation, the YBG equation yields the distorted structure factor that was earlier obtained through different approaches.

  7. Understanding the approximations of mode-coupling theory for sheared steady states of colloids

    NASA Astrophysics Data System (ADS)

    Nandi, Saroj Kumar

    2015-10-01

    The lack of clarity of various mode-coupling theory (MCT) approximations, even in equilibrium, makes it hard to understand the relation between various MCT approaches for sheared steady states as well as their regime of validity. Here we try to understand these approximations indirectly by deriving the MCT equations through two different approaches for a colloidal system under shear, first through a microscopic approach, as suggested by Zaccarelli et al., and second through fluctuating hydrodynamics, where the approximations used in the derivation are quite clear. The qualitative similarity of our theory with a number of existing theories show that linear response theory might play a role in various approximations employed in deriving those theories and one needs to be careful while applying them for systems arbitrarily far away from equilibrium, such as a granular system or when shear is very strong. As a by-product of our calculation, we obtain the extension of the Yvon-Born-Green (YBG) equation for a sheared system and under the assumption of random-phase approximation, the YBG equation yields the distorted structure factor that was earlier obtained through different approaches.

  8. Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory

    NASA Astrophysics Data System (ADS)

    Scuseria, Gustavo E.; Henderson, Thomas M.; Bulik, Ireneusz W.

    2013-09-01

    We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles (CCD) equations. The relationship between RPA and CCD is best understood within a Bogoliubov quasiparticle (qp) RPA formalism. This work is a follow-up to our previous formal proof on the connection between particle-hole (ph) RPA and ring-CCD. Whereas RPA is a quasibosonic approximation, CC theory is a "correct bosonization" in the sense that the wavefunction and Hilbert space are exactly fermionic, yet the amplitude equations can be interpreted as adding different quasibosonic RPA channels together. Coupled cluster theory achieves this goal by interacting the ph (ring) and pp (ladder) diagrams via a third channel that we here call "crossed-ring" whose presence allows for full fermionic antisymmetry. Additionally, coupled cluster incorporates what we call "mosaic" terms which can be absorbed into defining a new effective one-body Hamiltonian. The inclusion of these mosaic terms seems to be quite important. The pp-RPA and qp-RPA equations are textbook material in nuclear structure physics but are largely unknown in quantum chemistry, where particle number fluctuations and Bogoliubov determinants are rarely used. We believe that the ideas and connections discussed in this paper may help design improved ways of incorporating RPA correlation into density functionals based on a CC perspective.

  9. Particle-particle and quasiparticle random phase approximations: connections to coupled cluster theory.

    PubMed

    Scuseria, Gustavo E; Henderson, Thomas M; Bulik, Ireneusz W

    2013-09-14

    We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles (CCD) equations. The relationship between RPA and CCD is best understood within a Bogoliubov quasiparticle (qp) RPA formalism. This work is a follow-up to our previous formal proof on the connection between particle-hole (ph) RPA and ring-CCD. Whereas RPA is a quasibosonic approximation, CC theory is a "correct bosonization" in the sense that the wavefunction and Hilbert space are exactly fermionic, yet the amplitude equations can be interpreted as adding different quasibosonic RPA channels together. Coupled cluster theory achieves this goal by interacting the ph (ring) and pp (ladder) diagrams via a third channel that we here call "crossed-ring" whose presence allows for full fermionic antisymmetry. Additionally, coupled cluster incorporates what we call "mosaic" terms which can be absorbed into defining a new effective one-body Hamiltonian. The inclusion of these mosaic terms seems to be quite important. The pp-RPA and qp-RPA equations are textbook material in nuclear structure physics but are largely unknown in quantum chemistry, where particle number fluctuations and Bogoliubov determinants are rarely used. We believe that the ideas and connections discussed in this paper may help design improved ways of incorporating RPA correlation into density functionals based on a CC perspective.

  10. Approximate reconstruction of continuous spatially complex domain motions by multialignment NMR residual dipolar couplings.

    PubMed

    Fisher, Charles K; Al-Hashimi, Hashim M

    2009-05-07

    NMR spectroscopy is one of the most powerful techniques for studying the internal dynamics of biomolecules. Current formalisms approximate the dynamics using simple continuous motional models or models involving discrete jumps between a small number of states. However, no approach currently exists for interpreting NMR data in terms of continuous spatially complex motional paths that may feature more than one distinct maneuver. Here, we present an approach for approximately reconstructing spatially complex continuous motions of chiral domains using NMR anisotropic interactions. The key is to express Wigner matrix elements, which can be determined experimentally using residual dipolar couplings, as a line integral over a curve in configuration space containing an ensemble of conformations and to approximate the curve using a series of geodesic segments. Using this approach and five sets of synthetic residual dipolar couplings computed for five linearly independent alignment conditions, we show that it is theoretically possible to reconstruct salient features of a multisegment interhelical motional trajectory obtained from a 65 ns molecular dynamics simulation of a stem-loop RNA. Our study shows that the 3-D atomic reconstruction of complex motions in biomolecules is within experimental reach.

  11. Citric acid cycle intermediates as ligands for orphan G-protein-coupled receptors.

    PubMed

    He, Weihai; Miao, Frederick J-P; Lin, Daniel C-H; Schwandner, Ralf T; Wang, Zhulun; Gao, Jinhai; Chen, Jin-Long; Tian, Hui; Ling, Lei

    2004-05-13

    The citric acid cycle is central to the regulation of energy homeostasis and cell metabolism. Mutations in enzymes that catalyse steps in the citric acid cycle result in human diseases with various clinical presentations. The intermediates of the citric acid cycle are present at micromolar concentration in blood and are regulated by respiration, metabolism and renal reabsorption/extrusion. Here we show that GPR91 (ref. 3), a previously orphan G-protein-coupled receptor (GPCR), functions as a receptor for the citric acid cycle intermediate succinate. We also report that GPR99 (ref. 4), a close relative of GPR91, responds to alpha-ketoglutarate, another intermediate in the citric acid cycle. Thus by acting as ligands for GPCRs, succinate and alpha-ketoglutarate are found to have unexpected signalling functions beyond their traditional roles. Furthermore, we show that succinate increases blood pressure in animals. The succinate-induced hypertensive effect involves the renin-angiotensin system and is abolished in GPR91-deficient mice. Our results indicate a possible role for GPR91 in renovascular hypertension, a disease closely linked to atherosclerosis, diabetes and renal failure.

  12. Photoactivation Intermediates of a G-Protein Coupled Receptor Rhodopsin Investigated by a Hybrid Molecular Simulation.

    PubMed

    Kamiya, Motoshi; Hayashi, Shigehiko

    2017-04-20

    Rhodopsin is a G-protein coupled receptor functioning as a photoreceptor for vision through photoactivation of a covalently bound ligand of a retinal protonated Schiff base chromophore. Despite the availability of structural information on the inactivated and activated forms of the receptor, the transition processes initiated by the photoabsorption have not been well understood. Here we theoretically examined the photoactivation processes by means of molecular dynamics (MD) simulations and ab initio quantum mechanical/molecular mechanical (QM/MM) free energy geometry optimizations which enabled accurate geometry determination of the ligand molecule in ample statistical conformational samples of the protein. Structures of the intermediate states of the activation process, blue-shifted intermediate and Lumi, as well as the dark state first generated by MD simulations and then refined by the QM/MM free energy geometry optimizations were characterized by large displacement of the β-ionone ring of retinal along with change in the hydrogen bond of the protonated Schiff base. The ab initio calculations of vibrational and electronic spectroscopic properties of those states well reproduced the experimental observations and successfully identified the molecular origins underlying the spectroscopic features. The structural evolution in the formation of the intermediates provides a molecular insight into the efficient activation processes of the receptor.

  13. Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism

    PubMed Central

    Solis, Brian H.; Maher, Andrew G.; Dogutan, Dilek K.; Nocera, Daniel G.; Hammes-Schiffer, Sharon

    2016-01-01

    The development of more effective energy conversion processes is critical for global energy sustainability. The design of molecular electrocatalysts for the hydrogen evolution reaction is an important component of these efforts. Proton-coupled electron transfer (PCET) reactions, in which electron transfer is coupled to proton transfer, play an important role in these processes and can be enhanced by incorporating proton relays into the molecular electrocatalysts. Herein nickel porphyrin electrocatalysts with and without an internal proton relay are investigated to elucidate the hydrogen evolution mechanisms and thereby enable the design of more effective catalysts. Density functional theory calculations indicate that electrochemical reduction leads to dearomatization of the porphyrin conjugated system, thereby favoring protonation at the meso carbon of the porphyrin ring to produce a phlorin intermediate. A key step in the proposed mechanisms is a thermodynamically favorable PCET reaction composed of intramolecular electron transfer from the nickel to the porphyrin and proton transfer from a carboxylic acid hanging group or an external acid to the meso carbon of the porphyrin. The C–H bond of the active phlorin acts similarly to the more traditional metal-hydride by reacting with acid to produce H2. Support for the theoretically predicted mechanism is provided by the agreement between simulated and experimental cyclic voltammograms in weak and strong acid and by the detection of a phlorin intermediate through spectroelectrochemical measurements. These results suggest that phlorin species have the potential to perform unique chemistry that could prove useful in designing more effective electrocatalysts. PMID:26655344

  14. Bridging Single- and Multireference Domains for Electron Correlation: Spin-Extended Coupled Electron Pair Approximation.

    PubMed

    Tsuchimochi, Takashi; Ten-No, Seiichiro

    2017-04-11

    We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively incorporated by treating quadruples within the formulation of coupled electron pair approximation. As in coupled-cluster theory, quadruple excitations are approximated by a disconnected product of double excitations. Despite its conceptual similarity to the standard single-reference and multireference analogues, such a generalization requires careful derivation, as the spin-projected CI space is nonorthogonal and overcomplete. Although our methods generally yield better results than ECISD, size-consistency is only approximately retained because the action of a symmetry-projection operator is size-inconsistent. In this work, we focus on simple models where exclusion-principle-violating terms, which eliminate undesired contributions to the correlation effects, are either completely neglected or averaged. These models possess an orbital-invariant energy functional that is to be minimized by diagonalizing an energy-shifted effective Hamiltonian within the singles and doubles manifold. This allows for a straightforward generalization of the ECISD analytical gradients needed to determine molecular properties and geometric optimization. Given the multireference nature of the spin-projected Hartree-Fock method, the proposed approaches are expected to handle static correlation, unlike single-reference analogues. We critically assess the performance of our methods using dissociation curves of molecules, singlet-triplet splitting gaps, hyperfine coupling constants, and the chromium dimer. The size-consistency and size-extensivity of the methods are also discussed.

  15. Weak interplate coupling by seamounts and repeating M approximately 7 earthquakes.

    PubMed

    Mochizuki, Kimihiro; Yamada, Tomoaki; Shinohara, Masanao; Yamanaka, Yoshiko; Kanazawa, Toshihiko

    2008-08-29

    Subducting seamounts are thought to increase the normal stress between subducting and overriding plates. However, recent seismic surveys and laboratory experiments suggest that interplate coupling is weak. A seismic survey in the Japan Trench shows that a large seamount is being subducted near a region of repeating earthquakes of magnitude M approximately 7. Both observed seismicity and the pattern of rupture propagation during the 1982 M 7.0 event imply that interplate coupling was weak over the seamount. A large rupture area with small slip occurred in front of the seamount. Its northern bound could be determined by a trace of multiple subducted seamounts. Whereas a subducted seamount itself may not define the rupture area, its width may be influenced by that of the seamount.

  16. Two-Dimensional Pattern-Coupled Sparse Bayesian Learning via Generalized Approximate Message Passing.

    PubMed

    Fang, Jun; Zhang, Lizao; Li, Hohgbin

    2016-04-20

    We consider the problem of recovering twodimensional (2-D) block-sparse signals with unknown cluster patterns. Two-dimensional block-sparse patterns arise naturally in many practical applications such as foreground detection and inverse synthetic aperture radar imaging. To exploit the underlying block-sparse structure, we propose a 2-D pattern-coupled hierarchical Gaussian prior model. The proposed pattern-coupled hierarchical Gaussian prior model imposes a soft coupling mechanism among neighboring coefficients through their shared hyperparameters. This coupling mechanism enables effective and automatic learning of the underlying irregular cluster patterns, without requiring any a priori knowledge of the block partition of sparse signals. We develop a computationally efficient Bayesian inference method which integrates the generalized approximate message passing (GAMP) technique with the proposed prior model. Simulation results show that the proposed method offers competitive recovery performance for a range of 2-D sparse signal recovery and image processing applications over existing method, meanwhile achieving a significant reduction in computational complexity.

  17. Comparison between phase space structures in coupled Morse systems and in various su(2) approximations.

    PubMed

    Jung, C.; Ziemniak, E.; Carvajal, M.; Frank, A.; Lemus, R.

    2001-09-01

    While Hamiltonians written in terms of position and momentum provide a transparent picture of the motion of a system, Hamiltonians written in terms of Lie algebras are easier to handle quantum mechanically. Therefore we are interested to know how to transform one into the other. Since the exact transformation often leads to complicated expressions, we look for approximations which preserve the essential features. As basic criterion we look for the degree of equality of the classical phase space structures. We illustrate our ideas for the case of two coupled Morse systems and its approximation in terms of the Lie algebra su(2), which is relevant to anharmonic models of molecular spectroscopy. (c) 2001 American Institute of Physics.

  18. Coupled-cluster method: A lattice-path-based subsystem approximation scheme for quantum lattice models

    SciTech Connect

    Bishop, R. F.; Li, P. H. Y.

    2011-04-15

    An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1/2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.

  19. Calculation of light delay for coupled microrings by FDTD technique and Padé approximation.

    PubMed

    Huang, Yong-Zhen; Yang, Yue-De

    2009-11-01

    The Padé approximation with Baker's algorithm is compared with the least-squares Prony method and the generalized pencil-of-functions (GPOF) method for calculating mode frequencies and mode Q factors for coupled optical microdisks by FDTD technique. Comparisons of intensity spectra and the corresponding mode frequencies and Q factors show that the Padé approximation can yield more stable results than the Prony and the GPOF methods, especially the intensity spectrum. The results of the Prony method and the GPOF method are greatly influenced by the selected number of resonant modes, which need to be optimized during the data processing, in addition to the length of the time response signal. Furthermore, the Padé approximation is applied to calculate light delay for embedded microring resonators from complex transmission spectra obtained by the Padé approximation from a FDTD output. The Prony and the GPOF methods cannot be applied to calculate the transmission spectra, because the transmission signal obtained by the FDTD simulation cannot be expressed as a sum of damped complex exponentials.

  20. Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT

    NASA Astrophysics Data System (ADS)

    Vuckovic, Stefan; Irons, Tom J. P.; Wagner, Lucas O.; Teale, Andrew M.; Gori-Giorgi, Paola

    We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate functionals for the strong-coupling energy densities. The gauge problem is avoided by dealing with quantities that are all locally defined in the same way. Using exact ingredients at weak coupling we are able to isolate the error coming from the approximations at strong coupling only. We find that the nonlocal radius model, which retains some of the non-locality of the exact strong-coupling regime, yields very satisfactory results. We also use interpolation models and quantities from the weak- and strong-coupling regimes to define a correlation-type indicator and a lower bound to the exact exchange-correlation energy. Open problems, related to the nature of the local and global slope of the adiabatic connection at weak coupling, are also discussed.

  1. Molecular properties in the Tamm-Dancoff approximation: indirect nuclear spin-spin coupling constants

    NASA Astrophysics Data System (ADS)

    Cheng, Chi Y.; Ryley, Matthew S.; Peach, Michael J. G.; Tozer, David J.; Helgaker, Trygve; Teale, Andrew M.

    2015-07-01

    The Tamm-Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree-Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations, the TDA has been shown to significantly improve the calculation of triplet excitation energies in these theories, largely overcoming issues associated with triplet instabilities of the underlying reference wave functions. Here, we examine the application of the TDA to the calculation of another response property involving triplet perturbations, namely the indirect nuclear spin-spin coupling constant. Particular attention is paid to the accuracy of the triplet spin-dipole and Fermi-contact components. The application of the TDA in HF calculations leads to vastly improved results. For DFT calculations, the TDA delivers improved stability with respect to geometrical variations but does not deliver higher accuracy close to equilibrium geometries. These observations are rationalised in terms of the ground- and excited-state potential energy surfaces and, in particular, the severity of the triplet instabilities associated with each method. A notable feature of the DFT results within the TDA is their similarity across a wide range of different functionals. The uniformity of the TDA results suggests that some conventional evaluations may exploit error cancellations between approximations in the functional forms and those arising from triplet instabilities. The importance of an accurate treatment of correlation for evaluating spin-spin coupling constants is highlighted by this comparison.

  2. An approximate measurement invariance approach to within-couple relationship quality

    PubMed Central

    Chiorri, Carlo; Day, Thomas; Malmberg, Lars-Erik

    2014-01-01

    This study aimed at demonstrating the usefulness and flexibility of the Bayesian structural equation modeling approximate measurement invariance (BSEM-AMI) approach to within-couple data. The substantive aim of the study was investigating partner differences in the perception of relationship quality (RQ) in a sample of intact couples (n = 435) drawn from the first sweep of the Millenium Cohort Study. Configural, weak and strong invariance models were tested using both maximum likelihood (ML) and BSEM approaches. As evidence of a lack of strong invariance was found, full and partial AMI models were specified, allowing nine different prior variances or “wiggle rooms.” Although we could find an adequately fitting BSEM-AMI model allowing for approximate invariance of all the intercepts, the two-step approach proposed by Muthén and Asparouhov (2013b) for identifying problematic parameters and applying AMI only to them provided less biased results. Findings similar to the ML partial invariance model, led us to conclude that women reported a higher RQ than men. The results of this study highlight the need to inspect parameterization indeterminacy (or alignment) and support the efficacy of the two-step approach to BSEM-AMI. PMID:25285082

  3. Advanced Reactors-Intermediate Heat Exchanger (IHX) Coupling: Theoretical Modeling and Experimental Validation

    SciTech Connect

    Utgikar, Vivek; Sun, Xiaodong; Christensen, Richard; Sabharwall, Piyush

    2016-12-29

    The overall goal of the research project was to model the behavior of the advanced reactorintermediate heat exchange system and to develop advanced control techniques for off-normal conditions. The specific objectives defined for the project were: 1. To develop the steady-state thermal hydraulic design of the intermediate heat exchanger (IHX); 2. To develop mathematical models to describe the advanced nuclear reactor-IHX-chemical process/power generation coupling during normal and off-normal operations, and to simulate models using multiphysics software; 3. To develop control strategies using genetic algorithm or neural network techniques and couple these techniques with the multiphysics software; 4. To validate the models experimentally The project objectives were accomplished by defining and executing four different tasks corresponding to these specific objectives. The first task involved selection of IHX candidates and developing steady state designs for those. The second task involved modeling of the transient and offnormal operation of the reactor-IHX system. The subsequent task dealt with the development of control strategies and involved algorithm development and simulation. The last task involved experimental validation of the thermal hydraulic performances of the two prototype heat exchangers designed and fabricated for the project at steady state and transient conditions to simulate the coupling of the reactor- IHX-process plant system. The experimental work utilized the two test facilities at The Ohio State University (OSU) including one existing High-Temperature Helium Test Facility (HTHF) and the newly developed high-temperature molten salt facility.

  4. Polaron dynamics with off-diagonal coupling: beyond the Ehrenfest approximation.

    PubMed

    Huang, Zhongkai; Wang, Lu; Wu, Changqin; Chen, Lipeng; Grossmann, Frank; Zhao, Yang

    2017-01-04

    Treated traditionally by the Ehrenfest approximation, the dynamics of a one-dimensional molecular crystal model with off-diagonal exciton-phonon coupling is investigated in this work using the Dirac-Frenkel time-dependent variational principle with the multi-D2Ansatz. It is shown that the Ehrenfest method is equivalent to our variational method with the single D2Ansatz, and with the multi-D2Ansatz, the accuracy of our simulated dynamics is significantly enhanced in comparison with the semi-classical Ehrenfest dynamics. The multi-D2Ansatz is able to capture numerically accurate exciton momentum probability and help clarify the relation between the exciton momentum redistribution and the exciton energy relaxation. The results demonstrate that the exciton momentum distributions in the steady state are determined by a combination of the transfer integral and the off-diagonal coupling strength, independent of the excitonic initial conditions. We also probe the effect of the transfer integral and the off-diagonal coupling on exciton transport in both real and reciprocal space representations. Finally, the variational method with importance sampling is employed to investigate temperature effects on exciton transport using the multi-D2Ansatz, and it is demonstrated that the variational approach is valid in both low and high temperature regimes.

  5. Kondo effect in coupled quantum dots: a Non-crossing approximation study

    NASA Astrophysics Data System (ADS)

    Aguado, Ramon; Langreth, David

    2003-03-01

    The out-of-equilibrium transport properties of a double quantum dot system in the Kondo regime are studied theoretically by means of a two-impurity Anderson Hamiltonian with inter-impurity hopping. The Hamiltonian, formulated in slave-boson language, is solved by means of a generalization of the non-crossing approximation (NCA) to the present problem. We provide benchmark calculations of the predictions of the NCA for the linear and nonlinear transport properties of coupled quantum dots in the Kondo regime. We give a series of predictions that can be observed experimentally in linear and nonlinear transport measurements through coupled quantum dots. Importantly, it is demonstrated that measurements of the differential conductance G=dI/dV, for the appropriate values of voltages and inter-dot tunneling couplings, can give a direct observation of the coherent superposition between the many-body Kondo states of each dot. This coherence can be also detected in the linear transport through the system: the curve linear conductance vs temperature is non-monotonic, with a maximum at a temperature T characterizing quantum coherence between both Kondo states.

  6. Analysis of iterative methods for the viscous/inviscid coupled problem via a spectral element approximation

    NASA Astrophysics Data System (ADS)

    Xu, Chuanju; Lin, Yumin

    2000-03-01

    Based on a new global variational formulation, a spectral element approximation of the incompressible Navier-Stokes/Euler coupled problem gives rise to a global discrete saddle problem. The classical Uzawa algorithm decouples the original saddle problem into two positive definite symmetric systems. Iterative solutions of such systems are feasible and attractive for large problems. It is shown that, provided an appropriate pre-conditioner is chosen for the pressure system, the nested conjugate gradient methods can be applied to obtain rapid convergence rates. Detailed numerical examples are given to prove the quality of the pre-conditioner. Thanks to the rapid iterative convergence, the global Uzawa algorithm takes advantage of this as compared with the classical iteration by sub-domain procedures. Furthermore, a generalization of the pre-conditioned iterative algorithm to flow simulation is carried out. Comparisons of computational complexity between the Navier-Stokes/Euler coupled solution and the full Navier-Stokes solution are made. It is shown that the gain obtained by using the Navier-Stokes/Euler coupled solution is generally considerable. Copyright

  7. Performance of Tamm-Dancoff approximation on nonadiabatic couplings by time-dependent density functional theory

    NASA Astrophysics Data System (ADS)

    Hu, Chunping; Sugino, Osamu; Watanabe, Kazuyuki

    2014-02-01

    The Tamm-Dancoff approximation (TDA), widely used in physics to decouple excitations and de-excitations, is well known to be good for the calculation of excitation energies but not for oscillator strengths. In particular, the sum rule is violated in the latter case. The same concern arises within the TDA in the calculation of nonadiabatic couplings (NACs) by time-dependent density functional theory (TDDFT), due to the similarities in the TDDFT formulations of NACs and oscillator strengths [C. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. 127, 064103 (2007)]. In this study, we present a systematic evaluation of the performance of TDDFT/TDA for the calculation of NACs. In the cases we considered, including a variety of systems possessing Jahn-Teller and Renner-Teller intersections, as well as an example with accidental conical intersections, it is found that the TDDFT/TDA performs better than the full TDDFT, contrary to the conjecture that the TDA might cause the NAC results to deteriorate and violate the sum rule. The surprisingly good performance of the TDA for NACs is probably because the TDA can partially compensate for the local-density-approximation error and give better excitation energies in the vicinity of intersections of potential energy surfaces. Our study also shows that it is important to use the TDA based on the rigorous full-TDDFT formulation of NACs, instead of using it based on an alternative approximate formulation.

  8. Performance of Tamm-Dancoff approximation on nonadiabatic couplings by time-dependent density functional theory.

    PubMed

    Hu, Chunping; Sugino, Osamu; Watanabe, Kazuyuki

    2014-02-07

    The Tamm-Dancoff approximation (TDA), widely used in physics to decouple excitations and de-excitations, is well known to be good for the calculation of excitation energies but not for oscillator strengths. In particular, the sum rule is violated in the latter case. The same concern arises within the TDA in the calculation of nonadiabatic couplings (NACs) by time-dependent density functional theory (TDDFT), due to the similarities in the TDDFT formulations of NACs and oscillator strengths [C. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. 127, 064103 (2007)]. In this study, we present a systematic evaluation of the performance of TDDFT/TDA for the calculation of NACs. In the cases we considered, including a variety of systems possessing Jahn-Teller and Renner-Teller intersections, as well as an example with accidental conical intersections, it is found that the TDDFT/TDA performs better than the full TDDFT, contrary to the conjecture that the TDA might cause the NAC results to deteriorate and violate the sum rule. The surprisingly good performance of the TDA for NACs is probably because the TDA can partially compensate for the local-density-approximation error and give better excitation energies in the vicinity of intersections of potential energy surfaces. Our study also shows that it is important to use the TDA based on the rigorous full-TDDFT formulation of NACs, instead of using it based on an alternative approximate formulation.

  9. Semiquinone Intermediates are involved in the Energy Coupling Mechanism of E. coli Complex I

    PubMed Central

    Narayanan, Madhavan; Leung, Steven A.; Inaba, Yuta; Elguindy, Mahmoud M.; Nakamaru-Ogiso, Eiko

    2015-01-01

    Complex I (NADH:quinone oxidoreductase) is central to cellular aerobic energy metabolism, and its deficiency is involved in many human mitochondrial diseases. Complex I translocates protons across the membrane using electron transfer energy. Semiquinone (SQ) intermediates appearing during catalysis are suggested to be key for the coupling mechanism in complex I. However, the existence of SQ has remained controversial due to the extreme difficulty in detecting unstable and low intensity SQ signals. Here, for the first time with E. coli complex I reconstituted in proteoliposomes, we successfully resolved and characterized three distinct SQ species by EPR. These species include: fast-relaxing SQ (SQNf) with P1/2 (half-saturation power level) > 50 mW and a wider linewidth (12.8 G); slow-relaxing SQ (SQNs) with P1/2 = 2–3 mW and a 10 G linewidth; and very slow-relaxing SQ (SQNvs) with P1/2 = ~ 0.1 mW and a 7.5 G linewidth. The SQNf signals completely disappeared in the presence of the uncoupler gramicidin D or squamotacin, a potent E. coli complex I inhibitor. The pH dependency of the SQNf signals correlated with the proton-pumping activities of complex I. The SQNs signals were insensitive to gramicidin D, but sensitive to squamotacin. The SQNvs signals were insensitive to both gramicidin D and squamotacin. Our deuterium exchange experiments suggested that SQNf is neutral, while SQNs and SQNvs are anion radicals. The SQNs signals were lost in the ΔNuoL mutant missing transporter module subunits NuoL and NuoM. The roles and relationships of the SQ intermediates in the coupling mechanism are discussed. PMID:25868873

  10. Chemical physics without the Born-Oppenheimer approximation: The molecular coupled-cluster method

    NASA Astrophysics Data System (ADS)

    Monkhorst, Hendrik J.

    1987-08-01

    The Born-Oppenheimer (BO) and Born-Huang (BH) treatments of molecular eigenstates are reexamined. It is argued that in application of the BO approximation to nonrigid molecules and chemical dynamics involving single potential-energy surfaces (PES's), errors on the order of tens of percents can easily occur in many computed properties. Introduction of a BH expansion (in BO states) will always lead to poor convergence when the BO approximation fails; its diagonal (or adiabatic) approximation will not change this situation. The main problem in the above applications is the absence of well-developed, well-separated minima in the PES (or no minima at all). Inspired by a non-BO view of a molecule by Essén [Int. J. Quantum Chem. 12, 721 (1977)], a molecular coupled-cluster (MCC) method is formulated. An Essén molecule consists of neutral subunits (``atoms''), weakly interacting (``bonds'') in some spatial arrangement (``structure''). The quasiseparation in collective and individual motions within the molecule comes about by virtue of the virial theorem, not the smallness of the electron-to-nuclear mass ratio. The MCC method not only should converge well in the cluster sizes, but it also is capable of describing electronic shell and molecular geometric structures. It can be viewed as the workable formalism for Essén's physical picture of a molecule. The time-independent and time-dependent versions are described. The latter one is useful for scattering, chemical dynamics, laser chemistry, half-collisions, and any other phenomena that can be described as the time evolution of many-particle wave packets. Close relationship to time-dependent Hartree-Fock theory exists. A few implementational aspects are discussed, such as symmetry, conservation laws, approximations, numerical techniques, as well as a possible relation with a non-BO PES. Appendixes contain mathematical details.

  11. Sensitivity and Approximation of Coupled Fluid-Structure Equations by Virtual Control Method

    SciTech Connect

    Murea, Cornel Marius Vazquez, Carlos

    2005-08-15

    The formulation of a particular fluid-structure interaction as an optimal control problem is the departure point of this work. The control is the vertical component of the force acting on the interface and the observation is the vertical component of the velocity of the fluid on the interface. This approach permits us to solve the coupled fluid-structure problem by partitioned procedures. The analytic expression for the gradient of the cost function is obtained in order to devise accurate numerical methods for the minimization problem. Numerical results arising from blood flow in arteries are presented. To solve the optimal control problem numerically, we use a quasi-Newton method which employs the analytic gradient of the cost function and the approximation of the inverse Hessian is updated by the Broyden, Fletcher, Goldforb, Shano (BFGS) scheme. This algorithm is faster than fixed point with relaxation or block Newton methods.

  12. Study of X(5568) in a unitary coupled-channel approximation of BK¯ and Bs π

    NASA Astrophysics Data System (ADS)

    Sun, Bao-Xi; Dong, Fang-Yong; Pang, Jing-Long

    2017-07-01

    The potential of the B meson and the pseudoscalar meson is constructed up to the next-to-leading order Lagrangian, and then the BK¯ and Bs π interaction is studied in the unitary coupled-channel approximation. A resonant state with a mass about 5568 MeV and JP =0+ is generated dynamically, which can be associated with the X(5568) state announced by the D0 Collaboration recently. The mass and the decay width of this resonant state depend on the regularization scale in the dimensional regularization scheme, or the maximum momentum in the momentum cutoff regularization scheme. The scattering amplitude of the vector B meson and the pseudoscalar meson is calculated, and an axial-vector state with a mass near 5620 MeV and JP =1+ is produced. Their partners in the charm sector are also discussed.

  13. Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings.

    PubMed

    Barton, Dennis; Gao, Hong-Ying; Held, Philipp Alexander; Studer, Armido; Fuchs, Harald; Doltsinis, Nikos L; Neugebauer, Johannes

    2017-02-17

    Possible origins of the formation of organometallic intermediates in on-surface Ullmann couplings have been investigated by surface tunneling microscopy (STM) and density functional theory (DFT) calculations. We consider the case of iodobenzenes on the coinage metals Au, Ag and Cu. We found experimental evidence for the formation of surface vacancies and the presence of metal adatoms in these coupling reactions, which are taken as a hint for the reactive extraction of surface atoms by adsorbates. In a second step, we demonstrate by ab initio molecular dynamics calculations for aryl-iodides on copper that metal atoms can be pulled out of the surface to form metalorganic species. By contrast, a thermally activated provision of a metal atom from the surface to form an adatom is energetically unfavourable. Finally, we investigate the mechanism and energetics of the reactive extraction of surface metal atoms by means of (climbing-image) nudged-elastic-band density-functional theory calculations for iodobenzene on copper, silver and gold, and analyze our results in the light of the experimental findings.

  14. Approximating bone ECM: Crosslinking directs individual and coupled osteoblast/osteoclast behavior.

    PubMed

    Hwang, Mintai P; Subbiah, Ramesh; Kim, In Gul; Lee, Kyung Eun; Park, Jimin; Kim, Sang Heon; Park, Kwideok

    2016-10-01

    Osteoblast and osteoclast communication (i.e. osteocoupling) is an intricate process, in which the biophysical profile of bone ECM is an aggregate product of their activities. While the effect of microenvironmental cues on osteoblast and osteoclast maturation has been resolved into individual variables (e.g. stiffness or topography), a single cue can be limited with regards to reflecting the full biophysical scope of natural bone ECM. Additionally, the natural modulation of bone ECM, which involves collagenous fibril and elastin crosslinking via lysyl oxidase, has yet to be reflected in current synthetic platforms. Here, we move beyond traditional substrates and use cell-derived ECM to examine individual and coupled osteoblast and osteoclast behavior on a physiological platform. Specifically, preosteoblast-derived ECM is crosslinked with genipin, a biocompatible crosslinker, to emulate physiological lysyl oxidase-mediated ECM crosslinking. We demonstrate that different concentrations of genipin yield changes to ECM density, stiffness, and roughness while retaining biocompatibility. By approximating various bone ECM profiles, we examine how individual and coupled osteoblast and osteoclast behavior are affected. Ultimately, we demonstrate an increase in osteoblast and osteoclast differentiation on compact and loose ECM, respectively, and identify ECM crosslinking density as an underlying force in osteocoupling behavior.

  15. Validity of the local self-energy approximation: Application to coupled quantum impurities

    NASA Astrophysics Data System (ADS)

    Mitchell, Andrew K.; Bulla, Ralf

    2015-10-01

    We examine the quality of the local self-energy approximation, applied here to models of multiple quantum impurities coupled to an electronic bath. The local self-energy is obtained by solving a single-impurity Anderson model in an effective medium that is determined self-consistently, similar to the dynamical mean-field theory (DMFT) for correlated lattice systems. By comparing to exact results obtained by using the numerical renormalization group, we determine situations where "impurity-DMFT" is able to capture the physics of highly inhomogeneous systems and those cases where it fails. For two magnetic impurities separated in real space, the onset of the dilute limit is captured, but RKKY-dominated interimpurity singlet formation cannot be described. For parallel quantum dot devices, impurity-DMFT succeeds in capturing the underscreened Kondo physics by self-consistent generation of a critical pseudogapped effective medium. However, the quantum phase transition between high- and low-spin states upon tuning interdot coupling cannot be described.

  16. Validity of approximate methods in molecular scattering. III - Effective potential and coupled states approximations for differential and gas kinetic cross sections

    NASA Technical Reports Server (NTRS)

    Monchick, L.; Green, S.

    1977-01-01

    Two dimensionality-reducing approximations, the j sub z-conserving coupled states (sometimes called the centrifugal decoupling) method and the effective potential method, were applied to collision calculations of He with CO and with HCl. The coupled states method was found to be sensitive to the interpretation of the centrifugal angular momentum quantum number in the body-fixed frame, but the choice leading to the original McGuire-Kouri expression for the scattering amplitude - and to the simplest formulas - proved to be quite successful in reproducing differential and gas kinetic cross sections. The computationally cheaper effective potential method was much less accurate.

  17. Accurate gradient approximation for complex interface problems in 3D by an improved coupling interface method

    SciTech Connect

    Shu, Yu-Chen; Chern, I-Liang; Chang, Chien C.

    2014-10-15

    Most elliptic interface solvers become complicated for complex interface problems at those “exceptional points” where there are not enough neighboring interior points for high order interpolation. Such complication increases especially in three dimensions. Usually, the solvers are thus reduced to low order accuracy. In this paper, we classify these exceptional points and propose two recipes to maintain order of accuracy there, aiming at improving the previous coupling interface method [26]. Yet the idea is also applicable to other interface solvers. The main idea is to have at least first order approximations for second order derivatives at those exceptional points. Recipe 1 is to use the finite difference approximation for the second order derivatives at a nearby interior grid point, whenever this is possible. Recipe 2 is to flip domain signatures and introduce a ghost state so that a second-order method can be applied. This ghost state is a smooth extension of the solution at the exceptional point from the other side of the interface. The original state is recovered by a post-processing using nearby states and jump conditions. The choice of recipes is determined by a classification scheme of the exceptional points. The method renders the solution and its gradient uniformly second-order accurate in the entire computed domain. Numerical examples are provided to illustrate the second order accuracy of the presently proposed method in approximating the gradients of the original states for some complex interfaces which we had tested previous in two and three dimensions, and a real molecule ( (1D63)) which is double-helix shape and composed of hundreds of atoms.

  18. Cu-catalyzed aerobic oxidative three-component coupling route to N-sulfonyl amidines via an ynamine intermediate.

    PubMed

    Kim, Jinho; Stahl, Shannon S

    2015-02-20

    Cu-catalyzed aerobic oxidative three-component coupling of a terminal alkyne, secondary amine, and sulfonamide enables efficient synthesis of amidines. The use of Cu(OTf)2 (5 mol %) produces amidines selectively without Glaser-Hay alkyne homocoupling products. Preliminary studies suggest that the reaction pathway involves initial oxidative coupling of the terminal alkyne with the secondary amine, followed by hydroamidation of the ynamine intermediate with the sulfonamide.

  19. Tight-Binding Approximations in 1D and 2D Coupled-Cavity Photonic Crystal Structures

    NASA Astrophysics Data System (ADS)

    Day, Nicole C. L.

    Light confinement and controlling an optical field has numerous applications in the field of telecommunications for optical signals processing. When the wavelength of the electromagnetic field is on the order of the period of a photonic microstructure, the field undergoes reflection, refraction, and coherent scattering. This produces photonic bandgaps, forbidden frequency regions or spectral stop bands where light cannot exist. Dielectric perturbations that break the perfect periodicity of these structures produce what is analogous to an impurity state in the bandgap of a semiconductor. The defect modes that exist at discrete frequencies within the photonic bandgap are spatially localized about the cavity-defects in the photonic crystal. In this thesis the properties of two tight-binding approximations (TBAs) are investigated in one-dimensional and two-dimensional coupled-cavity photonic crystal structures. We require an efficient and simple approach that ensures the continuity of the electromagnetic field across dielectric interfaces in complex structures. In this thesis we develop E- and D-TBAs to calculate the modes in finite 1D and 2D two-defect coupled-cavity photonic crystal structures. In the E- and D-TBAs we expand the coupled-cavity [vector electron]-modes in terms of the individual [vector electron]- and [vector D meson]-modes, respectively. We investigate the dependence of the defect modes, their frequencies and quality factors on the relative placement of the defects in the photonic crystal structures. We then elucidate the differences between the two TBA formulations, and describe the conditions under which these formulations may be more robust when encountering a dielectric perturbation. Our 1D analysis showed that the 1D modes were sensitive to the structure geometry. The antisymmetric D mode amplitudes show that the D. TBA did not capture the correct (tangential [vector electron]-field) boundary conditions. However, the D-TBA did not yield

  20. A charge coupled device camera with electron decelerator for intermediate voltage electron microscopy

    PubMed Central

    Downing, Kenneth H.; Mooney, Paul E.

    2008-01-01

    Electron microscopists are increasingly turning to intermediate voltage electron microscopes (IVEMs) operating at 300–400 kV for a wide range of studies. They are also increasingly taking advantage of slow-scan charge coupled device (CCD) cameras, which have become widely used on electron microscopes. Under some conditions, CCDs provide an improvement in data quality over photographic film, as well as the many advantages of direct digital readout. However, CCD performance is seriously degraded on IVEMs compared to the more conventional 100 kV microscopes. In order to increase the efficiency and quality of data recording on IVEMs, we have developed a CCD camera system in which the electrons are decelerated to below 100 kV before impacting the camera, resulting in greatly improved performance in both signal quality and resolution compared to other CCDs used in electron microscopy. These improvements will allow high-quality image and diffraction data to be collected directly with the CCD, enabling improvements in data collection for applications including high-resolution electron crystallography, single particle reconstruction of protein structures, tomographic studies of cell ultrastructure, and remote microscope operation. This approach will enable us to use even larger format CCD chips that are being developed with smaller pixels. PMID:18447528

  1. A charge coupled device camera with electron decelerator for intermediate voltage electron microscopy.

    PubMed

    Downing, Kenneth H; Mooney, Paul E

    2008-04-01

    Electron microscopists are increasingly turning to intermediate voltage electron microscopes (IVEMs) operating at 300-400 kV for a wide range of studies. They are also increasingly taking advantage of slow-scan charge coupled device (CCD) cameras, which have become widely used on electron microscopes. Under some conditions, CCDs provide an improvement in data quality over photographic film, as well as the many advantages of direct digital readout. However, CCD performance is seriously degraded on IVEMs compared to the more conventional 100 kV microscopes. In order to increase the efficiency and quality of data recording on IVEMs, we have developed a CCD camera system in which the electrons are decelerated to below 100 kV before impacting the camera, resulting in greatly improved performance in both signal quality and resolution compared to other CCDs used in electron microscopy. These improvements will allow high-quality image and diffraction data to be collected directly with the CCD, enabling improvements in data collection for applications including high-resolution electron crystallography, single particle reconstruction of protein structures, tomographic studies of cell ultrastructure, and remote microscope operation. This approach will enable us to use even larger format CCD chips that are being developed with smaller pixels.

  2. Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

    SciTech Connect

    Ghosh, Debashree

    2014-03-07

    Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In this work, we propose and implement perturbative approximations to the EOM-CCSD method in this hybrid scheme to reduce the cost of EOM-CCSD/EFP. The timings and accuracy of this hybrid approach is tested for calculation of ionization energies, excitation energies, and electron affinities of microsolvated nucleic acid bases (thymine and cytosine), phenol, and phenolate.

  3. Application of the discrete dipole approximation to very large refractive indices: Filtered coupled dipoles revived.

    PubMed

    Yurkin, Maxim A; Min, Michiel; Hoekstra, Alfons G

    2010-09-01

    We compared three formulations of the discrete dipole approximation (DDA) for simulation of light scattering by particles with refractive indices m=10+10i , 0.1+i , and 1.6+0.01i . These formulations include the filtered coupled dipoles (FCD), the lattice dispersion relation (LDR) and the radiative reaction correction. We compared the number of iterations required for the convergence of the iterative solver (proportional to simulation time) and the accuracy of final results. We showed that the LDR performance for m=10+10i is especially bad, while the FCD is a good option for all cases studied. Moreover, we analyzed the detailed structure of DDA errors and the spectrum of the DDA interaction matrix to understand the performance of the FCD. In particular, this spectrum, obtained with the FCD for particles smaller than the wavelength, falls into the bounds, physically implied for the spectrum of the infinite-dimensional integral scattering operator, contrary to two other DDA formulations. Finally, such extreme refractive indices can now be routinely simulated using modern desktop computers using the publicly available ADDA code, which includes an efficient implementation of the FCD.

  4. A study of the impact of parameter optimization on ENSO predictability with an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Wu, Xinrong; Han, Guijun; Zhang, Shaoqing; Liu, Zhengyu

    2016-02-01

    Model error is a major obstacle for enhancing the forecast skill of El Niño-Southern Oscillation (ENSO). Among three kinds of model error sources—dynamical core misfitting, physical scheme approximation and model parameter errors, the model parameter errors are treatable by observations. Based on the Zebiak-Cane model, an ensemble coupled data assimilation system is established to study the impact of parameter optimization (PO) on ENSO predictions within a biased twin experiment framework. "Observations" of sea surface temperature anomalies drawn from the "truth" model are assimilated into a biased prediction model in which model parameters are erroneously set from the "truth" values. The degree by which the assimilation and prediction with or without PO recover the "truth" is a measure of the impact of PO. Results show that PO improves ENSO predictability—enhancing the seasonal-interannual forecast skill by about 18 %, extending the valid lead time up to 33 % and ameliorating the spring predictability barrier. Although derived from idealized twin experiments, results here provide some insights when a coupled general circulation model is initialized from the observing system.

  5. A Taylor series approach for coupled queueing systems with intermediate load

    NASA Astrophysics Data System (ADS)

    Evdokimova, Ekaterina; Wittevrongel, Sabine; Fiems, Dieter

    2017-07-01

    We focus on the numerical analysis of a coupled queueing system with Poisson arrivals and exponentially distributed service times. Such a system consists of multiple queues served by a single server. Service is synchronised meaning that there is a departure from every queue upon service completion and there is no service whenever one of the queues is empty. It was shown before that the terms in the Maclaurin series expansion of the steady-state distribution of this queueing system when the service rate is sent to 0 (overload) can be calculated efficiently. In the present paper we extend this approach to lower loads. We focus on a sequence of Taylor series expansions of the stationary distribution around increasing service rates. For each series expansion, we use Jacobi iteration to calculate the terms in the series expansion where the initial solution is the approximation found by the preceding series expansion. As the generator matrix of the queueing system at hand is sparse, the numerical complexity of a single Jacobi iteration is O(N MK), where N is the order of the series expansion, K is the number of queues and M is the size of the state space. Having a good initial solution reduces the number of Jacobi iterations considerably, meaning that we can find a sequence of good approximations of the steady state probabilities fast.

  6. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

    NASA Astrophysics Data System (ADS)

    Neese, Frank; Wennmohs, Frank; Hansen, Andreas

    2009-03-01

    Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Møller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol-1. Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500

  7. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

    SciTech Connect

    Dutta, Achintya Kumar; Neese, Frank Izsák, Róbert

    2016-01-21

    In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel’s test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm{sup −1} (59 μHartree) for excitation energies and 6.799 cm{sup −1} (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core.

  8. Determination of the critical coupling of explosive synchronization transitions in scale-free networks by mean-field approximations.

    PubMed

    Peron, Thomas Kauê Dal'maso; Rodrigues, Francisco A

    2012-11-01

    An explosive synchronization can be observed in scale-free networks when Kuramoto oscillators have natural frequencies equal to their number of connections. The present paper reports on mean-field approximations to determine the critical coupling of such explosive synchronization. It has been verified that the equation obtained for the critical coupling has an inverse dependence on the network average degree. This expression differs from those whose frequency distributions are unimodal and even. In this case, the critical coupling depends on the ratio between the first and second statistical moments of the degree distribution. Numerical simulations were also conducted to verify our analytical results.

  9. On the accuracy of approximation of motion of a small celestial body by intermediate perturbed orbits calculated on the basis of three position vectors and three observations

    NASA Astrophysics Data System (ADS)

    Shefer, V. A.; Shefer, O. V.

    2016-05-01

    Intermediate perturbed orbits, which were proposed earlier by the first author and are calculated based on three position vectors and three measurements of angular coordinates of a small celestial body, are examined. Provided that the reference time interval encompassing the measurements is short, these orbits are close in the accuracy of approximation of actual motion to an orbit with fourth-order tangency. The shorter the reference time interval is, the better is the approximation. The laws of variation of the errors of methods for constructing such intermediate orbits with the length of the reference time interval are formulated. According to these laws, the rate of convergence of the methods to an exact solution in the process of shortening of the reference time interval is, in general, three orders of magnitude higher than that of conventional methods relying on an unperturbed Keplerian orbit. The considered orbits are among the most accurate of their class that is defined by the order of tangency. The obtained theoretical results are verified by numerical experiments on determining the orbit of 99942 Apophis.

  10. Approximating electronically excited states with equation-of-motion linear coupled-cluster theory

    NASA Astrophysics Data System (ADS)

    Byrd, Jason N.; Rishi, Varun; Perera, Ajith; Bartlett, Rodney J.

    2015-10-01

    A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order Møller-Plesset partitioning of the Hamiltonian is used to obtain the well known equation-of-motion many-body perturbation theory equations and two new equation-of-motion methods based on the linear coupled-cluster doubles and linear coupled-cluster singles and doubles wavefunctions. These new methods are benchmarked against very accurate theoretical and experimental spectra from 25 small organic molecules. It is found that the proposed methods have excellent agreement with canonical equation-of-motion coupled-cluster singles and doubles state for state orderings and relative excited state energies as well as acceptable quantitative agreement for absolute excitation energies compared with the best estimate theory and experimental spectra.

  11. Approximating electronically excited states with equation-of-motion linear coupled-cluster theory

    SciTech Connect

    Byrd, Jason N. Rishi, Varun; Perera, Ajith; Bartlett, Rodney J.

    2015-10-28

    A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order Møller-Plesset partitioning of the Hamiltonian is used to obtain the well known equation-of-motion many-body perturbation theory equations and two new equation-of-motion methods based on the linear coupled-cluster doubles and linear coupled-cluster singles and doubles wavefunctions. These new methods are benchmarked against very accurate theoretical and experimental spectra from 25 small organic molecules. It is found that the proposed methods have excellent agreement with canonical equation-of-motion coupled-cluster singles and doubles state for state orderings and relative excited state energies as well as acceptable quantitative agreement for absolute excitation energies compared with the best estimate theory and experimental spectra.

  12. Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2

    NASA Astrophysics Data System (ADS)

    Hohenstein, Edward G.; Kokkila, Sara I. L.; Parrish, Robert M.; Martínez, Todd J.

    2013-03-01

    The second-order approximate coupled cluster singles and doubles method (CC2) is a valuable tool in electronic structure theory. Although the density fitting approximation has been successful in extending CC2 to larger molecules, it cannot address the steep O(N^5) scaling with the number of basis functions, N. Here, we introduce the tensor hypercontraction (THC) approximation to CC2 (THC-CC2), which reduces the scaling to O(N^4) and the storage requirements to O(N^2). We present an algorithm to efficiently evaluate the THC-CC2 correlation energy and demonstrate its quartic scaling. This implementation of THC-CC2 uses a grid-based least-squares THC (LS-THC) approximation to the density-fitted electron repulsion integrals. The accuracy of the CC2 correlation energy under these approximations is shown to be suitable for most practical applications.

  13. Research on the Dynamic Problems of 3D Cross Coupling Quantum Harmonic Oscillator by Virtue of Intermediate Representation | x> λ, ν

    NASA Astrophysics Data System (ADS)

    Xu, Shi-Min; Xu, Xing-Lei; Li, Hong-Qi

    2008-06-01

    The intermediate representation (namely intermediate coordinate-momentum representation) | x> λ, ν are introduced and employed to research the expression of the operator tauhat{p}+σhat{x} in intermediate representation | x> λ, ν . The systematic Hamilton operator hat{H} of 3D cross coupling quantum harmonic oscillator was diagonalized by virtue of quadratic form theory. The quantity of λ, ν, τand σ were figured out. The dynamic problems of 3D cross coupling quantum harmonic oscillator are researched by virtue of intermediate representation. The energy eigen-value and eigenwave function of 3D cross coupling quantum harmonic oscillator were obtained in intermediate representation. The importance of intermediate representation was discussed. The results show that the Radon transformation of Wigner operator is just the projectional operator | x> λ, ν λ, ν < x|, and the Radon transformation of Wigner function is just a margin distribution.

  14. Tuning the Reactivity of Radical through a Triplet Diradical Cu(II) Intermediate in Radical Oxidative Cross-Coupling

    PubMed Central

    Zhou, Liangliang; Yi, Hong; Zhu, Lei; Qi, Xiaotian; Jiang, Hanpeng; Liu, Chao; Feng, Yuqi; Lan, Yu; Lei, Aiwen

    2015-01-01

    Highly selective radical/radical cross-coupling is paid more attention in bond formations. However, due to their intrinsic active properties, radical species are apt to achieve homo-coupling instead of cross-coupling, which makes the selective cross-coupling as a great challenge and almost untouched. Herein a notable strategy to accomplish direct radical/radical oxidative cross-coupling has been demonstrated, that is metal tuning a transient radical to a persistent radical intermediate followed by coupling with another transient radical. Here, a transient nitrogen-centered radical is tuned to a persistent radical complex by copper catalyst, followed by coupling with a transient allylic carbon-centered radical. Firstly, nitrogen-centered radical generated from N-methoxybenzamide stabilized by copper catalyst was successfully observed by EPR. Then DFT calculations revealed that a triplet diradical Cu(II) complex formed from the chelation N-methoxybenzamide nitrogen-centered radical to Cu(II) is a persistent radical species. Moreover, conceivable nitrogen-centered radical Cu(II) complex was observed by high-resolution electrospray ionization mass spectrometry (ESI-MS). Ultimately, various allylic amides derivatives were obtained in good yields by adopting this strategy, which might inspire a novel and promising landscape in radical chemistry. PMID:26525888

  15. Mean-field approximation for thermodynamic and spectral functions of correlated electrons: Strong coupling and arbitrary band filling

    NASA Astrophysics Data System (ADS)

    Janiš, Václav; Pokorný, Vladislav; Kauch, Anna

    2017-04-01

    We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced parquet equations. It is a static local approximation of the two-particle irreducible vertex, the kernel of a potentially singular Bethe-Salpeter equation. The effective interaction enters the Ward identity from which a thermodynamic self-energy, renormalizing the one-electron propagators, is determined. The dynamical Schwinger-Dyson equation with the thermodynamic propagators is then used to calculate the spectral properties. The thermodynamic and spectral properties of correlated electrons are in this way determined on the same footing and in a consistent manner. Such a mean-field approximation is analytically controllable and free of unphysical behavior and spurious phase transitions. We apply the construction to the asymmetric Anderson impurity and the Hubbard models in the strong-coupling regime.

  16. Effects of {beta}-{gamma} coupling in transitional nuclei and the validity of the approximate separation of variables

    SciTech Connect

    Caprio, M.A.

    2005-11-01

    Exact numerical diagonalization is carried out for the Bohr Hamiltonian with a {beta}-soft, axially stabilized potential. Wave function and observable properties are found to be dominated by strong {beta}-{gamma} coupling effects. The validity of the approximate separation of variables introduced with the X(5) model, extensively applied in recent analyses of axially stabilized transitional nuclei, is examined, and the reasons for its breakdown are analyzed.

  17. Remarkable coincidence for the top Yukawa coupling and an approximately massless bound state

    SciTech Connect

    Froggatt, C. D.; Nielsen, H. B.

    2009-08-01

    We calculate, with several corrections, the nonrelativistic binding by Higgs exchange and gluon exchange between six top and six antitop quarks (actually replaced by left-handed b quarks from time to time). The remarkable result is that, within our calculational accuracy of the order of 14% in the top-quark Yukawa coupling g{sub t}, the experimental running top-quark Yukawa coupling g{sub t}=0.935 happens to have just that value which gives a perfect cancellation of the unbound mass=12 top-quark masses by this binding energy. In other words the bound state is massless to the accuracy of our calculation. Our calculation is in disagreement with a similar calculation by Kuchiev et al., but this deviation may be explained by a phase transition. We and Kuchiev et al. compute on different sides of this phase transition.

  18. Critical comparison of various connected quadruple excitation approximations in the coupled-cluster treatment of bond breaking

    NASA Astrophysics Data System (ADS)

    Musiał, Monika; Bartlett, Rodney J.

    2005-06-01

    To assess the limits of single-reference coupled-cluster (CC) methods for potential-energy surfaces, several methods have been considered for the inclusion of connected quadruple excitations. Most are based upon the factorized inclusion of the connected quadruple contribution (Qf) [J. Chem. Phys. 108, 9221 (1998)]. We compare the methods for the treatment of potential-energy curves for small molecules. These include CCSD(TQf), where the initial contributions of triple (T) and factorized quadruple excitations are added to coupled-cluster singles (S) and doubles (D), its generalization to CCSD(Q˜f), where instead of measuring their first contribution from orders in H, it is measured from orders in H˜=e-(T1+T2)He(T1+T2); renormalized approximations of both, and CCSD(2) defined in [J. Chem. Phys. 115, 2014 (2001)]. We also consider CCSDT, CCSDT(Qf), CCSDTQ, and CCSDTQP for comparison, where T, Q, and P indicate full triple, quadruple, and pentuple excitations, respectively. Illustrations for F2, the double bond breaking in water, and N2 are shown, including effects of quadruples on equilibrium geometries and vibrational frequencies. Despite the fact that no perturbative approximation, as opposed to an iterative approximation, should be able to separate a molecule correctly for a restricted-Hartree-Fock reference function, some of these higher-order approximations have a role to play in developing new, more robust procedures.

  19. Critical comparison of various connected quadruple excitation approximations in the coupled-cluster treatment of bond breaking.

    PubMed

    Musiał, Monika; Bartlett, Rodney J

    2005-06-08

    To assess the limits of single-reference coupled-cluster (CC) methods for potential-energy surfaces, several methods have been considered for the inclusion of connected quadruple excitations. Most are based upon the factorized inclusion of the connected quadruple contribution (Qf) [J. Chem. Phys. 108, 9221 (1998)]. We compare the methods for the treatment of potential-energy curves for small molecules. These include CCSD(TQf), where the initial contributions of triple (T) and factorized quadruple excitations are added to coupled-cluster singles (S) and doubles (D), its generalization to CCSD(TQf), where instead of measuring their first contribution from orders in H, it is measured from orders in H=e(-(T1+T2))He(T1+T2); renormalized approximations of both, and CCSD2 defined in [J. Chem. Phys. 115, 2014 (2001)]. We also consider CCSDT, CCSDT(Qf), CCSDTQ, and CCSDTQP for comparison, where T, Q, and P indicate full triple, quadruple, and pentuple excitations, respectively. Illustrations for F2, the double bond breaking in water, and N2 are shown, including effects of quadruples on equilibrium geometries and vibrational frequencies. Despite the fact that no perturbative approximation, as opposed to an iterative approximation, should be able to separate a molecule correctly for a restricted-Hartree-Fock reference function, some of these higher-order approximations have a role to play in developing new, more robust procedures.

  20. Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

    SciTech Connect

    Krause, Katharina; Klopper, Wim

    2015-03-14

    A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree–Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine)cobalt(III) are presented.

  1. Scattering of light by large bubbles: Coupling of geometrical and physical optics approximations

    NASA Astrophysics Data System (ADS)

    Sentis, Matthias P. L.; Onofri, Fabrice R. A.; Méès, Loic; Radev, Stefan

    2016-02-01

    This paper analyzes various phenomena in modeling the light-scattering properties of large spherical bubbles in the context of geometrical and physical optics approximations. Among these phenomena are interference occurring between higher-order rays, the Goos-Hänchen shift, the tunneling phase and the weak caustic associated with the critical angle. When the phenomena are appropriately taken into account, they allow retrieval of most features of the scattering diagrams predicted by the Lorenz-Mie theory, offering new possibilities for the optical characterization of bubbly flows.

  2. Analysis of Replication Intermediates Indicates That Drosophila melanogaster Mitochondrial DNA Replicates by a Strand-Coupled Theta Mechanism

    PubMed Central

    Jõers, Priit; Jacobs, Howard T.

    2013-01-01

    Mitochondrial DNA synthesis is necessary for the normal function of the organelle and for the eukaryotic organism as a whole. Here we demonstrate, using two-dimensional agarose gel electrophoresis to analyse replication intermediates, that unidirectional, strand-coupled DNA synthesis is the prevalent mode of mtDNA replication in Drosophila melanogaster. Commencing within the single, extended non-coding region (NCR), replication proceeds around the circular genome, manifesting an irregular rate of elongation, and pausing frequently in specific regions. Evidence for a limited contribution of strand-asynchronous DNA synthesis was found in a subset of mtDNA molecules, but confined to the ribosomal RNA gene region, just downstream of the NCR. Our findings imply that strand-coupled replication is widespread amongst metazoans, and should inform future research on mtDNA metabolism in D. melanogaster. PMID:23308172

  3. The Effect of Approximating Some Molecular Integrals in Coupled-Cluster Calculations: Fundamental Frequencies and Rovibrational Spectroscopic Constants of Cyclopropenylidene

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.

    2005-01-01

    The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), has been used, in conjunction with approximate integral techniques, to compute highly accurate rovibrational spectroscopic constants of cyclopropenylidene, C3H2. The approximate integral technique was proposed in 1994 by Rendell and Lee in order to avoid disk storage and input/output bottlenecks, and today it will also significantly aid in the development of algorithms for distributed memory, massively parallel computer architectures. It is shown in this study that use of approximate integrals does not impact the accuracy of CCSD(T) calculations. In addition, the most accurate spectroscopic data yet for C3H2 is presented based on a CCSD(T)/cc-pVQZ quartic force field that is modified to include the effects of core-valence electron correlation. Cyclopropenylidene is of great astronomical and astrobiological interest because it is the smallest aromatic ringed compound to be positively identified in the interstellar medium, and is thus involved in the prebiotic processing of carbon and hydrogen. The singles and doubles coupled-cluster method that includes a perturbational estimate of

  4. The Effect of Approximating Some Molecular Integrals in Coupled-Cluster Calculations: Fundamental Frequencies and Rovibrational Spectroscopic Constants of Cyclopropenylidene

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.

    2005-01-01

    The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), has been used, in conjunction with approximate integral techniques, to compute highly accurate rovibrational spectroscopic constants of cyclopropenylidene, C3H2. The approximate integral technique was proposed in 1994 by Rendell and Lee in order to avoid disk storage and input/output bottlenecks, and today it will also significantly aid in the development of algorithms for distributed memory, massively parallel computer architectures. It is shown in this study that use of approximate integrals does not impact the accuracy of CCSD(T) calculations. In addition, the most accurate spectroscopic data yet for C3H2 is presented based on a CCSD(T)/cc-pVQZ quartic force field that is modified to include the effects of core-valence electron correlation. Cyclopropenylidene is of great astronomical and astrobiological interest because it is the smallest aromatic ringed compound to be positively identified in the interstellar medium, and is thus involved in the prebiotic processing of carbon and hydrogen. The singles and doubles coupled-cluster method that includes a perturbational estimate of

  5. Phase integral approximation for coupled ordinary differential equations of the Schroedinger type

    SciTech Connect

    Skorupski, Andrzej A.

    2008-05-15

    Four generalizations of the phase integral approximation (PIA) to sets of ordinary differential equations of Schroedinger type [u{sub j}{sup ''}(x)+{sigma}{sub k=1}{sup N}R{sub jk}(x)u{sub k}(x)=0, j=1,2,...,N] are described. The recurrence relations for higher order corrections are given in a form valid to arbitrary order and for the matrix R(x)[{identical_to}(R{sub jk}(x))] either Hermitian or non-Hermitian. For Hermitian and negative definite R(x) matrices, a Wronskian conserving PIA theory is formulated, which generalizes Fulling's current conserving theory pertinent to positive definite R(x) matrices. The idea of a modification of the PIA, which is well known for one equation [u{sup ''}(x)+R(x)u(x)=0], is generalized to sets. A simplification of Wronskian or current conserving theories is proposed which in each order eliminates one integration from the formulas for higher order corrections. If the PIA is generated by a nondegenerate eigenvalue of the R(x) matrix, the eliminated integration is the only one present. In that case, the simplified theory becomes fully algorithmic and is generalized to non-Hermitian R(x) matrices. The general theory is illustrated by a few examples automatically generated by using the author's program in MATHEMATICA published in e-print arXiv:0710.5406 [math-ph].

  6. Quantum phase fluctuations of coherent and thermal light coupled to a non-degenerate parametric oscillator beyond rotating wave approximation

    NASA Astrophysics Data System (ADS)

    Alam, Mohosin; Mandal, Swapan; Wahiddin, Mohamed Ridza

    2017-09-01

    The essence of the rotating wave approximation (RWA) is to eliminate the non-conserving energy terms from the interaction Hamiltonian. The cost of using RWA is heavy if the frequency of the input radiation field is low (e.g. below optical region). The well known Bloch-Siegert effect is the out come of the inclusion of the terms which are normally neglected under RWA. We investigate the fluctuations of the quantum phase of the coherent light and the thermal light coupled to a nondegenerate parametric oscillator (NDPO). The Hamiltonian and hence the equations of motion involving the signal and idler modes are framed by using the strong (classical) pump condition. These differential equations are nonlinear in nature and are found coupled to each other. Without using the RWA, we obtain the analytical solutions for the signal and idler fields. These solutions are obtained up to the second orders in dimensionless coupling constants. The analytical expressions for the quantum phase fluctuation parameters due to Carruther's and Nieto are obtained in terms of the coupling constants and the initial photon numbers of the input radiation field. Moreover, we keep ourselves confined to the Pegg-Barnett formalism for measured phase operators. With and without using the RWA, we compare the quantum phase fluctuations for coherent and thermal light coupled to the NDPO. In spite of the significant departures (quantitative), the qualitative features of the phase fluctuation parameters for the input thermal light are identical for NDPO with and without RWA. On the other hand, we report some interesting results of input coherent light coupled to the NDPO which are substantially different from their RWA counterpart. In spite of the various quantum optical phenomena in a NDPO, we claim that it is the first effort where the complete analytical approach towards the solutions and hence the quantum phase fluctuations of input radiation fields coupled to it are obtained beyond rotating wave

  7. Electron-Phonon Coupling and Energy Flow in a Simple Metal beyond the Two-Temperature Approximation

    NASA Astrophysics Data System (ADS)

    Waldecker, Lutz; Bertoni, Roman; Ernstorfer, Ralph; Vorberger, Jan

    2016-04-01

    The electron-phonon coupling and the corresponding energy exchange are investigated experimentally and by ab initio theory in nonequilibrium states of the free-electron metal aluminium. The temporal evolution of the atomic mean-squared displacement in laser-excited thin freestanding films is monitored by femtosecond electron diffraction. The electron-phonon coupling strength is obtained for a range of electronic and lattice temperatures from density functional theory molecular dynamics simulations. The electron-phonon coupling parameter extracted from the experimental data in the framework of a two-temperature model (TTM) deviates significantly from the ab initio values. We introduce a nonthermal lattice model (NLM) for describing nonthermal phonon distributions as a sum of thermal distributions of the three phonon branches. The contributions of individual phonon branches to the electron-phonon coupling are considered independently and found to be dominated by longitudinal acoustic phonons. Using all material parameters from first-principles calculations except the phonon-phonon coupling strength, the prediction of the energy transfer from electrons to phonons by the NLM is in excellent agreement with time-resolved diffraction data. Our results suggest that the TTM is insufficient for describing the microscopic energy flow even for simple metals like aluminium and that the determination of the electron-phonon coupling constant from time-resolved experiments by means of the TTM leads to incorrect values. In contrast, the NLM describing transient phonon populations by three parameters appears to be a sufficient model for quantitatively describing electron-lattice equilibration in aluminium. We discuss the general applicability of the NLM and provide a criterion for the suitability of the two-temperature approximation for other metals.

  8. Approximate solution of oil film load-carrying capacity of turbulent journal bearing with couple stress flow

    NASA Astrophysics Data System (ADS)

    Zhang, Yongfang; Wu, Peng; Guo, Bo; Lü, Yanjun; Liu, Fuxi; Yu, Yingtian

    2015-01-01

    The instability of the rotor dynamic system supported by oil journal bearing is encountered frequently, such as the half-speed whirl of the rotor, which is caused by oil film lubricant with nonlinearity. Currently, more attention is paid to the physical characteristics of oil film due to an oil-lubricated journal bearing being the important supporting component of the bearing-rotor systems and its nonlinear nature. In order to analyze the lubrication characteristics of journal bearings efficiently and save computational efforts, an approximate solution of nonlinear oil film forces of a finite length turbulent journal bearing with couple stress flow is proposed based on Sommerfeld and Ocvirk numbers. Reynolds equation in lubrication of a finite length turbulent journal bearing is solved based on multi-parametric principle. Load-carrying capacity of nonlinear oil film is obtained, and the results obtained by different methods are compared. The validation of the proposed method is verified, meanwhile, the relationships of load-carrying capacity versus eccentricity ratio and width-to-diameter ratio under turbulent and couple stress working conditions are analyzed. The numerical results show that both couple stress flow and eccentricity ratio have obvious influence on oil film pressure distribution, and the proposed method approximates the load-carrying capacity of turbulent journal bearings efficiently with various width-to-diameter ratios. This research proposes an approximate solution of oil film load-carrying capacity of turbulent journal bearings with different width-to-diameter ratios, which are suitable for high eccentricity ratios and heavy loads.

  9. Time-averaging approximation in the interaction picture: absorption line shapes for coupled chromophores with application to liquid water.

    PubMed

    Yang, Mino; Skinner, J L

    2011-10-21

    The time-averaging approximation (TAA), originally developed to calculate vibrational line shapes for coupled chromophores using mixed quantum/classical methods, is reformulated. In the original version of the theory, time averaging was performed for the full one-exciton Hamiltonian, while herein the time averaging is performed on the coupling (off-diagonal) Hamiltonian in the interaction picture. As a result, the influence of the dynamic fluctuations of the transition energies is more accurately described. We compare numerical results of the two versions of the TAA with numerically exact results for the vibrational absorption line shape of the OH stretching modes in neat water. It is shown that the TAA in the interaction picture yields theoretical line shapes that are in better agreement with exact results.

  10. Generalized squeezing rotating-wave approximation to the isotropic and anisotropic Rabi model in the ultrastrong-coupling regime

    NASA Astrophysics Data System (ADS)

    Zhang, Yu-Yu

    2016-12-01

    Generalized squeezing rotating-wave approximation (GSRWA) is proposed by employing both the displacement and the squeezing transformations. A solvable Hamiltonian is reformulated in the same form as the ordinary RWA ones. For a qubit coupled to oscillators experiment, a well-defined Schrödinger-cat-like entangled state is given by the displaced-squeezed oscillator state instead of the original displaced state. For the isotropic Rabi case, the mean photon number and the ground-state energy are expressed analytically with additional squeezing terms, exhibiting a substantial improvement of the GSRWA. And the ground-state energy in the anisotropic Rabi model confirms the effectiveness of the GSRWA. Due to the squeezing effect, the GSRWA improves the previous methods only with the displacement transformation in a wide range of coupling strengths even for large atom frequency.

  11. Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

    NASA Astrophysics Data System (ADS)

    Krause, Katharina; Klopper, Wim

    2013-11-01

    Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn-Sham calculation accounting for spin-orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn-Sham calculations.

  12. Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

    SciTech Connect

    Krause, Katharina; Klopper, Wim

    2013-11-21

    Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn–Sham calculation accounting for spin–orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn–Sham calculations.

  13. Cyclic photocleavage of water with the intermediate redox couple Hg/sub 2/O/Hg

    SciTech Connect

    Tennakone, K.; Wickramanayake, S.

    1986-03-27

    It is found that water can be photodecomposed into oxygen and hydrogen by a cyclic two-photosystem process using TiO/sub 2/ as the sensitizer and the redox couple Hg/sub 2/O/Hg as the electron pool linking the two photosystems. At neutral pH an aqueous suspension of TiO/sub 2/ and Hg/sub 2/O photooxidizes water, reducing Hg/sub 2/O to Hg. When the pH of the resulting solution is made strongly alkaline, water is photoreduced, oxidizing Hg back to Hg/sub 2/O. 17 references, 6 figures.

  14. Models of Coupled Flow, Transport and Mineral Precipitation at a Mixing Interface in Intermediate-Scale Experiments

    NASA Astrophysics Data System (ADS)

    Scheibe, T. D.; Tartakovsky, A. M.; Fang, Y.; Redden, G. D.

    2006-12-01

    Subsurface biogeochemical reaction processes that locally modify pore structure (e.g., precipitation, dissolution, biofilm growth and decay) challenge the capabilities of reactive transport simulators. Such processes create a dynamic coupling among fluid flow, solute transport, and reactions that is often dominated by pore-scale geometry and processes whereas predictions are required at much larger scales. Linking models with different scales of resolution, and different representations of physical and chemical systems, can provide insight into these difficult problems. We explore relationships between pore- and continuum-scale models of calcium carbonate precipitation in a porous medium along a mixing interface between two solutes. Intermediate-scale experiments conducted in a quasi-two-dimensional flow cell provide motivation for, and a basis for evaluation of, alternative model conceptualizations. Our pore-scale model uses an explicit representation of two- and three-dimensional pore geometry and a Lagrangian particle method (smoothed particle hydrodynamics or SPH) to simulate coupled flow, transport and mineral precipitation. Our continuum-scale model uses an advanced multicomponent reactive transport simulator with various degrees of grid refinement and multiple alternative parameterizations, both with and without coupling among reaction, flow, and transport processes. We compare results between the two model scales and with our experimental observations.

  15. The Extended Projector Method and the Trotter - Approximation Applied to the Study of Few Level Systems Coupled to Harmonic Oscillators.

    NASA Astrophysics Data System (ADS)

    Vanhimbeeck, Marc

    In this thesis a technique is developed to determine the low-energy eigensolutions of an unspecified few-level system which is coupled both linearly and quadratically to a finite collection of harmonic oscillators. The method is based on the second-order symmetrized Trotter-Suzuki approximation for e^{lambda} ^{H} with H standing for the Hamiltonian of the quantum mechanical system. Taking lambda = -beta (real), we use e ^{beta}^{H} as a projection operator which sorts out the low-energy eigenstates from the decomposition of an initially randomly constructed system-state. Once the eigenstates are found, a second approximation on the time propagator e ^{-itH} is applied in order to determine some relevant time-correlation functions for the systems under study. Next to a general formulation of the theory we also provide a study of some example systems. The coupled two-level system is shown to account phenomenologically for the anomalous isotope shift which was observed in the Raman spectrum of the tunneling Li^+ defect in KCl. Furthermore, we examine the low-energy eigenvalues and Ham-reduction factors for some of the cubic Jahn-Teller (JT) systems. The triplet systems T otimes tau _2 and T otimes epsilon are studied with a linear JT-interaction but for the E otimes epsilon doublet system a quadratic warping is included in the description. The results are in good agreement with the literature and confirm the applicability of the method.

  16. Multiscale Coupling of Monte Carlo Binary-Collision-Approximation Codes with Particle-in-Cells for Plasma-Material Interaction

    NASA Astrophysics Data System (ADS)

    Curreli, Davide; Lindquist, Kyle; Ruzic, David N.

    2013-10-01

    Techniques based on Monte Carlo Binary Collision Approximation (BCA) are widely used for the evaluation of particle interactions with matter, but rarely coupled with a consistent kinetic plasma solver like a Particle-in-Cell. The TRIM code [Eckstein; Biersack and Haggmark, 1980] and its version including dynamic-composition TRIDYN [Moller and Eckstein, 1984] are two popular implementations of BCA, where single-particle projectiles interact with a target of amorphous material according to the classical Carbon-Krypton interaction potential. The effect of surface roughness can be included as well, thanks to the Fractal-TRIM method [Ruzic and Chiu, 1989]. In the present study we couple BCA codes with Particles-in-Cells. The Lagrangian treatment of particle motion usually implemented in PiC codes suggests a natural coupling of PiC's with BCA's, even if a number of caveats has to be taken into account, related to the discrete nature of computational particles, to the difference between the two approaches and most important to the multiple spatial and temporal scales involved. The break down of BCA at low energies (unless the projectiles are channeling through an oriented crystal layer [Hobler and Betz, 2001]) has been supplemented by Yamamura's semi-empirical relations.

  17. Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation

    NASA Astrophysics Data System (ADS)

    König, Carolin; Schlüter, Nicolas; Neugebauer, Johannes

    2013-01-01

    In subsystem time-dependent density functional theory (TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007), 10.1063/1.2713754] localized excitations are used to calculate delocalized excitations in large chromophore aggregates. We have extended this formalism to allow for the Tamm-Dancoff approximation (TDA). The resulting response equations have a form similar to a perturbative configuration interaction singles (CIS) approach. Thus, the inter-subsystem matrix elements in subsystem TDA can, in contrast to the full subsystem-TDDFT case, directly be interpreted as exciton coupling matrix elements. Here, we present the underlying theory of subsystem TDDFT within the TDA as well as first applications. Since for some classes of pigments, such as linear polyenes and carotenoids, TDA has been reported to perform better than full TDDFT, we also report applications of this formalism to exciton couplings in dimers of such pigments and in mixed bacteriochlorophyll-carotenoid systems. The improved description of the exciton couplings can be traced back to a more balanced description of the involved local excitations.

  18. Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model.

    PubMed

    Pabst, Mathias; Köhn, Andreas

    2008-12-07

    An implementation of transition moments between excited states for the approximate coupled-cluster singles and doubles model (CC2) using the resolution of the identity (RI) approximation is reported. The accuracy of the RI approximation is analyzed for a testset of 7 molecules and 76 transitions. The RI error is found to be very small for both transition moments and oscillator strengths. Furthermore, the performance of the CC2 model in comparison with coupled-cluster singles and doubles (CCSD) is studied for 40 transitions of the same testset, yielding deviations of about 12% for the transition moments and 24% for the oscillator strengths. In addition, for 13 transitions of the testset the behavior of the transition moments with respect to seven different basis sets (Dunnings xaug-cc-pVXZ, with x=0,1,2 for X=D,T and x=2 for X=5) is analyzed, showing a strong dependence on the degree of augmentation x and a rather small effect of the cardinal number X. First applications are presented for the triplet-triplet transition moments of benzene and polyacenes (naphthalene to pentacene), showing good agreement with experimental and theoretical results for transitions between single excitation dominated states. Somewhat problematic is the insufficient description of double-excitation dominated states by the CC2 model. As transitions to such states may be strongly allowed, unlike for excitations out of the ground state, important features of transient spectra may be missed. For triplet-triplet excitations the problem is less evident as the lowest doubly excited triplet states are expected at higher energies.

  19. Testing a four-dimensional variational data assimilation method using an improved intermediate coupled model for ENSO analysis and prediction

    NASA Astrophysics Data System (ADS)

    Gao, Chuan; Wu, Xinrong; Zhang, Rong-Hua

    2016-07-01

    A four-dimensional variational (4D-Var) data assimilation method is implemented in an improved intermediate coupled model (ICM) of the tropical Pacific. A twin experiment is designed to evaluate the impact of the 4D-Var data assimilation algorithm on ENSO analysis and prediction based on the ICM. The model error is assumed to arise only from the parameter uncertainty. The "observation" of the SST anomaly, which is sampled from a "truth" model simulation that takes default parameter values and has Gaussian noise added, is directly assimilated into the assimilation model with its parameters set erroneously. Results show that 4D-Var effectively reduces the error of ENSO analysis and therefore improves the prediction skill of ENSO events compared with the non-assimilation case. These results provide a promising way for the ICM to achieve better real-time ENSO prediction.

  20. A study of impact of the geographic dependence of observing system on parameter estimation with an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Wu, Xinrong; Zhang, Shaoqing; Liu, Zhengyu; Rosati, Anthony; Delworth, Thomas L.

    2013-04-01

    Observational information has a strong geographic dependence that may directly influence the quality of parameter estimation in a coupled climate system. Using an intermediate atmosphere-ocean-land coupled model, the impact of geographic dependent observing system on parameter estimation is explored within a "twin" experiment framework. The "observations" produced by a "truth" model are assimilated into an assimilation model in which the most sensitive model parameter has a different geographic structure from the "truth", for retrieving the "truth" geographic structure of the parameter. To examine the influence of data-sparse areas on parameter estimation, the twin experiment is also performed with an observing system in which the observations in some area are removed. Results show that traditional single-valued parameter estimation (SPE) attains a global mean of the "truth", while geographic dependent parameter optimization (GPO) can retrieve the "truth" structure of the parameter and therefore significantly improves estimated states and model predictability. This is especially true when an observing system with data-void areas is applied, where the error of state estimate is reduced by 31 % and the corresponding forecast skill is doubled by GPO compared with SPE.

  1. Intermediate-coupling scheme for many-electron systems of the complexes of the transition-metal ions

    NASA Astrophysics Data System (ADS)

    Basu, S.; Chakravarty, A. S.

    1982-10-01

    The generalized theory of the intermediate-coupling scheme has been developed for the many-electron systems of the second and third series of the transition-metal-ion octahedral complexes. The theory has been developed for the general configuration, kdn (k=3, 4, 5 n=2, ..., 9) but has been presented up to n=5. The transformation matrices for the remaining d10-n(n<5) configurations can be easily found from those of dn(n<5) by using the well-known principle of electron-hole complimentarity. To show the enormous simplicity and great advantage over the strong-field coupling scheme so long used in such cases, the d3 configuration has been treated by this method as an application. At the end some typical magnitudes of the parameters like Dq, ζ, B, and C have been used to find the energy levels and the paramagnetic susceptibility for K2ReCl6. The beauty and importance of this scheme lies in the fact that as one switches off the spin-orbit interaction one gets results identical with those of Tanabe and Sugano, and further, if one also switches off the crystal field but retains only the interelectronic repulsion term one gets the results coinciding with those of Racah in atomic spectroscopy.

  2. Analysis of spin crossover nanochains using parabolic approximation in the framework of atom-phonon coupling model

    NASA Astrophysics Data System (ADS)

    Chiruta, D.; Jureschi, C.-M.; Linares, J.; Nasser, J.; Rotaru, A.

    2015-11-01

    In this paper the atom-phonon coupling model is applied to explain and illustrate the behavior of a linear chain of molecules in the case of spin crossover (SCO) compounds. It is well known that besides the system's cooperativity which influences the hysteretic behavior of SCO complexes, the size of the system also plays a determinant role. The system's properties are analyzed using a parabolic algorithm as a new method proposed herein for the first time in order to take into account the phonon contribution. Based on exact calculations, this method is closer to the reality and more efficient than the mean-field approximation (MFA). In particular, both the parabolic algorithm and the dynamic-matrix method are tested and compared and it is shown from the analysis of the system's behavior that large size can be handled without generating all the system states. We also analyzed the role of degeneracy, and the thermal variation of both the entropy and heat capacity in the ferromagnetic-like coupling case.

  3. Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

    SciTech Connect

    Green, Timothy F. G. Yates, Jonathan R.

    2014-06-21

    We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing the heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, {sup 1}J(P-Ag) and {sup 2}J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.

  4. Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation.

    PubMed

    Green, Timothy F G; Yates, Jonathan R

    2014-06-21

    We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing the heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, (1)J(P-Ag) and (2)J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.

  5. Control-volume distributed multi-point flux approximation coupled with a lower-dimensional fracture model

    NASA Astrophysics Data System (ADS)

    Ahmed, R.; Edwards, M. G.; Lamine, S.; Huisman, B. A. H.; Pal, M.

    2015-03-01

    A cell-centered control-volume distributed multi-point flux approximation (CVD-MPFA) finite-volume formulation is presented for discrete fracture-matrix simulations. The grid is aligned with the fractures and barriers which are then modeled as lower-dimensional interfaces located between the matrix cells in the physical domain. The nD pressure equation is solved in the matrix domain coupled with an (n - 1)D pressure equation solved in the fractures. The CVD-MPFA formulation naturally handles fractures with anisotropic permeabilities on unstructured grids. Matrix-fracture fluxes are expressed in terms of matrix and fracture pressures, and must be added to the lower-dimensional flow equation (called the transfer function). An additional transmission condition is used between matrix cells adjacent to low permeable fractures to link the velocity and pressure jump across the fractures. Numerical tests serve to assess the convergence and accuracy of the lower-dimensional fracture model for highly anisotropic fractures having different apertures and permeability tensors. A transport equation for tracer flow is coupled via the Darcy flux for single and intersecting fractures. The lower-dimensional approach for intersecting fractures avoids the more restrictive CFL condition corresponding to the equi-dimensional approximation with explicit time discretization. Lower-dimensional fracture model results are compared with hybrid-grid and equi-dimensional model results. Fractures and barriers are efficiently modeled by lower-dimensional interfaces which yield comparable results to those of the equi-dimensional model. Highly conductive fractures are modeled as lower-dimensional entities without the use of locally refined grids that are required by the equi-dimensional model, while pressure continuity across fractures is built into the model, without depending on the extra degrees of freedom which must be added locally by the hybrid-grid method. The lower-dimensional fracture

  6. Enzymatic synthesis of an ezetimibe intermediate using carbonyl reductase coupled with glucose dehydrogenase in an aqueous-organic solvent system.

    PubMed

    Liu, Zhi-Qiang; Dong, Si-Chuan; Yin, Huan-Huan; Xue, Ya-Ping; Tang, Xiao-Ling; Zhang, Xiao-Jian; He, Jun-Yao; Zheng, Yu-Guo

    2017-04-01

    (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one ((S)-ET-5) is an important chiral intermediate in the synthesis of chiral side chain of ezetimibe. Recombinant Escherichia coli expressing carbonyl reductase (CBR) was successfully constructed in this study. The total E. coli biomass and the specific activity of recombinant CBR in 5L fermenter culture were 10.9gDCWL(-1) and 14900.3Ug(-1)DCW, respectively. The dual-enzyme coupled biocatalytic process in an aqueous-organic biphasic solvent system was first constructed using p-xylene as the optimal organic phase under optimized reaction conditions, and 150gL(-1) (4S)-3-[5-(4-fluorophenyl)-1,5-dioxophentyl]-4-phenyl-1,3-oxazolidin-2-one (ET-4) was successfully converted to (S)-ET-5 with a conversion of 99.1% and diastereomeric excess of 99% after 24-h, which are the highest values reported to date for the production of (S)-ET-5.

  7. Direct observation of nonlinear coupling in wave turbulence at the surface of water and relevance of approximate resonances

    NASA Astrophysics Data System (ADS)

    Aubourg, Quentin; Mordant, Nicolas

    2016-04-01

    energy cascade is clearly observed consistently with previous measurements. A large amount of data permits us to use higher order statistical tools to investigate directly the resonant interactions. We observe a strong presence of triadic interactions in our system, confirming the foundations of the weak wave turbulence theory. A significant part of these interactions are non-local and enable coupling between capillary and gravity waves. We also emphasize the role of approximate resonances that are made possible by the nonlinear spectral widening. The quasi-resonances increase significantly the number of wave interactions and in particular open the possibility of observing 3-wave coupling among gravity waves although 3-wave exact resonances are prohibited. These effects are being currently investigated in a larger size experiment using a 13m in diameter wave flume. Our observation raise the question of the importance of these approximate resonances of gravity waves in energy transfers both in the theory and in the ocean.

  8. Role of subsurface entrainment temperature (Te) in the onset of El Niño events, as represented in an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Zhang, Rong-Hua; Gao, Chuan

    2016-03-01

    An improved intermediate coupled model (ICM) is described for use in ENSO-related modeling in the tropical Pacific, with ten baroclinic modes included in the vertical and horizonatally varying stratification taken into account. One crucial component of the model is the way in which the subsurface entrainment temperature in the surface mixed layer (Te) is explicitly used to determine the sea surface temperature (SST) variability. An optimized procedure is developed to depict Te using inverse modeling from an SST anomaly equation and its empirical relationship with the sea surface pressure variability. The coupled system realistically produces interannual variability associated with ENSO cycles, with a dominant 4-year oscillation. The onset and development of El Niño events from this ICM are examined in view of the well-known delayed oscillator paradigm; an example is given for the evolution of La Niña conditions in model year 2 to El Niño conditions in year 4. Right after a La Niña event (e.g., in year 2), there is a clear signature of reflections at the western boundary in early year 2, with related equatorial signals propagating eastward along the equator into the eastern basin in middle year 2. However, these reflected signals on the equator do not directly lead to an onset of an El Niño event at that time. Instead, approximately 1-year delay, a major El Niño event is seen to develop in the following year (late year 3), at a time when there is no reflected signal explicitly from the western boundary, indicating that the origin of the El Niño event cannot be directly ascribed to the reflection processes. Instead, Kelvin waves in the ocean that actually triggers the El Niño event in early year 3 are generated by interior wind anomalies near the date line that are associated with the first appearance of warm SST anomalies off the equator. Persisted Te anomalies off the equator in the western tropical Pacific initiate the warm SST anomaly near the date line

  9. Growth Kinetics and Microstructure Evolution of Intermediate Phases in MoSi2-Si3N4-WSi2/Mo Diffusion Couples

    NASA Astrophysics Data System (ADS)

    Zhang, Houan; Huang, Yu; Lin, Jia; Chen, Ying; Gu, Siyong

    2016-12-01

    The growth kinetics and silicon diffusion coefficients of intermediate silicide phases in MoSi2-3.5 vol.% Si3N4-5.0 vol.% WSi2/Mo diffusion couple prepared by spark plasma sintering were investigated in temperatures ranging from 1200 to 1500 °C. The intermediate silicide phases were characterized by x-ray diffraction. The microstructures and components of the MoSi2-Si3N4-WSi2/Mo composites were investigated using scanning electron microscope with energy-dispersive spectroscopy. A special microstructure with MoSi2 core surrounded by a thin layer of (Mo,W)Si2 ring was found in the MoSi2-Si3N4-WSi2 composites. The intermediate layers of Mo5Si3 and (Mo,W)5Si3 in the MoSi2-Si3N4-WSi2/Mo diffusion couples were formed at different diffusion stages, which grew parabolically. Activation energy of the growth of intermediate layers in MoSi2-3.5 vol.% Si3N4-5.0 vol.% WSi2/Mo diffusion couple was calculated to be 316 ± 23 kJ/mol. Besides, the hindering effect of WSi2 addition on the growth of intermediate layers was illustrated by comparing the silicon diffusion coefficients in MoSi2-3.5 vol.% Si3N4-5.0 vol.% WSi2/Mo and MoSi2-3.5 vol.% Si3N4/Mo diffusion couples. MoSi2-3.5 vol.% Si3N4-5.0 vol.% WSi2 coating on Mo substrate exhibited a better high-temperature oxidation resistance in air than that of MoSi2-3.5 vol.% Si3N4 coating.

  10. Growth Kinetics and Microstructure Evolution of Intermediate Phases in MoSi2-Si3N4-WSi2/Mo Diffusion Couples

    NASA Astrophysics Data System (ADS)

    Zhang, Houan; Huang, Yu; Lin, Jia; Chen, Ying; Gu, Siyong

    2017-02-01

    The growth kinetics and silicon diffusion coefficients of intermediate silicide phases in MoSi2-3.5 vol.% Si3N4-5.0 vol.% WSi2/Mo diffusion couple prepared by spark plasma sintering were investigated in temperatures ranging from 1200 to 1500 °C. The intermediate silicide phases were characterized by x-ray diffraction. The microstructures and components of the MoSi2-Si3N4-WSi2/Mo composites were investigated using scanning electron microscope with energy-dispersive spectroscopy. A special microstructure with MoSi2 core surrounded by a thin layer of (Mo,W)Si2 ring was found in the MoSi2-Si3N4-WSi2 composites. The intermediate layers of Mo5Si3 and (Mo,W)5Si3 in the MoSi2-Si3N4-WSi2/Mo diffusion couples were formed at different diffusion stages, which grew parabolically. Activation energy of the growth of intermediate layers in MoSi2-3.5 vol.% Si3N4-5.0 vol.% WSi2/Mo diffusion couple was calculated to be 316 ± 23 kJ/mol. Besides, the hindering effect of WSi2 addition on the growth of intermediate layers was illustrated by comparing the silicon diffusion coefficients in MoSi2-3.5 vol.% Si3N4-5.0 vol.% WSi2/Mo and MoSi2-3.5 vol.% Si3N4/Mo diffusion couples. MoSi2-3.5 vol.% Si3N4-5.0 vol.% WSi2 coating on Mo substrate exhibited a better high-temperature oxidation resistance in air than that of MoSi2-3.5 vol.% Si3N4 coating.

  11. Time-averaging approximation in the interaction picture: Anisotropy of vibrational pump-probe experiments for coupled chromophores with application to liquid water

    NASA Astrophysics Data System (ADS)

    Yang, Mino

    2012-10-01

    A time-averaging approximation method developed to efficiently calculate the short-time dynamics of coupled vibrational chromophores using mixed quantum/classical theories is extended in order to be applicable to the study of vibrational dynamics at longer time scales. A quantum mechanical time propagator for long times is decomposed into the product of short-time propagators, and a time-averaging approximation is then applied to each of the latter. Using the extended time-averaging approximation, we calculate the anisotropy decay of the data obtained from impulsive vibrational pump-probe experiments on the OH stretching modes of water, which is in excellent agreement with numerically exact results.

  12. Two coupled particle-finite volume methods using Delaunay-Voronoie meshes for the approximation of Vlasov-Poisson and Vlasov-Maxwell equations

    SciTech Connect

    Hermeline, F. )

    1993-05-01

    This paper deals with the approximation of Vlasov-Poisson and Vlasov-Maxwell equations. We present two coupled particle-finite volume methods which use the properties of Delaunay-Voronoi meshes. These methods are applied to benchmark calculations and engineering problems such as simulation of electron injector devices. 42 refs., 13 figs.

  13. Coupled radiative transfer equation and diffusion approximation model for photon migration in turbid medium with low-scattering and non-scattering regions.

    PubMed

    Tarvainen, Tanja; Vauhkonen, Marko; Kolehmainen, Ville; Arridge, Simon R; Kaipio, Jari P

    2005-10-21

    In this paper, a coupled radiative transfer equation and diffusion approximation model is extended for light propagation in turbid medium with low-scattering and non-scattering regions. The light propagation is modelled with the radiative transfer equation in sub-domains in which the assumptions of the diffusion approximation are not valid. The diffusion approximation is used elsewhere in the domain. The two equations are coupled through their boundary conditions and they are solved simultaneously using the finite element method. The streamline diffusion modification is used to avoid the ray-effect problem in the finite element solution of the radiative transfer equation. The proposed method is tested with simulations. The results of the coupled model are compared with the finite element solutions of the radiative transfer equation and the diffusion approximation and with results of Monte Carlo simulation. The results show that the coupled model can be used to describe photon migration in turbid medium with low-scattering and non-scattering regions more accurately than the conventional diffusion model.

  14. A trans-Hyponitrite Intermediate in the Reductive Coupling and Deoxygenation of Nitric Oxide by a Tricopper-Lewis Acid Complex.

    PubMed

    Lionetti, Davide; de Ruiter, Graham; Agapie, Theodor

    2016-04-20

    The reduction of nitric oxide (NO) to nitrous oxide (N2O) is a process relevant to biological chemistry as well as to the abatement of certain environmental pollutants. One of the proposed key intermediates in NO reduction is hyponitrite (N2O2(2-)), the product of reductive coupling of two NO molecules. We report the reductive coupling of NO by an yttrium-tricopper complex generating a trans-hyponitrite moiety supported by two μ-O-bimetallic (Y,Cu) cores, a previously unreported coordination mode. Reaction of the hyponitrite species with Brønsted acids leads to the generation of N2O, demonstrating the viability of the hyponitrite complex as an intermediate in NO reduction to N2O. The additional reducing equivalents stored in each tricopper unit are employed in a subsequent step for N2O reduction to N2, for an overall (partial) conversion of NO to N2. The combination of Lewis acid and multiple redox active metals facilitates this four electron conversion via an isolable hyponitrite intermediate.

  15. Finite-Perturbation Intermediate - Neglect - of - Differential - Overlap Molecular Orbital Calculations of Nuclear Magnetic Resonance Spin-Spin Coupling Constants for Polycyclic Aromatic Hydrocarbons and Aromatic Nitrogen Heterocyclics

    NASA Astrophysics Data System (ADS)

    Long, Sheila Ann Thibeault

    The H-H, C-H, and C-C spin-spin coupling constants were calculated by the finite-perturbation, intermediate -neglect-of-differential-overlap method using the Fermi contact interaction for benzene, naphthalene, biphenyl, anthracene, phenanthrene, and pyrene. The calculations were made using both the actual and the average molecular geometries. For all six of these molecules, the agreements between the calculated and the experimental coupling constants were comparable to those previously reported for other, predominantly smaller, molecules. The actual molecular geometries always gave the correct relative order of values for the H-H coupling constants, whereas the average molecular geometries did not always do so. The magnitudes, but not the signs, of the calculated coupling constants were sensitive to small changes in molecular geometry. The results were the best (next best) for the H-H (C-H) coupling constants. In addition the H-H, C-H, N-H, C-C, and N-C spin -spin coupling constants were calculated in a similar manner for pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, quinoline, quinoxaline, phthalazine, benzo g quinoxaline, and benzo b phenazine. The agreements between the theoretical and the experimental values were comparable to those for the polycyclic aromatic hydrocarbons.

  16. Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.

    PubMed

    Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian

    2016-09-28

    We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.

  17. Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations

    NASA Astrophysics Data System (ADS)

    Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian

    2016-09-01

    We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.

  18. Non-Hermitian wave packet approximation for coupled two-level systems in weak and intense fields.

    PubMed

    Puthumpally-Joseph, Raiju; Sukharev, Maxim; Charron, Eric

    2016-04-21

    We introduce a non-Hermitian Schrödinger-type approximation of optical Bloch equations for two-level systems. This approximation provides a complete and accurate description of the coherence and decoherence dynamics in both weak and strong laser fields at the cost of losing accuracy in the description of populations. In this approach, it is sufficient to propagate the wave function of the quantum system instead of the density matrix, providing that relaxation and dephasing are taken into account via automatically adjusted time-dependent gain and decay rates. The developed formalism is applied to the problem of scattering and absorption of electromagnetic radiation by a thin layer comprised of interacting two-level emitters.

  19. Approximate scheme by the coupled-wave theory to efficiently analyze the influences of moiré phenomena in liquid-crystal devices.

    PubMed

    Ho, I-Lin; Wang, Tsang-Chi; Chang, Yia-Chung; Li, Wang-Yang

    2012-08-20

    This work studies an approximate scheme by coupled-wave theory to analyze quickly the large-scale moiré phenomena as seen in common liquid-crystal devices. The moiré phenomena are considered to be caused by two periodic structures (with lattice vectors γ[combininb arrow](1) and γ[combininb arrow](2) and show an interference pattern spanning over a length γ(m)=|γ[combininb arrow](1)|·|γ[combininb arrow](2)|/|γ[combininb arrow](1)-γ[combininb arrow](2)| (with γ[combininb arrow](1)=/~γ[combininb arrow](2)). With the coupled-wave theory, the complete analysis of the moiré optics includes at least 2γ(m)/λ (λ: wavelength in vacuum) Fourier components and presents an ineffective computation. This work applies a cos(τ) type approximation for the openings of unpatterned liquid-crystal pixels, and considers the first-order coupling between the Fourier components of pixels and other (periodic) optical structures. We hence arrive at an effective evaluation, including 4τ|γ[combininb arrow](1)|/λ (or 4τ|γ[combininb arrow](2)|/λ) Fourier components, and are able to go back to a complete analysis when considering higher-order couplings at an appropriate τ integer value.

  20. On-site approximation for spin orbit coupling in linear combination of atomic orbitals density functional methods

    NASA Astrophysics Data System (ADS)

    Fernández-Seivane, L.; Oliveira, M. A.; Sanvito, S.; Ferrer, J.

    2006-08-01

    We propose a computational method that drastically simplifies the inclusion of the spin-orbit interaction in density functional theory when implemented over localized basis sets. Our method is based on a well-known procedure for obtaining pseudopotentials from atomic relativistic ab initio calculations and on an on-site approximation for the spin-orbit matrix elements. We have implemented the technique in the SIESTA (Soler J M et al 2002 J. Phys.: Condens. Matter 14 2745-79) code, and show that it provides accurate results for the overall band-structure and splittings of group IV and III-IV semiconductors as well as for 5d metals.

  1. Possible intermediates of Cu(phen)-catalyzed C-O cross-coupling of phenol with an aryl bromide by in situ ESI-MS and EPR studies.

    PubMed

    Chen, Hong-Jie; Hsu, I-Jui; Tseng, Mei-Chun; Shyu, Shin-Guang

    2014-08-07

    The C-O coupling reaction between 2,4-dimethylphenol and 4-bromotoluene catalyzed by the CuI/K2CO3/phen system can be inhibited by the radical scavenger cumene. Complexes [Cu(i)(phen)(1-(2,4-dimethylphenoxy)-4-methylbenzene)](+) (denoted as A), {H[Cu(i)(phen)(2,4-dimethylphenoxy)]}(+) and [Cu(i)(2,4-dimethylphenoxy)2](-) (denoted as B) were observed by in situ electrospray ionization mass spectrometry (ESI-MS) analysis of the copper(i)-catalyzed C-O coupling reaction under the catalytic reaction conditions indicating that they could be intermediates in the reaction. The in situ EPR study of the reaction solution detected the Cu(ii) species with a fitted g value of 2.188. A catalytic cycle with a single electron transfer (SET) step was proposed based on these observations.

  2. Electron-impact excitation of Fe{sup 2+}: A comparison of intermediate coupling frame transformation, Breit-Pauli and Dirac R-matrix calculations

    SciTech Connect

    Badnell, N. R.; Ballance, C. P.

    2014-04-20

    Modeling the spectral emission of low-charge iron group ions enables the diagnostic determination of the local physical conditions of many cool plasma environments such as those found in H II regions, planetary nebulae, active galactic nuclei, etc. Electron-impact excitation drives the population of the emitting levels and, hence, their emissivities. By carrying-out Breit-Pauli and intermediate coupling frame transformation (ICFT) R-matrix calculations for the electron-impact excitation of Fe{sup 2+}, which both use the exact same atomic structure and the same close-coupling expansion, we demonstrate the validity of the application of the powerful ICFT method to low-charge iron group ions. This is in contradiction to the finding of Bautista et al., who carried-out ICFT and Dirac R-matrix calculations for the same ion. We discuss possible reasons.

  3. Aryl-copper(III)-acetylides as key intermediates in Csp2-Csp model couplings under mild conditions.

    PubMed

    Rovira, Mireia; Font, Marc; Acuña-Parés, Ferran; Parella, Teodor; Luis, Josep M; Lloret-Fillol, Julio; Ribas, Xavi

    2014-08-04

    The mechanism of copper-mediated Sonogashira couplings (so-called Stephens-Castro and Miura couplings) is not well understood and lacks clear comprehension. In this work, the reactivity of a well-defined aryl-Cu(III) species (1ClO4) with p-R-phenylacetylenes (R = NO2, CF3, H) is reported and it is found that facile reductive elimination from a putative aryl-Cu(III)-acetylide species occurs at room temperature to afford the Caryl-Csp coupling species (IR), which in turn undergo an intramolecular reorganisation to afford final heterocyclic products containing 2H-isoindole (P NO2, P CF3, PHa) or 1,2-dihydroisoquinoline (PHb) substructures. Density Functional Theory (DFT) studies support the postulated reductive elimination pathway that leads to the formation of C sp2-Csp bonds and provide the clue to understand the divergent intramolecular reorganisation when p-H-phenylacetylene is used. Mechanistic insights and the very mild experimental conditions to effect Caryl-Csp coupling in these model systems provide important insights for developing milder copper-catalysed Caryl-Csp coupling reactions with standard substrates in the future. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Synthesis of Naphthalenes through Three-Component Coupling of Alkynes, Fischer Carbene Complexes, and Benzaldehyde Hydrazones via Isoindole Intermediates

    PubMed Central

    Duan, Shaofeng; Sinha-Mahapatra, Dilip K.; Herndon, James W.

    2008-01-01

    The synthesis of naphthalene derivatives through three-component coupling of 2-alkynylbenzaldehyde hydrazones with carbene complexes and electron-deficient alkynes has been examined. The reaction involves formation of an isoindole derivative, followed by intramolecular Diels–Alder reaction, followed by nitrene extrusion. The reaction was highly regioselective using unsymmetrical alkynes. PMID:18351767

  5. Reactions of brominated naphthalene diimide with bis(tributylstannyl)acetylene: a simple approach for conjugated polymers and versatile coupling intermediates.

    PubMed

    Alvey, Paul M; Iverson, Brent L

    2012-06-01

    A new synthetic approach to 1,4,5,8-naphthalenetetracarboxylic diimide (NDI) containing materials and conjugates is described. A simple one-step Stille coupling procedure is used to create either novel alkyne-linked NDI polymers or a new stannylated diyne synthetic building block that provides a flexible approach to new NDI conjugates and polymers.

  6. Review of rigorous coupled-wave analysis and of homogeneous effective medium approximations for high spatial-frequency surface-relief gratings

    NASA Technical Reports Server (NTRS)

    Glytsis, Elias N.; Brundrett, David L.; Gaylord, Thomas K.

    1993-01-01

    A review of the rigorous coupled-wave analysis as applied to the diffraction of electro-magnetic waves by gratings is presented. The analysis is valid for any polarization, angle of incidence, and conical diffraction. Cascaded and/or multiplexed gratings as well as material anisotropy can be incorporated under the same formalism. Small period rectangular groove gratings can also be modeled using approximately equivalent uniaxial homogeneous layers (effective media). The ordinary and extraordinary refractive indices of these layers depend on the gratings filling factor, the refractive indices of the substrate and superstrate, and the ratio of the freespace wavelength to grating period. Comparisons of the homogeneous effective medium approximations with the rigorous coupled-wave analysis are presented. Antireflection designs (single-layer or multilayer) using the effective medium models are presented and compared. These ultra-short period antireflection gratings can also be used to produce soft x-rays. Comparisons of the rigorous coupled-wave analysis with experimental results on soft x-ray generation by gratings are also included.

  7. Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

    NASA Astrophysics Data System (ADS)

    Olsen, Thomas

    2017-09-01

    The random phase approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are bound to fail. This immediately poses the question of whether the RPA is also able to capture the correct physics of strongly correlated solids such as Mott insulators. Due to strong electron localization, magnetic interactions in such systems are dominated by superexchange, which in the simplest picture can be regarded as the analog of static correlation for molecules. In this paper, we investigate the performance of the RPA for evaluating both superexchange and direct exchange interactions in the magnetic solids NiO, MnO, Na3Cu2SbO6,Sr2CuO3,Sr2CuTeO6 , and a monolayer of CrI3, which were chosen to represent a broad variety of magnetic interactions. It is found that the RPA can accurately correct the large errors introduced by Hartree-Fock, independent of the input orbitals used for the perturbative expansion. However, in most cases, accuracies similar to RPA can be obtained with DFT+U, which is significantly simpler from a computational point of view.

  8. The rate parameters for coupled vibration-dissociation in a generalized SSH approximation. [Schwarz, Slawsky, and Herzfeld

    NASA Technical Reports Server (NTRS)

    Sharma, Surendra P.; Huo, Winifred M.; Park, Chul

    1988-01-01

    A theoretical study of vibrational excitations and dissociations of nitrogen undergoing a nonequilibrium relaxation process upon heating and cooling is reported. The rate coefficients for collisional induced vibrational transitions and transitions from a bound vibrational state into a dissociative state have been calculated using an extension of the theory originally proposed by Schwarz (SSH) et al. (1952). High-lying vibrational states and dissociative states were explicitly included but rotational energy transfer was neglected. The transition probabilities calculated from the SSH theory were fed into the master equation, which was integrated numerically to determine the population distribution of the vibrational states as well as bulk thermodynamic properties. The results show that: (1) the transition rates have a minimum near the middle of the bound vibrational levels, causing a bottleneck in the vibrational relaxation and dissociation rates; (2) high vibrational states are always in equilibrium with the dissociative state; (3) for the heating case, only the low vibrational states relax according to the Landau-Teller theory; (4) for the cooling case, vibrational relaxation cannot be described by a rate equation; (5) Park's (1985, 1988) two-temperature model is approximately valid; and (6) the average vibrational energy removed in dissociation is about 30 percent of the dissociation energy.

  9. The rate parameters for coupled vibration-dissociation in a generalized SSH approximation. [Schwarz, Slawsky, and Herzfeld

    NASA Technical Reports Server (NTRS)

    Sharma, Surendra P.; Huo, Winifred M.; Park, Chul

    1988-01-01

    A theoretical study of vibrational excitations and dissociations of nitrogen undergoing a nonequilibrium relaxation process upon heating and cooling is reported. The rate coefficients for collisional induced vibrational transitions and transitions from a bound vibrational state into a dissociative state have been calculated using an extension of the theory originally proposed by Schwarz (SSH) et al. (1952). High-lying vibrational states and dissociative states were explicitly included but rotational energy transfer was neglected. The transition probabilities calculated from the SSH theory were fed into the master equation, which was integrated numerically to determine the population distribution of the vibrational states as well as bulk thermodynamic properties. The results show that: (1) the transition rates have a minimum near the middle of the bound vibrational levels, causing a bottleneck in the vibrational relaxation and dissociation rates; (2) high vibrational states are always in equilibrium with the dissociative state; (3) for the heating case, only the low vibrational states relax according to the Landau-Teller theory; (4) for the cooling case, vibrational relaxation cannot be described by a rate equation; (5) Park's (1985, 1988) two-temperature model is approximately valid; and (6) the average vibrational energy removed in dissociation is about 30 percent of the dissociation energy.

  10. Possibility of an unequivocal test of different models of the equation of state of aluminum in the coupling regime Gamma approximately 1-50.

    PubMed

    Perrot, François; Dharma-wardana, M W C; Benage, John

    2002-04-01

    The equation of state (EOS) in regimes of density (rho) and temperature (T) which are inaccessible to experiment has to be determined using theories which may themselves be out of their range of validity. Even for Al, the EOS in the region 0.1coupling parameter Gamma ranges from 1- approximately 50, is not unknown. We present results for the EOS using the Thomas-Fermi model (TF), the quotidian equation of state, the Sesame tabulation, and using the density-functional neutral-pseudoatom (NPA) model which is a first-principles theory applicable at strong coupling. It is found that the NPA predictions are very different from the other models, and experiments could provide an unequivocal test of the validity of the different EOS models. We report theoretical results for the Hugoniot, and the electrical conductivity in the regime of interest.

  11. Wave spectra of a strongly coupled magnetized one-component plasma: quasilocalized charge approximation versus harmonic lattice theory and molecular dynamics.

    PubMed

    Ott, T; Baiko, D A; Kählert, H; Bonitz, M

    2013-04-01

    Two different approaches to the calculation of the wave spectra of magnetized strongly coupled liquid one-component plasmas are analzyed: the semianalytical quasilocalized charge approximation (QLCA) and the angle-averaged harmonic lattice (AAHL) theory. Both theories are benchmarked against the numerical evidence obtained from molecular dynamics simulations. It is found that not too far from the melting transition (Γ≳100), the AAHL theory is superior to the QLCA, while further away from the transition, the QLCA performs comparably to or better than the AAHL theory.

  12. Three-dimensional control-volume distributed multi-point flux approximation coupled with a lower-dimensional surface fracture model

    NASA Astrophysics Data System (ADS)

    Ahmed, Raheel; Edwards, Michael G.; Lamine, Sadok; Huisman, Bastiaan A. H.; Pal, Mayur

    2015-12-01

    A novel cell-centred control-volume distributed multi-point flux approximation (CVD-MPFA) finite-volume formulation is presented for discrete fracture-matrix simulations on unstructured grids in three-dimensions (3D). The grid is aligned with fractures and barriers which are then modelled as lower-dimensional surface interfaces located between the matrix cells in the physical domain. The three-dimensional pressure equation is solved in the matrix domain coupled with a two-dimensional (2D) surface pressure equation solved over fracture networks via a novel surface CVD-MPFA formulation. The CVD-MPFA formulation naturally handles fractures with anisotropic permeabilities on unstructured grids. Matrix-fracture fluxes are expressed in terms of matrix and fracture pressures and define the transfer function, which is added to the lower-dimensional flow equation and couples the three-dimensional and surface systems. An additional transmission condition is used between matrix cells adjacent to low permeable fractures to couple the velocity and pressure jump across the fractures. Convergence and accuracy of the lower-dimensional fracture model is assessed for highly anisotropic fractures having a range of apertures and permeability tensors. A transport equation for tracer flow is coupled via the Darcy flux for single and intersecting fractures. The lower-dimensional approximation for intersecting fractures avoids the more restrictive CFL condition corresponding to the equi-dimensional approximation with explicit time discretisation. Lower-dimensional fracture model results are compared with equi-dimensional model results. Fractures and barriers are efficiently modelled by lower-dimensional interfaces which yield comparable results to those of the equi-dimensional model. Pressure continuity is built into the model across highly conductive fractures, leading to reduced local degrees of freedom in the CVD-MPFA approximation. The formulation is applied to geologically complex

  13. Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only

    NASA Astrophysics Data System (ADS)

    Baeck, Kyoung Koo; An, Heesun

    2017-02-01

    A very simple equation, Fij A p p=[(∂2(Via-Vja ) /∂Q2 ) /(Via-Vja ) ] 1 /2/2 , giving a reliable magnitude of non-adiabatic coupling terms (NACTs, Fij's) based on adiabatic potential energies only (Via and Vja) was discovered, and its reliability was tested for several prototypes of same-symmetry interstate crossings in LiF, C2, NH3Cl, and C6H5SH molecules. Our theoretical derivation starts from the analysis of the relationship between the Lorentzian dependence of NACTs along a diabatization coordinate and the well-established linear vibronic coupling scheme. This analysis results in a very simple equation, α =2 κ /Δc , enabling the evaluation of the Lorentz function α parameter in terms of the coupling constant κ and the energy gap Δc (Δc=|Via-Vja| Q c ) between adiabatic states at the crossing point QC. Subsequently, it was shown that QC corresponds to the point where Fij A p p exhibit maximum values if we set the coupling parameter as κ =[(Via-Vja ) ṡ(∂2(Via-Vja ) /∂Q2 ) ] Qc1 /2 /2 . Finally, we conjectured that this relation could give reasonable values of NACTs not only at the crossing point but also at other geometries near QC. In this final approximation, the pre-defined crossing point QC is not required. The results of our test demonstrate that the approximation works much better than initially expected. The present new method does not depend on the selection of an ab initio method for adiabatic electronic states but is currently limited to local non-adiabatic regions where only two electronic states are dominantly involved within a nuclear degree of freedom.

  14. Approximate forms of the pair-density-functional kinetic energy on the basis of a rigorous expression with coupling-constant integration

    NASA Astrophysics Data System (ADS)

    Higuchi, Katsuhiko; Higuchi, Masahiko

    2014-12-01

    We propose approximate kinetic energy (KE) functionals of the pair-density (PD)-functional theory on the basis of the rigorous expression with the coupling-constant integration (RECCI) that has been recently derived [Phys. Rev. A 85, 062508 (2012), 10.1103/PhysRevA.85.062508]. These approximate functionals consist of the noninteracting KE and correlation energy terms. It is found that the Thomas-Fermi-Weizsäcker functional is shown to be better as the noninteracting KE term than the Thomas-Fermi and Gaussian model functionals. It is also shown that the correlation energy term is also indispensable for the reduction of the KE error, i.e., reductions of both inappropriateness of the approximate functional and error of the resultant PD. Concerning the correlation energy term, we further propose an approximate functional in addition to using the existing familiar functionals. This functional satisfies the scaling property of the KE functional, and yields a reasonable PD in a sense that the KE, electron-electron interaction, and potentials energies tend to be improved with satisfying the virial theorem. The present results not only suggest the usefulness of the RECCI but also provide the guideline for the further improvement of the RECCI-based KE functional.

  15. Modelling photochemical pollutants in a deep urban street canyon: Application of a coupled two-box model approximation

    NASA Astrophysics Data System (ADS)

    Zhong, Jian; Cai, Xiao-Ming; Bloss, William James

    2016-10-01

    Air pollution associated with road transport is a major environmental issue in urban areas. Buildings in urban areas are the artificial obstacles to atmospheric flow and cause reduced ventilation for street canyons. For a deep street canyon, there is evidence of the formation of multiple segregated vortices, which generate flow regimes such that pollutants exhibit a significant contrast between these vortices. This results in poor air ventilation conditions at pedestrian level, thereby leading to elevated pollutant levels and potential breaches of air quality limits. The hypothesis of a well-mixed deep street canyon in the practical one-box model approach is shown to be inappropriate. This study implements a simplified simulation of the canyon volume: a coupled two-box model with a reduced chemical scheme to represent the key photochemical processes with timescales similar to and smaller than the turbulent mixing timescale. The two-box model captures the significant pollutant contrast between the lower and upper parts of a deep street canyon, particularly for NO2. Core important parameters (i.e. heterogeneity coefficient, exchange velocity and box height ratio) in the two-box model approach were investigated through sensitivity tests. The two-box model results identify the emission regimes and the meteorological conditions under which NO2 in the lower canyon (i.e. the region of interest for the assessment of human health effects) is in breach of air quality standards. Higher NO2 levels were observed for the cases with higher heterogeneity coefficients (the two boxes are more segregated), with lower exchange velocities (worse ventilation conditions), or with smaller box height ratios (reduced dilution possibly due to secondary smaller eddies in the lower canyon). The performance of a one-box model using the same chemical scheme is also evaluated against the two-box model. The one-box model was found to systematically underestimate NO2 levels compared with those in

  16. Approximate relativistic coupled-cluster calculations on heavy alkali-metal diatomics: Application to the spin-orbit-coupled A1Σ+ and b3Π states of RbCs and Cs2

    NASA Astrophysics Data System (ADS)

    Zaitsevskii, A.; Mosyagin, N. S.; Stolyarov, A. V.; Eliav, E.

    2017-08-01

    A simple approximate version of the Fock-space relativistic coupled-cluster method is developed and applied for modeling the spin-orbit-coupling effect in the A1Σ(u) + and b3Π(u ) states of the heavy alkali diatomics RbCs and Cs2. Numerical stability in a wide range of molecular geometries is achieved at the cost of a very moderate loss of accuracy for low-lying states and negligibly small deviations of the computational scheme from strict size consistency. The adiabatic potential energy curves computed for the (2 ,3 ) 0+ (RbCs) and (1 ,2 ) 0u+ (Cs2) states are converted into "quasidiabatic" potentials and effective spin-orbit-coupling functions via projection of the scalar relativistic states onto the subsets of fully relativistic states. A detailed comparison of the present ab initio results with their experimental and preceding theoretical counterparts is performed.

  17. Chirped-Pulse Fourier Transform Microwave Spectroscopy Coupled with a Flash Pyrolysis Microreactor: Structural Determination of the Reactive Intermediate Cyclopentadienone.

    PubMed

    Kidwell, Nathanael M; Vaquero-Vara, Vanesa; Ormond, Thomas K; Buckingham, Grant T; Zhang, Di; Mehta-Hurt, Deepali N; McCaslin, Laura; Nimlos, Mark R; Daily, John W; Dian, Brian C; Stanton, John F; Ellison, G Barney; Zwier, Timothy S

    2014-07-03

    Chirped-pulse Fourier transform microwave spectroscopy (CP-FTMW) is combined with a flash pyrolysis (hyperthermal) microreactor as a novel method to investigate the molecular structure of cyclopentadienone (C5H4═O), a key reactive intermediate in biomass decomposition and aromatic oxidation. Samples of C5H4═O were generated cleanly from the pyrolysis of o-phenylene sulfite and cooled in a supersonic expansion. The (13)C isotopic species were observed in natural abundance in both C5H4═O and in C5D4═O samples, allowing precise measurement of the heavy atom positions in C5H4═O. The eight isotopomers include: C5H4═O, C5D4═O, and the singly (13)C isotopomers with (13)C substitution at the C1, C2, and C3 positions. Microwave spectra were interpreted by CCSD(T) ab initio electronic structure calculations and an re molecular structure for C5H4═O was found. Comparisons of the structure of this "anti-aromatic" molecule are made with those of comparable organic molecules, and it is concluded that the disfavoring of the "anti-aromatic" zwitterionic resonance structure is consistent with a more pronounced C═C/C-C bond alternation.

  18. 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.

  19. Biophysics of active vesicle transport, an intermediate step that couples excitation and exocytosis of serotonin in the neuronal soma.

    PubMed

    De-Miguel, Francisco F; Santamaría-Holek, Iván; Noguez, Paula; Bustos, Carlos; Hernández-Lemus, Enrique; Rubí, J Miguel

    2012-01-01

    Transmitter exocytosis from the neuronal soma is evoked by brief trains of high frequency electrical activity and continues for several minutes. Here we studied how active vesicle transport towards the plasma membrane contributes to this slow phenomenon in serotonergic leech Retzius neurons, by combining electron microscopy, the kinetics of exocytosis obtained from FM1-43 dye fluorescence as vesicles fuse with the plasma membrane, and a diffusion equation incorporating the forces of local confinement and molecular motors. Electron micrographs of neurons at rest or after stimulation with 1 Hz trains showed cytoplasmic clusters of dense core vesicles at 1.5±0.2 and 3.7±0.3 µm distances from the plasma membrane, to which they were bound through microtubule bundles. By contrast, after 20 Hz stimulation vesicle clusters were apposed to the plasma membrane, suggesting that transport was induced by electrical stimulation. Consistently, 20 Hz stimulation of cultured neurons induced spotted FM1-43 fluorescence increases with one or two slow sigmoidal kinetics, suggesting exocytosis from an equal number of vesicle clusters. These fluorescence increases were prevented by colchicine, which suggested microtubule-dependent vesicle transport. Model fitting to the fluorescence kinetics predicted that 52-951 vesicles/cluster were transported along 0.60-6.18 µm distances at average 11-95 nms(-1) velocities. The ATP cost per vesicle fused (0.4-72.0), calculated from the ratio of the ΔG(process)/ΔG(ATP), depended on the ratio of the traveling velocity and the number of vesicles in the cluster. Interestingly, the distance-dependence of the ATP cost per vesicle was bistable, with low energy values at 1.4 and 3.3 µm, similar to the average resting distances of the vesicle clusters, and a high energy barrier at 1.6-2.0 µm. Our study confirms that active vesicle transport is an intermediate step for somatic serotonin exocytosis by Retzius neurons and provides a quantitative method

  20. Biophysics of Active Vesicle Transport, an Intermediate Step That Couples Excitation and Exocytosis of Serotonin in the Neuronal Soma

    PubMed Central

    De-Miguel, Francisco F.; Santamaría-Holek, Iván; Noguez, Paula; Bustos, Carlos; Hernández-Lemus, Enrique; Rubí, J. Miguel

    2012-01-01

    Transmitter exocytosis from the neuronal soma is evoked by brief trains of high frequency electrical activity and continues for several minutes. Here we studied how active vesicle transport towards the plasma membrane contributes to this slow phenomenon in serotonergic leech Retzius neurons, by combining electron microscopy, the kinetics of exocytosis obtained from FM1-43 dye fluorescence as vesicles fuse with the plasma membrane, and a diffusion equation incorporating the forces of local confinement and molecular motors. Electron micrographs of neurons at rest or after stimulation with 1 Hz trains showed cytoplasmic clusters of dense core vesicles at 1.5±0.2 and 3.7±0.3 µm distances from the plasma membrane, to which they were bound through microtubule bundles. By contrast, after 20 Hz stimulation vesicle clusters were apposed to the plasma membrane, suggesting that transport was induced by electrical stimulation. Consistently, 20 Hz stimulation of cultured neurons induced spotted FM1-43 fluorescence increases with one or two slow sigmoidal kinetics, suggesting exocytosis from an equal number of vesicle clusters. These fluorescence increases were prevented by colchicine, which suggested microtubule-dependent vesicle transport. Model fitting to the fluorescence kinetics predicted that 52–951 vesicles/cluster were transported along 0.60–6.18 µm distances at average 11–95 nms−1 velocities. The ATP cost per vesicle fused (0.4–72.0), calculated from the ratio of the ΔGprocess/ΔGATP, depended on the ratio of the traveling velocity and the number of vesicles in the cluster. Interestingly, the distance-dependence of the ATP cost per vesicle was bistable, with low energy values at 1.4 and 3.3 µm, similar to the average resting distances of the vesicle clusters, and a high energy barrier at 1.6–2.0 µm. Our study confirms that active vesicle transport is an intermediate step for somatic serotonin exocytosis by Retzius neurons and provides a quantitative

  1. An application of the refined born approximation to the solution of coupled equations involved in electron-ion and electron-atom scattering problems

    NASA Astrophysics Data System (ADS)

    Staszewska, G.

    1981-06-01

    A new approach to the solution of coupled equations involved in electron-ion and electron-atom scattering problems is proposed. This method is a combination of iteration and variation procedures. The main advantage of this method is that exchange terms can be calculated in a direct and straightforward manner. The method is based on the Lippmann-Schwinger equation and does not require trial functions satisfying appropriate boundary conditions. Using the Volterra formulation one can find the solution on an interval determined by the range of the exchange potential and the long-range potential terms can be taken into account by a projection procedure giving the asymptotic value of the reactance matrix. The method is tested on the case of electron-hydrogen atom scattering in the 1s-2s and 1s-2s-2p approximation. We have adapted the method proposed originally by Rayski to obtain solutions of coupled equations involved in electron-ion and electron-atom scattering. As mentioned in section 1 the construction of the method secures an automatic fulfilment of the boundary conditions. It allows an easy calculation of the exchange potential as well as an estimation of the introduced approximation. It gives also a possibility of detecting any spurious convergence. Moreover, it is important that this formalism can be applied in the case of normalized as well as unnormalized initial integral equations. This fact is of special importance in the case of long-range interactions. When the method is used for unnormalized (Volterra) equations it allows application of a very convenient projection procedure for treating the long-range terms in the direct potential. Electron-hydrogen atom collisions are investigated as a numerical illustration of the method. In the 1s-2s approximation the normalized equations were solved, while in the 1s-2s-2p approximation the solution was obtained with the help of Volterra equations and the long-range terms of the direct potential were taken into account

  2. Persistent Cold States of the Tropical Pacific Ocean in an Intermediate Coupled Model and a General Circulation Model

    NASA Astrophysics Data System (ADS)

    Ramesh, N.; Cane, M. A.; Seager, R.

    2014-12-01

    The tropical Pacific Ocean has persistently cool sea surface temperature (SST) anomalies that last several years to a decade, with either no El Niño events or very few weak El Niño events. These have been shown to cause large-scale droughts in the extratropics[i], including the major North American droughts such as the 1930s Dust Bowl, and may also be responsible for modulating the global mean surface temperature[ii]. Here we show that two models with different levels of complexity - the Zebiak-Cane model and the Geophysical Fluid Dynamics Laboratory Coupled Model version 2.1 - are able to produce such periods in a realistic manner. We then test the predictability of these periods in the Zebiak-Cane model using an ensemble of experiments with perturbed initial states. Our results show that the cool mean state is modestly predictable, while the lack of El Niño events during these cool periods is not. These results have implications for our understanding of the origins of such persistent cool states and the possibility of improving predictions of large-scale droughts. Further, we apply this method of using an ensemble of model simulations with perturbed initial states to make retrospective forecasts and to forecast the mean state of the tropical Pacific Ocean for the upcoming decade. Our results suggest, albeit with low confidence, that the current cool mean state will persist. This could imply the continuation of the drier than normal conditions that have, in general, afflicted southwest North America since the 1997/98 El Niño, as well as the current pause in global warming. [i] C. Herweijer and R. Seager, "The global footprint of persistent extra-tropical drought in the instrumental era," International Journal of Climatology, vol. 28, pp. 1761-1774, 2008. [ii] G. A. Meehl, J. M. Arblaster, J. T. Fasullo, A. Hu and K. E. Trenberth, "Model-based evidence of deep-ocean heat uptake during surface-temperature hiatus periods," Nature Climate Change, vol. 1, pp. 360

  3. Intermediate treatments

    Treesearch

    John R. Jones; Wayne D. Shepperd

    1985-01-01

    Intermediate treatments are those applied after a new stand is successfully established and before the final harvest. These include not only intermediate cuttings - primarily thinning - but also fertilization, irrigation, and protection of the stand from damaging agents.

  4. A coupled radiative transfer and diffusion approximation model for the solution of the forward problem and the a-priori fluorophore distribution estimation in fluorescence imaging

    NASA Astrophysics Data System (ADS)

    Gorpas, D.; Yova, D.; Politopoulos, K.

    2009-02-01

    Although fluorescence imaging has been applied in tumour diagnosis from the early 90s, just the last few years it has met an increasing scientific interest due to the advances in the biophotonics field and the combined technological progress of the acquisition and computational systems. In addition there are expectations that fluorescence imaging will be further developed and applied in deep tumour diagnosis in the years to come. However, this evolving field of imaging sciences has still to encounter important challenges. Among them is the expression of an accurate forward model for the solution of the reconstruction problem. The scope of this work is to introduce a three dimensional coupled radiative transfer and diffusion approximation model, applicable on the fluorescence imaging. Furthermore, the solver incorporates the super-ellipsoid models and sophisticated image processing algorithms to additionally provide a-priori estimation about the fluorophores distribution, information that is very important for the solution of the inverse problem. Simulation experiments have proven that the proposed methodology preserves the accuracy levels of the radiative transfer equation and the time efficacy of the diffusion approximation, while in the same time shows extended success on the registration between acquired and simulated images.

  5. Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation

    NASA Astrophysics Data System (ADS)

    Bozkaya, Uǧur; Sherrill, C. David

    2017-07-01

    An efficient implementation of analytic gradients for the coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method with the density-fitting (DF) approximation, denoted as DF-CCSD(T), is reported. For the molecules considered, the DF approach substantially accelerates conventional CCSD(T) analytic gradients due to the reduced input/output time and the acceleration of the so-called "gradient terms": formation of particle density matrices (PDMs), computation of the generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the effective PDMs and GFM, back-transformation of the PDMs and GFM, from the molecular orbital to the atomic orbital (AO) basis, and computation of gradients in the AO basis. For the largest member of the molecular test set considered (C6H14), the computational times for analytic gradients (with the correlation-consistent polarized valence triple-ζ basis set in serial) are 106.2 [CCSD(T)] and 49.8 [DF-CCSD(T)] h, a speedup of more than 2-fold. In the evaluation of gradient terms, the DF approach completely avoids the use of four-index two-electron integrals. Similar to our previous studies on DF-second-order Møller-Plesset perturbation theory and DF-CCSD gradients, our formalism employs 2- and 3-index two-particle density matrices (TPDMs) instead of 4-index TPDMs. Errors introduced by the DF approximation are negligible for equilibrium geometries and harmonic vibrational frequencies.

  6. Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.

    PubMed

    Bozkaya, Uğur; Sherrill, C David

    2017-07-28

    An efficient implementation of analytic gradients for the coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method with the density-fitting (DF) approximation, denoted as DF-CCSD(T), is reported. For the molecules considered, the DF approach substantially accelerates conventional CCSD(T) analytic gradients due to the reduced input/output time and the acceleration of the so-called "gradient terms": formation of particle density matrices (PDMs), computation of the generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the effective PDMs and GFM, back-transformation of the PDMs and GFM, from the molecular orbital to the atomic orbital (AO) basis, and computation of gradients in the AO basis. For the largest member of the molecular test set considered (C6H14), the computational times for analytic gradients (with the correlation-consistent polarized valence triple-ζ basis set in serial) are 106.2 [CCSD(T)] and 49.8 [DF-CCSD(T)] h, a speedup of more than 2-fold. In the evaluation of gradient terms, the DF approach completely avoids the use of four-index two-electron integrals. Similar to our previous studies on DF-second-order Møller-Plesset perturbation theory and DF-CCSD gradients, our formalism employs 2- and 3-index two-particle density matrices (TPDMs) instead of 4-index TPDMs. Errors introduced by the DF approximation are negligible for equilibrium geometries and harmonic vibrational frequencies.

  7. The collapse of the tyrosine Z*-Mn spin-spin interaction above approximately 100 K reveals the spectrum of tyrosine Z*. An application of rapid-scan EPR to the study of intermediates of the water splitting mechanism of photosystem II.

    PubMed

    Zahariou, Georgia; Ioannidis, Nikolaos; Sioros, George; Petrouleas, Vasili

    2007-12-18

    Tyr Z of photosystem II mediates electron transfer from the water splitting site, a Mn4Ca cluster, to the specialized chlorophyll assembly P680. Due to its proton-limited redox properties and the proximity to the Mn cluster, it is thought to play a critical role in the proton-coupled electron transfer reactions that constitute the four-step oxidation mechanism (so-called S-state transitions) of water to molecular oxygen. Spectroscopic evidence for the Tyr Z radical has been scarce in intact preparations (it is difficult to probe it optically, and too short-lived for EPR characterization) until recently. Advances in recent years have allowed the trapping at liquid helium temperatures and EPR characterization of metalloradical intermediates, attributed to tyrosyl Z* magnetically interacting with the Mn cluster. We have extended these studies and examined the evolution of the spectra of five intermediates: S0YZ*, S0YZ* (with 5% MeOH), S1YZ*, S2YZ*, and S2YZ* (with 5% MeOH) in the temperature range of 11-230 K. A rapid-scan EPR method has been applied at elevated temperatures. The tyrosyl radical decouples progressively from Mn, as the Mn relaxation rate increases with an increase in temperature. Above approximately 100 K, the spectra collapse to the unperturbed spectrum of Tyr Z*, which is found to be somewhat broader than that of the stable Tyr D* radical. This study provides a simple means for recording the spectrum of Tyr Z* and extends earlier observations that link the photochemistry at liquid helium temperatures to the photochemistry at temperatures that support S-state transitions.

  8. Analysis of intermediate pressure SiH4/He capacitively coupled plasma for deposition of an amorphous hydrogenated silicon film in consideration of thermal diffusion effects

    NASA Astrophysics Data System (ADS)

    Kim, Ho Jun; Lee, Hae June

    2017-08-01

    To achieve rapid, uniform deposition of an amorphous hydrogenated silicon (a-Si:H) film, a capacitively coupled plasma (CCP) is often used at an intermediate pressure (>100 Pa), with a silane (SiH4)-based mixture. At these pressures, heavy particle interactions (such as ion-ion, ion-neutral, and neutral-neutral reactions) contribute significantly to the formation of precursor radicals. By adding a consideration of the thermal diffusion effects to the neutral transport equation, the chemical processes have been numerically analyzed with variation in the number fraction of SiH4 and electrode spacing using a two-dimensional fluid model of radio frequency discharges in a cylindrically symmetric CCP reactor. The non-uniformity of the deposition rate profiles increases consistently as electrode spacing increases, although the non-uniformity of the plasma parameters decreases with the increase of electrode spacing. The simulated deposition rate profiles match well with the experimental data for the change of electrode spacing. Based on the validation of our model, we propose predictive designs to potentially improve the reactor and process by modifying the thermal and electrical surface conditions.

  9. Comparison of the auxiliary density perturbation theory and the noniterative approximation to the coupled perturbed Kohn-Sham method: case study of the polarizabilities of disubstituted azoarene molecules.

    PubMed

    Shedge, Sapana V; Carmona-Espíndola, Javier; Pal, Sourav; Köster, Andreas M

    2010-02-18

    We present a theoretical study of the polarizabilities of free and disubstituted azoarenes employing auxiliary density perturbation theory (ADPT) and the noniterative approximation to the coupled perturbed Kohn-Sham (NIA-CPKS) method. Both methods are noniterative but use different approaches to obtain the perturbed density matrix. NIA-CPKS is different from the conventional CPKS approach in that the perturbed Kohn-Sham matrix is obtained numerically, thereby yielding a single-step solution to CPKS. ADPT is an alternative approach to the analytical CPKS method in the framework of the auxiliary density functional theory. It is shown that the polarizabilities obtained using these two methods are in good agreement with each other. Comparisons are made for disubstituted azoarenes, which give support to the push-pull mechanism. Both methods reproduce the same trend for polarizabilities because of the substitution pattern of the azoarene moiety. Our results are consistent with the standard organic chemistry "activating/deactivating" sequence. We present the polarizabilities of the above molecules calculated with three different exchange-correlation functionals and two different auxiliary function sets. The computational advantages of both methods are also discussed.

  10. Determination of creep compliance and creep-swelling coupling coefficients for neutron-irradiated titanium-modified stainless steel at {approximately}400{degree}C

    SciTech Connect

    Toloczko, M.B.; Garner, F.A.; Eiholzer, C.R.

    1991-11-01

    Irradiation creep data from FFTF-MOTA at {approximately}400{degrees}C were analyzed for nine 20% cold-worked titanium-modified type 316 stainless steels, each of which exhibits a different duration for the transient regime of swelling. One of these steels was the fusion prime candidate alloy designated PCA. The others were various developmental breeder reactor heats. The analysis was based on the assumption that the B{sub 0} + DS creep model applies to these steels at this temperature. This assumption was found to be valid. A creep-swelling coupling coefficient of D {approx} 0.6 {times} 10{sup {minus}2} MPa{sup {minus}1} was found for all steels that had developed a significant level of swelling. This result is in excellent agreement with the results of earlier studies conducted in EBR-II using annealed AISI 304L and also 10% and 20% cold-worked AISI 316 stainless steels. There appears to be some enhancement of swelling by stress, contradicting an important assumption in the analysis and leading to an apparent but misleading nonlinearity of creep with respect to stress.

  11. The calculation of ionization energies by perturbation, configuration interaction and approximate coupled pair techniques and comparisons with green's function methods for Ne, H 2O and N 2

    NASA Astrophysics Data System (ADS)

    Bacskay, George B.

    1980-05-01

    The vertical valence ionization potentials of Ne, H 2O and N 2 have been calculated by Rayleigh-Schrödinger perturbation and configuration interaction methods. The calculations were carried out in the space of a single determinant reference state and its single and double excitations, using both the N and N - 1 electron Hartree-Fock orbitals as hole/particle bases. The perturbation series for the ion state were generally found to converge fairly slowly in the N electron Hartree-Fock (frozen) orbital basis, but considerably faster in the appropriate N - 1 electron RHF (relaxed) orbital basis. In certain cases, however, due to near-degeneracy effects, partial, and even complete, breakdown of the (non-degenerate) perturbation treatment was observed. The effects of higher excitations on the ionization potentials were estimated by the approximate coupled pair techniques CPA' and CPA″ as well as by a Davidson type correction formula. The final, fully converged CPA″ results are generally in good agreement with those from PNO-CEPA and Green's function calculations as well as experiment.

  12. Zero-point corrections for isotropic coupling constants for cyclohexadienyl radical, C₆H₇ and C₆H₆Mu: beyond the bond length change approximation.

    PubMed

    Hudson, Bruce S; Chafetz, Suzanne K

    2013-04-25

    Zero-point vibrational level averaging for electron spin resonance (ESR) and muon spin resonance (µSR) hyperfine coupling constants (HFCCs) are computed for H and Mu isotopomers of the cyclohexadienyl radical. A local mode approximation previously developed for computation of the effect of replacement of H by D on ¹³C-NMR chemical shifts is used. DFT methods are used to compute the change in energy and HFCCs when the geometry is changed from the equilibrium values for the stretch and both bend degrees of freedom. This variation is then averaged over the probability distribution for each degree of freedom. The method is tested using data for the methylene group of C₆H₇, cyclohexadienyl radical and its Mu analog. Good agreement is found for the difference between the HFCCs for Mu and H of CHMu and that for H of CHMu and CH₂ of the parent radical methylene group. All three of these HFCCs are the same in the absence of the zero point average, a one-parameter fit of the static HFCC, a(0), can be computed. That value, 45.2 Gauss, is compared to the results of several fixed geometry electronic structure computations. The HFCC values for the ortho, meta and para H atoms are then discussed.

  13. Experimental scale and dimensionality requirements for reproducing and studying coupled land-atmosphere-vegetative processes in the intermediate scale laboratory settings

    NASA Astrophysics Data System (ADS)

    Trautz, Andrew; Illangasekare, Tissa; Rodriguez-Iturbe, Ignacio; Helmig, Rainer; Heck, Katharina

    2016-04-01

    Past investigations of coupled land-atmosphere-vegetative processes have been constrained to two extremes, small laboratory bench-scale and field scale testing. In recognition of the limitations of studying the scale-dependency of these fundamental processes at either extreme, researchers have recently begun to promote the use of experimentation at intermediary scales between the bench and field scales. A requirement for employing intermediate scale testing to refine heat and mass transport theory regarding land-atmosphere-vegetative processes is high spatial-temporal resolution datasets generated under carefully controlled experimental conditions in which both small and field scale phenomena can be observed. Field experimentation often fails these criteria as a result of sensor network limitations as well as the natural complexities and uncertainties introduced by heterogeneity and constantly changing atmospheric conditions. Laboratory experimentation, which is used to study three-dimensional (3-D) processes, is often conducted in 2-D test systems as a result of space, instrumentation, and cost constraints. In most flow and transport problems, 2-D testing is not considered a serious limitation because the bypassing of flow and transport due to geo-biochemical heterogeneities can still be studied. Constraining the study of atmosphere-soil-vegetation interactions to 2-D systems introduces a new challenge given that the soil moisture dynamics associated with these interactions occurs in three dimensions. This is an important issue that needs to be addressed as evermore intricate and specialized experimental apparatuses like the climate-controlled wind tunnel-porous media test system at CESEP are being constructed and used for these types of studies. The purpose of this study is to therefore investigate the effects of laboratory experimental dimensionality on observed soil moisture dynamics in the context of bare-soil evaporation and evapotranspiration

  14. Improved ensemble-mean forecasting of ENSO events by a zero-mean stochastic error model of an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Zheng, Fei; Zhu, Jiang

    2016-12-01

    How to design a reliable ensemble prediction strategy with considering the major uncertainties of a forecasting system is a crucial issue for performing an ensemble forecast. In this study, a new stochastic perturbation technique is developed to improve the prediction skills of El Niño-Southern Oscillation (ENSO) through using an intermediate coupled model. We first estimate and analyze the model uncertainties from the ensemble Kalman filter analysis results through assimilating the observed sea surface temperatures. Then, based on the pre-analyzed properties of model errors, we develop a zero-mean stochastic model-error model to characterize the model uncertainties mainly induced by the missed physical processes of the original model (e.g., stochastic atmospheric forcing, extra-tropical effects, Indian Ocean Dipole). Finally, we perturb each member of an ensemble forecast at each step by the developed stochastic model-error model during the 12-month forecasting process, and add the zero-mean perturbations into the physical fields to mimic the presence of missing processes and high-frequency stochastic noises. The impacts of stochastic model-error perturbations on ENSO deterministic predictions are examined by performing two sets of 21-year hindcast experiments, which are initialized from the same initial conditions and differentiated by whether they consider the stochastic perturbations. The comparison results show that the stochastic perturbations have a significant effect on improving the ensemble-mean prediction skills during the entire 12-month forecasting process. This improvement occurs mainly because the nonlinear terms in the model can form a positive ensemble-mean from a series of zero-mean perturbations, which reduces the forecasting biases and then corrects the forecast through this nonlinear heating mechanism.

  15. Improved ensemble-mean forecasting of ENSO events by a zero-mean stochastic error model of an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Zheng, Fei; Zhu, Jiang

    2017-04-01

    How to design a reliable ensemble prediction strategy with considering the major uncertainties of a forecasting system is a crucial issue for performing an ensemble forecast. In this study, a new stochastic perturbation technique is developed to improve the prediction skills of El Niño-Southern Oscillation (ENSO) through using an intermediate coupled model. We first estimate and analyze the model uncertainties from the ensemble Kalman filter analysis results through assimilating the observed sea surface temperatures. Then, based on the pre-analyzed properties of model errors, we develop a zero-mean stochastic model-error model to characterize the model uncertainties mainly induced by the missed physical processes of the original model (e.g., stochastic atmospheric forcing, extra-tropical effects, Indian Ocean Dipole). Finally, we perturb each member of an ensemble forecast at each step by the developed stochastic model-error model during the 12-month forecasting process, and add the zero-mean perturbations into the physical fields to mimic the presence of missing processes and high-frequency stochastic noises. The impacts of stochastic model-error perturbations on ENSO deterministic predictions are examined by performing two sets of 21-yr hindcast experiments, which are initialized from the same initial conditions and differentiated by whether they consider the stochastic perturbations. The comparison results show that the stochastic perturbations have a significant effect on improving the ensemble-mean prediction skills during the entire 12-month forecasting process. This improvement occurs mainly because the nonlinear terms in the model can form a positive ensemble-mean from a series of zero-mean perturbations, which reduces the forecasting biases and then corrects the forecast through this nonlinear heating mechanism.

  16. COUPLING

    DOEpatents

    Frisch, E.; Johnson, C.G.

    1962-05-15

    A detachable coupling arrangement is described which provides for varying the length of the handle of a tool used in relatively narrow channels. The arrangement consists of mating the key and keyhole formations in the cooperating handle sections. (AEC)

  17. Vibrational and rotational transitions in low-energy electron-diatomic-molecule collisions. I - Close-coupling theory in the moving body-fixed frame. II - Hybrid theory and close-coupling theory: An /l subscript z-prime/-conserving close-coupling approximation

    NASA Technical Reports Server (NTRS)

    Choi, B. H.; Poe, R. T.

    1977-01-01

    A detailed vibrational-rotational (V-R) close-coupling formulation of electron-diatomic-molecule scattering is developed in which the target molecular axis is chosen to be the z-axis and the resulting coupled differential equation is solved in the moving body-fixed frame throughout the entire interaction region. The coupled differential equation and asymptotic boundary conditions in the body-fixed frame are given for each parity, and procedures are outlined for evaluating V-R transition cross sections on the basis of the body-fixed transition and reactance matrix elements. Conditions are discussed for obtaining identical results from the space-fixed and body-fixed formulations in the case where a finite truncated basis set is used. The hybrid theory of Chandra and Temkin (1976) is then reformulated, relevant expressions and formulas for the simultaneous V-R transitions of the hybrid theory are obtained in the same forms as those of the V-R close-coupling theory, and distorted-wave Born-approximation expressions for the cross sections of the hybrid theory are presented. A close-coupling approximation that conserves the internuclear axis component of the incident electronic angular momentum (l subscript z-prime) is derived from the V-R close-coupling formulation in the moving body-fixed frame.

  18. Vibrational and rotational transitions in low-energy electron-diatomic-molecule collisions. I - Close-coupling theory in the moving body-fixed frame. II - Hybrid theory and close-coupling theory: An /l subscript z-prime/-conserving close-coupling approximation

    NASA Technical Reports Server (NTRS)

    Choi, B. H.; Poe, R. T.

    1977-01-01

    A detailed vibrational-rotational (V-R) close-coupling formulation of electron-diatomic-molecule scattering is developed in which the target molecular axis is chosen to be the z-axis and the resulting coupled differential equation is solved in the moving body-fixed frame throughout the entire interaction region. The coupled differential equation and asymptotic boundary conditions in the body-fixed frame are given for each parity, and procedures are outlined for evaluating V-R transition cross sections on the basis of the body-fixed transition and reactance matrix elements. Conditions are discussed for obtaining identical results from the space-fixed and body-fixed formulations in the case where a finite truncated basis set is used. The hybrid theory of Chandra and Temkin (1976) is then reformulated, relevant expressions and formulas for the simultaneous V-R transitions of the hybrid theory are obtained in the same forms as those of the V-R close-coupling theory, and distorted-wave Born-approximation expressions for the cross sections of the hybrid theory are presented. A close-coupling approximation that conserves the internuclear axis component of the incident electronic angular momentum (l subscript z-prime) is derived from the V-R close-coupling formulation in the moving body-fixed frame.

  19. ESI-MS, DFT, and synthetic studies on the H(2)-mediated coupling of acetylene: insertion of C=X bonds into rhodacyclopentadienes and Brønsted acid cocatalyzed hydrogenolysis of organorhodium intermediates.

    PubMed

    Williams, Vanessa M; Kong, Jong Rock; Ko, Byoung Joon; Mantri, Yogita; Brodbelt, Jennifer S; Baik, Mu-Hyun; Krische, Michael J

    2009-11-11

    The catalytic mechanism of the hydrogen-mediated coupling of acetylene to carbonyl compounds and imines has been examined using three techniques: (a) ESI-MS and ESI-CAD-MS analyses, (b) computational modeling, and (c) experiments wherein putative reactive intermediates are diverted to alternate reaction products. ESI-MS analysis of reaction mixtures from the hydrogen-mediated reductive coupling of acetylene to alpha-ketoesters or N-benzenesulfonyl aldimines corroborate a catalytic mechanism involving C horizontal lineX (X = O, NSO(2)Ph) insertion into a cationic rhodacyclopentadiene obtained by way of acetylene oxidative dimerization with subsequent Brønsted acid cocatalyzed hydrogenolysis of the resulting oxa- or azarhodacycloheptadiene. Hydrogenation of 1,6-diynes in the presence of alpha-ketoesters provides analogous coupling products. ESI mass spectrometric analysis again corroborates a catalytic mechanism involving carbonyl insertion into a cationic rhodacyclopentadiene. For all ESI-MS experiments, the structural assignments of ions are supported by multistage collisional activated dissociation (CAD) analyses. Further support for the proposed catalytic mechanism derives from experiments aimed at the interception of putative reactive intermediates and their diversion to alternate reaction products. For example, rhodium-catalyzed coupling of acetylene to an aldehyde in the absence of hydrogen or Brønsted acid cocatalyst provides the corresponding (Z)-butadienyl ketone, which arises from beta-hydride elimination of the proposed oxarhodacycloheptadiene intermediate, as corroborated by isotopic labeling. Additionally, the putative rhodacyclopentadiene intermediate obtained from the oxidative coupling of acetylene is diverted to the product of reductive [2 + 2 + 2] cycloaddition when N-p-toluenesulfonyl-dehydroalanine ethyl ester is used as the coupling partner. The mechanism of this transformation also is corroborated by isotopic labeling. Computer model studies

  20. Tachyon field in intermediate inflation

    SciTech Connect

    Campo, Sergio del; Herrera, Ramon; Toloza, Adolfo

    2009-04-15

    The tachyonic inflationary universe model in the context of intermediate inflation is studied. General conditions for this model to be realizable are discussed. In the slow-roll approximation, we describe in great detail the characteristics of this model.

  1. Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

    NASA Astrophysics Data System (ADS)

    Tavernelli, Ivano; Curchod, Basile F. E.; Laktionov, Andrey; Rothlisberger, Ursula

    2010-11-01

    Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [I. Tavernelli, E. Tapavicza, and U. Rothlisberger, J. Chem. Phys. 130, 124107 (2009)]. As demonstrated in a later work [I. Tavernelli, B. F. E. Curchod, and U. Rothlisberger, J. Chem. Phys. 131, 196101 (2009)], this approach is rigorous in the case of the calculation of nonadiabatic couplings between the ground state and any excited state. In this work, we extend this formalism to the case of coupling between pairs of singly excited states with the same spin multiplicity. After proving the correctness of our formalism using the electronic oscillator approach by Mukamel and co-workers [S. Tretiak and S. Mukamel, Chem. Rev. (Washington, D.C.) 102, 3171 (2002)], we tested the method on a model system, namely, protonated formaldimine, for which we computed S1/S2 nonadiabatic coupling vectors and compared them with results from high level (MR-CISD) electronic structure calculations.

  2. Approximation algorithms

    PubMed Central

    Schulz, Andreas S.; Shmoys, David B.; Williamson, David P.

    1997-01-01

    Increasing global competition, rapidly changing markets, and greater consumer awareness have altered the way in which corporations do business. To become more efficient, many industries have sought to model some operational aspects by gigantic optimization problems. It is not atypical to encounter models that capture 106 separate “yes” or “no” decisions to be made. Although one could, in principle, try all 2106 possible solutions to find the optimal one, such a method would be impractically slow. Unfortunately, for most of these models, no algorithms are known that find optimal solutions with reasonable computation times. Typically, industry must rely on solutions of unguaranteed quality that are constructed in an ad hoc manner. Fortunately, for some of these models there are good approximation algorithms: algorithms that produce solutions quickly that are provably close to optimal. Over the past 6 years, there has been a sequence of major breakthroughs in our understanding of the design of approximation algorithms and of limits to obtaining such performance guarantees; this area has been one of the most flourishing areas of discrete mathematics and theoretical computer science. PMID:9370525

  3. Separation of intermediates of iron-catalyzed dopamine oxidation reactions using reversed-phase ion-pairing chromatography coupled in tandem with UV-visible and ESI-MS detections.

    PubMed

    Zhang, Lin; Yagnik, Gargey; Jiang, Dianlu; Shi, Shuyun; Chang, Peter; Zhou, Feimeng

    2012-12-12

    Reversed-phase ion-pairing chromatography (RP-IPC) is coupled on-line with electrospray ionization-mass spectrometry (ESI-MS) through an interface comprising a four-way switch valve and an anion exchange column. Regeneration of the anion exchange column can be accomplished on-line by switching the four-way switch valve to interconnect the column to a regeneration solution. Positioning the anion exchange column between the RP-IPC and ESI-MS instruments allows the ion-pairing reagent (IPR) sodium octane sulfonate to be removed. The IPC-ESI-MS method enabled us to separate and detect four intermediates of the Fe(III)-catalyzed dopamine oxidation. In particular, 6-hydroxydopamine, which is short-lived and highly neurotoxic, was detected and quantified. Together with the separation of other intermediates, gaining insight into the mechanism and kinetics of the Fe(III)-catalyzed dopamine oxidation becomes possible.

  4. A 2.5-dimensional viscous, resistive, advective magnetized accretion-outflow coupling in black hole systems: a higher order polynomial approximation

    NASA Astrophysics Data System (ADS)

    Ghosh, Shubhrangshu

    2017-09-01

    The correlated and coupled dynamics of accretion and outflow around black holes (BHs) are essentially governed by the fundamental laws of conservation as outflow extracts matter, momentum and energy from the accretion region. Here we analyze a robust form of 2.5-dimensional viscous, resistive, advective magnetized accretion-outflow coupling in BH systems. We solve the complete set of coupled MHD conservation equations self-consistently, through invoking a generalized polynomial expansion in two dimensions. We perform a critical analysis of the accretion-outflow region and provide a complete quasi-analytical family of solutions for advective flows. We obtain the physically plausible outflow solutions at high turbulent viscosity parameter α (≳ 0.3), and at a reduced scale-height, as magnetic stresses compress or squeeze the flow region. We found that the value of the large-scale poloidal magnetic field B P is enhanced with the increase of the geometrical thickness of the accretion flow. On the other hand, differential magnetic torque (-{r}2{\\bar{B}}\\varphi {\\bar{B}}z) increases with the increase in \\dot{M}. {\\bar{B}}{{P}}, -{r}2{\\bar{B}}\\varphi {\\bar{B}}z as well as the plasma beta β P get strongly augmented with the increase in the value of α, enhancing the transport of vertical flux outwards. Our solutions indicate that magnetocentrifugal acceleration plausibly plays a dominant role in effusing out plasma from the radial accretion flow in a moderately advective paradigm which is more centrifugally dominated. However in a strongly advective paradigm it is likely that the thermal pressure gradient would play a more contributory role in the vertical transport of plasma.

  5. Momentum dependence of the electron-phonon coupling and self-energy effects in superconducting YBa2Cu3O7 within the local density approximation.

    PubMed

    Heid, Rolf; Bohnen, Klaus-Peter; Zeyher, Roland; Manske, Dirk

    2008-04-04

    Using the local density approximation and a realistic phonon spectrum we determine the momentum and frequency dependence of alpha(2)F(k,omega) in YBa(2)Cu(3)O(7) for the bonding, antibonding, and chain band. The resulting self-energy Sigma is rather small near the Fermi surface. For instance, for the antibonding band the maximum of ReSigma as a function of frequency is about 7 meV at the nodal point in the normal state and the ratio of bare and renormalized Fermi velocities is 1.18. These values are a factor of 3-5 too small compared to the experiment showing that only a small part of Sigma can be attributed to phonons. Furthermore, the frequency dependence of the renormalization factor Z(k,omega) is smooth and has no anomalies at the observed kink frequencies which means that phonons cannot produce well-pronounced kinks in stoichiometric YBa(2)Cu()3)O(7), at least, within the local density approximation.

  6. Carbon-carbon cross-coupling reactions catalyzed by a two-coordinate nickel(II)-bis(amido) complex via observable Ni(I) , Ni(II) , and Ni(III) intermediates.

    PubMed

    Lipschutz, Michael I; Tilley, T Don

    2014-07-07

    Recently, the development of more sustainable catalytic systems based on abundant first-row metals, especially nickel, for cross-coupling reactions has attracted significant interest. One of the key intermediates invoked in these reactions is a Ni(III) -alkyl species, but no such species that is part of a competent catalytic cycle has yet been isolated. Herein, we report a carbon-carbon cross-coupling system based on a two-coordinate Ni(II) -bis(amido) complex in which a Ni(III) -alkyl species can be isolated and fully characterized. This study details compelling experimental evidence of the role played by this Ni(III) -alkyl species as well as those of other key Ni(I) and Ni(II) intermediates. The catalytic cycle described herein is also one of the first examples of a two-coordinate complex that competently catalyzes an organic transformation, potentially leading to a new class of catalysts based on the unique ability of first-row transition metals to accommodate two-coordinate complexes. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. PLASIM-GENIE: a new intermediate complexity AOGCM

    NASA Astrophysics Data System (ADS)

    Holden, P. B.; Edwards, N. R.; Fraedrich, K.; Kirk, E.; Lunkeit, F.; Zhu, X.

    2015-12-01

    We describe the development, tuning and climate of PLASIM-GENIE, a new intermediate complexity Atmosphere-Ocean Global Climate Model (AOGCM), built by coupling the Planet Simulator to the GENIE earth system model. PLASIM-GENIE supersedes "GENIE-2", a coupling of GENIE to the Reading IGCM. It has been developed to join the limited number of models that bridge the gap between EMICS with simplified atmospheric dynamics and state of the art AOGCMs. A 1000 year simulation with PLASIM-GENIE requires approximately two weeks on a single node of a 2.1 GHz AMD 6172 CPU. An important motivation for intermediate complexity models is the evaluation of uncertainty. We here demonstrate the tractability of PLASIM-GENIE ensembles by deriving a "subjective" tuning of the model with a 50 member ensemble of 1000 year simulations.

  8. Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation

    NASA Astrophysics Data System (ADS)

    Keçeli, Murat; Hirata, So

    2010-09-01

    The mod- n scheme is introduced to the coupled-cluster singles and doubles (CCSD) and third-order Møller-Plesset perturbation (MP3) methods for extended systems of one-dimensional periodicity. By downsampling uniformly the wave vectors in Brillouin-zone integrations, this scheme accelerates these accurate but expensive correlation-energy calculations by two to three orders of magnitude while incurring negligible errors in their total and relative energies. To maintain this accuracy, the number of the nearest-neighbor unit cells included in the lattice sums must also be reduced by the same downsampling rate (n) . The mod- n CCSD and MP3 methods are applied to the potential-energy surface of polyethylene in anharmonic frequency calculations of its infrared- and Raman-active vibrations. The calculated frequencies are found to be within 46cm-1 (CCSD) and 78cm-1 (MP3) of the observed.

  9. Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability

    NASA Astrophysics Data System (ADS)

    Shedge, Sapana V.; Pal, Sourav; Köster, Andreas M.

    2011-07-01

    Recently, two non-iterative approaches have been proposed to calculate response properties within density functional theory (DFT). These approaches are auxiliary density perturbation theory (ADPT) and the non-iterative approach to the coupled-perturbed Kohn-Sham (NIA-CPKS) method. Though both methods are non-iterative, they use different techniques to obtain the perturbed Kohn-Sham matrix. In this Letter, for the first time, both of these two independent methods have been used for the calculation of dipole-quadrupole polarizabilities. To validate these methods, three tetrahedral molecules viz., P4,CH4 and adamantane (C10H16) have been used as examples. The comparison with MP2 and CCSD proves the reliability of the methodology.

  10. Compact intermediates in RNA folding

    SciTech Connect

    Woodson, S.A.

    2011-12-14

    Large noncoding RNAs fold into their biologically functional structures via compact yet disordered intermediates, which couple the stable secondary structure of the RNA with the emerging tertiary fold. The specificity of the collapse transition, which coincides with the assembly of helical domains, depends on RNA sequence and counterions. It determines the specificity of the folding pathways and the magnitude of the free energy barriers to the ensuing search for the native conformation. By coupling helix assembly with nascent tertiary interactions, compact folding intermediates in RNA also play a crucial role in ligand binding and RNA-protein recognition.

  11. Identification of a higher-order organozincate intermediate involved in Negishi cross-coupling reactions by mass spectrometry and NMR spectroscopy.

    PubMed

    Hunter, Howard N; Hadei, Niloufar; Blagojevic, Voislav; Patschinski, Pascal; Achonduh, George T; Avola, Stephanie; Bohme, Diethard K; Organ, Michael G

    2011-07-04

    Negishi cross-coupling reactions were analyzed in solution by mass spectrometry and NMR spectroscopy to identify both the effect of LiBr as an additive as well as the purpose of 3-dimethyl-2-imidazolidinone (DMI) as a co-solvent. The results suggest that the main role of DMI is to facilitate a higher order bromozincate formation during the addition of LiBr.

  12. Gold nanoparticles as intermediate ligands for polymer monolithic capillary microextraction of trace rare earth elements followed by inductively coupled plasma mass spectrometry detection

    NASA Astrophysics Data System (ADS)

    Cai, Yabing; Chen, Beibei; He, Man; Liu, Xiaolan; Bin, Hu

    2017-01-01

    In this work, a novel method of Au nanoparticles (NPs) modified polymer monolithic capillary microextraction (CME) on-line coupling with inductively coupled plasma-mass spectrometry (ICP-MS) was developed for the determination of trace rare earth elements (REEs) in environmental and biological samples. The poly(glycidyl methacrylate-ethylene dimethacrylate) monolithic capillary was prepared, functionalized with thiol ligands for the attaching of Au NPs, and then modified with mercaptosuccinic acid to provide massive carboxyl groups which have high affinity to REEs. With the modification of Au NPs, the adsorption capacity of the monolith towards target REEs has been improved by 3 to 6.5 times. Under the optimized conditions, the limits of detection of the developed method for REEs were in the range of 0.16 (Tb)-0.85 (Gd) ng L- 1. The enrichment factor was 25-fold with the sample throughput of 10 h- 1. And the relative standard deviations were between 2.7 (Lu) and 9.8% (Dy) (c = 10 ng L- 1, n = 9). The accuracy of the method was validated by the analysis of a standard stock solution of GSB04-1789-2004 and a Certified Reference Material of GBW07301a stream sediment. The proposed method was applied for the analysis of trace REEs in seawater samples as well as human whole blood with good recoveries. The prepared monolith is featured with strong anti-interference ability, superior adsorption capacity as well as long lifespan, and the developed monolithic CME-ICP-MS is sensitive, simple and rapid for the analysis of trace/ultra-trace REEs in environmental and biological samples with complex matrix.

  13. Stranski-Krastanov InAs/GaAsSb quantum dots coupled with sub-monolayer quantum dot stacks as a promising absorber for intermediate band solar cells

    NASA Astrophysics Data System (ADS)

    Kim, Yeongho; Cho, Il-Wook; Ryu, Mee-Yi; Kim, Jun Oh; Lee, Sang Jun; Ban, Keun-Yong; Honsberg, Christiana B.

    2017-08-01

    The optical properties of the Stranski-Krastanov (S-K) grown InAs/GaAsSb quantum dots (QDs) coupled to sub-monolayer (SML) InAs QD stacks are investigated using photoluminescence (PL) spectroscopy. The PL emission peak of the S-K QDs shifts to shorter wavelengths with increasing the number of SML stacks (NSML) due to the increasing strain fields from the SML QDs. The PL peak energy is linearly increased with increasing the cube root of excitation power, with a different ratio of the absorption coefficient to radiative recombination rate for all the QD samples. The total carrier lifetime for the S-K QDs is increased with increasing NSML, most probably caused by the increase in the ground-state transition energy of the S-K QDs. The nonmonotonic behavior of the thermal activation energy of electrons in the S-K QDs is observed due to the NSML-dependent variation of the strain and Coulombic interaction within the QDs.

  14. Coupled ice sheet - climate simulations of the last glacial inception and last glacial maximum with a model of intermediate complexity that includes a dynamical downscaling of heat and moisture

    NASA Astrophysics Data System (ADS)

    Quiquet, Aurélien; Roche, Didier M.

    2017-04-01

    Comprehensive fully coupled ice sheet - climate models allowing for multi-millenia transient simulations are becoming available. They represent powerful tools to investigate ice sheet - climate interactions during the repeated retreats and advances of continental ice sheets of the Pleistocene. However, in such models, most of the time, the spatial resolution of the ice sheet model is one order of magnitude lower than the one of the atmospheric model. As such, orography-induced precipitation is only poorly represented. In this work, we briefly present the most recent improvements of the ice sheet - climate coupling within the model of intermediate complexity iLOVECLIM. On the one hand, from the native atmospheric resolution (T21), we have included a dynamical downscaling of heat and moisture at the ice sheet model resolution (40 km x 40 km). This downscaling accounts for feedbacks of sub-grid precipitation on large scale energy and water budgets. From the sub-grid atmospheric variables, we compute an ice sheet surface mass balance required by the ice sheet model. On the other hand, we also explicitly use oceanic temperatures to compute sub-shelf melting at a given depth. Based on palaeo evidences for rate of change of eustatic sea level, we discuss the capability of our new model to correctly simulate the last glacial inception ( 116 kaBP) and the ice volume of the last glacial maximum ( 21 kaBP). We show that the model performs well in certain areas (e.g. Canadian archipelago) but some model biases are consistent over time periods (e.g. Kara-Barents sector). We explore various model sensitivities (e.g. initial state, vegetation, albedo) and we discuss the importance of the downscaling of precipitation for ice nucleation over elevated area and for the surface mass balance of larger ice sheets.

  15. Lack of coupling between secondary structure formation and collapse in a model polypeptide that mimics early folding intermediates, the F2 fragment of the Escherichia coli tryptophan-synthase beta chain.

    PubMed Central

    Gast, K.; Chaffotte, A. F.; Zirwer, D.; Guillou, Y.; Mueller-Frohne, M.; Cadieux, C.; Hodges, M.; Damaschun, G.; Goldberg, M. E.

    1997-01-01

    The isolated, 101-residue long C-terminal (so called F2) fragment of the beta chain from Escherichia coli tryptophan synthase was shown previously to fold into an ensemble of conformations that are condensed, to contain large amounts of highly dynamic secondary structures, and to behave as a good model of structured intermediates that form at the very early stages of protein folding. Here, solvent perturbations were used to investigate the forces that are involved in stabilizing the secondary structure (monitored by far-UV CD) and the condensation of the polypeptide chain (monitored by dynamic light scattering) in isolated F2. It was observed that neither the ionic strength, nor the pH (between 7 and 10), nor salts of the Hofmeister series affected the global secondary structure contents of F2, whereas some of these salts affected the collapse slightly. Addition of trifluoroethanol resulted in a large increase in both the amount of secondary structure and the Stokes radius of F2. Conversely, F2 became more condensed upon raising the temperature from 4 to 60 degrees C, whereas in this temperature range, the secondary structure undergoes significant melting. These observations lead to the conclusion that, in isolated F2, there is no coupling between the hydrophobic collapse and the secondary structure. This finding will be discussed in terms of early events in protein folding. PMID:9416607

  16. Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model.

    PubMed

    Tuna, Deniz; Lefrancois, Daniel; Wolański, Łukasz; Gozem, Samer; Schapiro, Igor; Andruniów, Tadeusz; Dreuw, Andreas; Olivucci, Massimo

    2015-12-08

    As a minimal model of the chromophore of rhodopsin proteins, the penta-2,4-dieniminium cation (PSB3) poses a challenging test system for the assessment of electronic-structure methods for the exploration of ground- and excited-state potential-energy surfaces, the topography of conical intersections, and the dimensionality (topology) of the branching space. Herein, we report on the performance of the approximate linear-response coupled-cluster method of second order (CC2) and the algebraic-diagrammatic-construction scheme of the polarization propagator of second and third orders (ADC(2) and ADC(3)). For the ADC(2) method, we considered both the strict and extended variants (ADC(2)-s and ADC(2)-x). For both CC2 and ADC methods, we also tested the spin-component-scaled (SCS) and spin-opposite-scaled (SOS) variants. We have explored several ground- and excited-state reaction paths, a circular path centered around the S1/S0 surface crossing, and a 2D scan of the potential-energy surfaces along the branching space. We find that the CC2 and ADC methods yield a different dimensionality of the intersection space. While the ADC methods yield a linear intersection topology, we find a conical intersection topology for the CC2 method. We present computational evidence showing that the linear-response CC2 method yields a surface crossing between the reference state and the first response state featuring characteristics that are expected for a true conical intersection. Finally, we test the performance of these methods for the approximate geometry optimization of the S1/S0 minimum-energy conical intersection and compare the geometries with available data from multireference methods. The present study provides new insight into the performance of linear-response CC2 and polarization-propagator ADC methods for molecular electronic spectroscopy and applications in computational photochemistry.

  17. Interpolation and Approximation Theory.

    ERIC Educational Resources Information Center

    Kaijser, Sten

    1991-01-01

    Introduced are the basic ideas of interpolation and approximation theory through a combination of theory and exercises written for extramural education at the university level. Topics treated are spline methods, Lagrange interpolation, trigonometric approximation, Fourier series, and polynomial approximation. (MDH)

  18. Establishing the Intermediate Unit.

    ERIC Educational Resources Information Center

    Pennsylvania State Dept. of Education, Harrisburg.

    The State of Pennsylvania Act 102 establishes a system of 29 intermediate units, creates intermediate unit boards of directors, spells out their duties and functions, and provides a system of financing their operations. This handbook has been prepared by the Pennsylvania Department of Education to provide intermediate unit boards of directors,…

  19. Local approximations for effective scalar field equations of motion

    NASA Astrophysics Data System (ADS)

    Berera, Arjun; Moss, Ian G.; Ramos, Rudnei O.

    2007-10-01

    Fluctuation and dissipation dynamics is examined at all temperature ranges for the general case of a background time evolving scalar field coupled to heavy intermediate quantum fields which in turn are coupled to light quantum fields. The evolution of the background field induces particle production from the light fields through the action of the intermediate catalyzing heavy fields. Such field configurations are generically present in most particle physics models, including grand unified and supersymmetry theories, with application of this mechanism possible in inflation, heavy ion collision, and phase transition dynamics. The effective evolution equation for the background field is obtained and a fluctuation-dissipation theorem is derived for this system. The effective evolution, in general, is nonlocal in time. Appropriate conditions are found for when these time nonlocal effects can be approximated by local terms. Here careful distinction is made between a local expansion and the special case of a derivative expansion to all orders, which requires analytic behavior of the evolution equation in Fourier space.

  20. Two-photon excitation cross-section in light and intermediate atoms

    NASA Technical Reports Server (NTRS)

    Omidvar, K.

    1980-01-01

    The method of explicit summation over the intermediate states is used along with LS coupling to derive an expression for two-photon absorption cross section in light and intermediate atoms in terms of integrals over radial wave functions. Two selection rules, one exact and one approximate, are also derived. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum defect method are used. A relationship between the cross section and the oscillator strengths is derived. Cross sections due to selected transitions in nitrogen, oxygen, and chlorine are given. The expression for the cross section is useful in calculating the two-photon absorption in light and intermediate atoms.

  1. Heat pipe transient response approximation.

    SciTech Connect

    Reid, R. S.

    2001-01-01

    A simple and concise routine that approximates the response of an alkali metal heat pipe to changes in evaporator heat transfer rate is described. This analytically based routine is compared with data from a cylindrical heat pipe with a crescent-annular wick that undergoes gradual (quasi-steady) transitions through the viscous and condenser boundary heat transfer limits. The sonic heat transfer limit can also be incorporated into this routine for heat pipes with more closely coupled condensers. The advantages and obvious limitations of this approach are discussed. For reference, a source code listing for the approximation appears at the end of this paper.

  2. Reclassifying exciton-phonon coupling in molecular aggregates: evidence of strong nonadiabatic coupling in oligothiophene crystals.

    PubMed

    Spano, F C; Silvestri, L; Spearman, P; Raimondo, L; Tavazzi, S

    2007-11-14

    Exciton-phonon (EP) coupling in molecular aggregates is reexamined in cases where extended intermolecular interactions result in low-energy excitons with high effective masses. The analysis is based on a single intramolecular vibrational mode with frequency omega0 and Huang-Rhys factor lambda2. When the curvature Jc at the exciton band bottom is much smaller than the free-exciton Davydov splitting W, the strength of the EP coupling is determined by comparing the nuclear relaxation energy lambda2omega0 with the curvature. In this way, weak (lambda2omega0<4piJc), intermediate I (lambda2omega0 approximately 4piJc), and strong I (lambda2omega0>4piJc) coupling regimes are introduced. The conventional intermediate (lambda2omega0 approximately W) and strong (lambda2omega0>W) EP coupling regimes originally defined by Simpson and Peterson [J. Chem. Phys. 26, 588 (1957)] are based solely on the Davydov splitting and are referred to here as intermediate II and strong II regimes, respectively. Within the intermediate I and strong I regimes the near degeneracy of the low-energy excitons allows efficient nonadiabatic coupling, resulting in a spectral splitting between the b- and ac-polarized first replicas in the vibronic progression characterizing optical absorption. Such spectral signatures are clearly observed in OT4 thin films and crystals, where splittings for the lowest energy mode with omega0=161 cm(-1) are as large as 30 cm(-1) with a small variation due to sample disorder. Numerical calculations using a multiphonon BO basis set and a Hamiltonian including linear EP coupling yield excellent agreement with experiment.

  3. Self-consistent quasiparticle random-phase approximation for a multilevel pairing model

    SciTech Connect

    Hung, N. Quang; Dang, N. Dinh

    2007-11-15

    Particle-number projection within the Lipkin-Nogami (LN) method is applied to the self-consistent quasiparticle random-phase approximation (SCQRPA), which is tested in an exactly solvable multilevel pairing model. The SCQRPA equations are numerically solved to find the energies of the ground and excited states at various numbers {omega} of doubly degenerate equidistant levels. The use of the LN method allows one to avoid the collapse of the BCS (QRPA) to obtain the energies of the ground and excited states as smooth functions of the interaction parameter G. The comparison between results given by different approximations such as the SCRPA, QRPA, LNQRPA, SCQRPA, and LNSCQRPA is carried out. Although the use of the LN method significantly improves the agreement with the exact results in the intermediate coupling region, we found that in the strong coupling region the SCQRPA results are closest to the exact ones.

  4. Approximate flavor symmetries

    SciTech Connect

    Rasin, A.

    1994-04-01

    We discuss the idea of approximate flavor symmetries. Relations between approximate flavor symmetries and natural flavor conservation and democracy models is explored. Implications for neutrino physics are also discussed.

  5. Approximation of Laws

    NASA Astrophysics Data System (ADS)

    Niiniluoto, Ilkka

    2014-03-01

    Approximation of laws is an important theme in the philosophy of science. If we can make sense of the idea that two scientific laws are "close" to each other, then we can also analyze such methodological notions as approximate explanation of laws, approximate reduction of theories, approximate empirical success of theories, and approximate truth of laws. Proposals for measuring the distance between quantitative scientific laws were given in Niiniluoto (1982, 1987). In this paper, these definitions are reconsidered as a response to the interesting critical remarks by Liu (1999).

  6. Approximate symmetries of Hamiltonians

    NASA Astrophysics Data System (ADS)

    Chubb, Christopher T.; Flammia, Steven T.

    2017-08-01

    We explore the relationship between approximate symmetries of a gapped Hamiltonian and the structure of its ground space. We start by considering approximate symmetry operators, defined as unitary operators whose commutators with the Hamiltonian have norms that are sufficiently small. We show that when approximate symmetry operators can be restricted to the ground space while approximately preserving certain mutual commutation relations. We generalize the Stone-von Neumann theorem to matrices that approximately satisfy the canonical (Heisenberg-Weyl-type) commutation relations and use this to show that approximate symmetry operators can certify the degeneracy of the ground space even though they only approximately form a group. Importantly, the notions of "approximate" and "small" are all independent of the dimension of the ambient Hilbert space and depend only on the degeneracy in the ground space. Our analysis additionally holds for any gapped band of sufficiently small width in the excited spectrum of the Hamiltonian, and we discuss applications of these ideas to topological quantum phases of matter and topological quantum error correcting codes. Finally, in our analysis, we also provide an exponential improvement upon bounds concerning the existence of shared approximate eigenvectors of approximately commuting operators under an added normality constraint, which may be of independent interest.

  7. Analytical approximations for spiral waves

    SciTech Connect

    Löber, Jakob Engel, Harald

    2013-12-15

    We propose a non-perturbative attempt to solve the kinematic equations for spiral waves in excitable media. From the eikonal equation for the wave front we derive an implicit analytical relation between rotation frequency Ω and core radius R{sub 0}. For free, rigidly rotating spiral waves our analytical prediction is in good agreement with numerical solutions of the linear eikonal equation not only for very large but also for intermediate and small values of the core radius. An equivalent Ω(R{sub +}) dependence improves the result by Keener and Tyson for spiral waves pinned to a circular defect of radius R{sub +} with Neumann boundaries at the periphery. Simultaneously, analytical approximations for the shape of free and pinned spirals are given. We discuss the reasons why the ansatz fails to correctly describe the dependence of the rotation frequency on the excitability of the medium.

  8. Analytical approximations for spiral waves.

    PubMed

    Löber, Jakob; Engel, Harald

    2013-12-01

    We propose a non-perturbative attempt to solve the kinematic equations for spiral waves in excitable media. From the eikonal equation for the wave front we derive an implicit analytical relation between rotation frequency Ω and core radius R(0). For free, rigidly rotating spiral waves our analytical prediction is in good agreement with numerical solutions of the linear eikonal equation not only for very large but also for intermediate and small values of the core radius. An equivalent Ω(R(+)) dependence improves the result by Keener and Tyson for spiral waves pinned to a circular defect of radius R(+) with Neumann boundaries at the periphery. Simultaneously, analytical approximations for the shape of free and pinned spirals are given. We discuss the reasons why the ansatz fails to correctly describe the dependence of the rotation frequency on the excitability of the medium.

  9. Approximate spatial reasoning

    NASA Technical Reports Server (NTRS)

    Dutta, Soumitra

    1988-01-01

    A model for approximate spatial reasoning using fuzzy logic to represent the uncertainty in the environment is presented. Algorithms are developed which can be used to reason about spatial information expressed in the form of approximate linguistic descriptions similar to the kind of spatial information processed by humans. Particular attention is given to static spatial reasoning.

  10. Approximate spatial reasoning

    NASA Technical Reports Server (NTRS)

    Dutta, Soumitra

    1988-01-01

    A model for approximate spatial reasoning using fuzzy logic to represent the uncertainty in the environment is presented. Algorithms are developed which can be used to reason about spatial information expressed in the form of approximate linguistic descriptions similar to the kind of spatial information processed by humans. Particular attention is given to static spatial reasoning.

  11. Teaching about "Intermediate Forms."

    ERIC Educational Resources Information Center

    Hazard, Evan B.

    1998-01-01

    Argues that the common assumption about the lack of intermediate forms in evolutionary history is inaccurate and misleading. Points out that there are many transitional forms, although special creationists refuse to recognize them as such. (DDR)

  12. An approximation based global optimization strategy for structural synthesis

    NASA Technical Reports Server (NTRS)

    Sepulveda, A. E.; Schmit, L. A.

    1991-01-01

    A global optimization strategy for structural synthesis based on approximation concepts is presented. The methodology involves the solution of a sequence of highly accurate approximate problems using a global optimization algorithm. The global optimization algorithm implemented consists of a branch and bound strategy based on the interval evaluation of the objective function and constraint functions, combined with a local feasible directions algorithm. The approximate design optimization problems are constructed using first order approximations of selected intermediate response quantities in terms of intermediate design variables. Some numerical results for example problems are presented to illustrate the efficacy of the design procedure setforth.

  13. Green Ampt approximations

    NASA Astrophysics Data System (ADS)

    Barry, D. A.; Parlange, J.-Y.; Li, L.; Jeng, D.-S.; Crapper, M.

    2005-10-01

    The solution to the Green and Ampt infiltration equation is expressible in terms of the Lambert W-1 function. Approximations for Green and Ampt infiltration are thus derivable from approximations for the W-1 function and vice versa. An infinite family of asymptotic expansions to W-1 is presented. Although these expansions do not converge near the branch point of the W function (corresponds to Green-Ampt infiltration with immediate ponding), a method is presented for approximating W-1 that is exact at the branch point and asymptotically, with interpolation between these limits. Some existing and several new simple and compact yet robust approximations applicable to Green-Ampt infiltration and flux are presented, the most accurate of which has a maximum relative error of 5 × 10 -5%. This error is orders of magnitude lower than any existing analytical approximations.

  14. Intrinsic Nilpotent Approximation.

    DTIC Science & Technology

    1985-06-01

    RD-A1II58 265 INTRINSIC NILPOTENT APPROXIMATION(U) MASSACHUSETTS INST 1/2 OF TECH CAMBRIDGE LAB FOR INFORMATION AND, DECISION UMCLRSSI SYSTEMS C...TYPE OF REPORT & PERIOD COVERED Intrinsic Nilpotent Approximation Technical Report 6. PERFORMING ORG. REPORT NUMBER LIDS-R-1482 7. AUTHOR(.) S...certain infinite-dimensional filtered Lie algebras L by (finite-dimensional) graded nilpotent Lie algebras or g . where x E M, (x,,Z) E T*M/O. It

  15. Anomalous diffraction approximation limits

    NASA Astrophysics Data System (ADS)

    Videen, Gorden; Chýlek, Petr

    It has been reported in a recent article [Liu, C., Jonas, P.R., Saunders, C.P.R., 1996. Accuracy of the anomalous diffraction approximation to light scattering by column-like ice crystals. Atmos. Res., 41, pp. 63-69] that the anomalous diffraction approximation (ADA) accuracy does not depend on particle refractive index, but instead is dependent on the particle size parameter. Since this is at odds with previous research, we thought these results warranted further discussion.

  16. Approximate spatial reasoning

    NASA Technical Reports Server (NTRS)

    Dutta, Soumitra

    1988-01-01

    Much of human reasoning is approximate in nature. Formal models of reasoning traditionally try to be precise and reject the fuzziness of concepts in natural use and replace them with non-fuzzy scientific explicata by a process of precisiation. As an alternate to this approach, it has been suggested that rather than regard human reasoning processes as themselves approximating to some more refined and exact logical process that can be carried out with mathematical precision, the essence and power of human reasoning is in its capability to grasp and use inexact concepts directly. This view is supported by the widespread fuzziness of simple everyday terms (e.g., near tall) and the complexity of ordinary tasks (e.g., cleaning a room). Spatial reasoning is an area where humans consistently reason approximately with demonstrably good results. Consider the case of crossing a traffic intersection. We have only an approximate idea of the locations and speeds of various obstacles (e.g., persons and vehicles), but we nevertheless manage to cross such traffic intersections without any harm. The details of our mental processes which enable us to carry out such intricate tasks in such apparently simple manner are not well understood. However, it is that we try to incorporate such approximate reasoning techniques in our computer systems. Approximate spatial reasoning is very important for intelligent mobile agents (e.g., robots), specially for those operating in uncertain or unknown or dynamic domains.

  17. Approximate kernel competitive learning.

    PubMed

    Wu, Jian-Sheng; Zheng, Wei-Shi; Lai, Jian-Huang

    2015-03-01

    Kernel competitive learning has been successfully used to achieve robust clustering. However, kernel competitive learning (KCL) is not scalable for large scale data processing, because (1) it has to calculate and store the full kernel matrix that is too large to be calculated and kept in the memory and (2) it cannot be computed in parallel. In this paper we develop a framework of approximate kernel competitive learning for processing large scale dataset. The proposed framework consists of two parts. First, it derives an approximate kernel competitive learning (AKCL), which learns kernel competitive learning in a subspace via sampling. We provide solid theoretical analysis on why the proposed approximation modelling would work for kernel competitive learning, and furthermore, we show that the computational complexity of AKCL is largely reduced. Second, we propose a pseudo-parallelled approximate kernel competitive learning (PAKCL) based on a set-based kernel competitive learning strategy, which overcomes the obstacle of using parallel programming in kernel competitive learning and significantly accelerates the approximate kernel competitive learning for large scale clustering. The empirical evaluation on publicly available datasets shows that the proposed AKCL and PAKCL can perform comparably as KCL, with a large reduction on computational cost. Also, the proposed methods achieve more effective clustering performance in terms of clustering precision against related approximate clustering approaches.

  18. Covariant approximation averaging

    NASA Astrophysics Data System (ADS)

    Shintani, Eigo; Arthur, Rudy; Blum, Thomas; Izubuchi, Taku; Jung, Chulwoo; Lehner, Christoph

    2015-06-01

    We present a new class of statistical error reduction techniques for Monte Carlo simulations. Using covariant symmetries, we show that correlation functions can be constructed from inexpensive approximations without introducing any systematic bias in the final result. We introduce a new class of covariant approximation averaging techniques, known as all-mode averaging (AMA), in which the approximation takes account of contributions of all eigenmodes through the inverse of the Dirac operator computed from the conjugate gradient method with a relaxed stopping condition. In this paper we compare the performance and computational cost of our new method with traditional methods using correlation functions and masses of the pion, nucleon, and vector meson in Nf=2 +1 lattice QCD using domain-wall fermions. This comparison indicates that AMA significantly reduces statistical errors in Monte Carlo calculations over conventional methods for the same cost.

  19. Approximate Bayesian Computation

    NASA Astrophysics Data System (ADS)

    Cisewski, Jessi

    2015-08-01

    Explicitly specifying a likelihood function is becoming increasingly difficult for many problems in astronomy. Astronomers often specify a simpler approximate likelihood - leaving out important aspects of a more realistic model. Approximate Bayesian computation (ABC) provides a framework for performing inference in cases where the likelihood is not available or intractable. I will introduce ABC and explain how it can be a useful tool for astronomers. In particular, I will focus on the eccentricity distribution for a sample of exoplanets with multiple sub-populations.

  20. Hispanic American Heritage, Intermediate.

    ERIC Educational Resources Information Center

    Shepherd, Mike

    This resource book features the cultural heritage of Hispanics living within the United States and includes ideas, materials, and activities to be used with students in the intermediate grades and middle school. This book explores the definition of the term "Hispanic Americans" and suggests a multilayered population with a variety of cultural…

  1. MATERIALS FOR INTERMEDIATE TELUGU.

    ERIC Educational Resources Information Center

    KELLEY, GERALD B.

    ONE OF THE FOUR DRAVIDIAN LANGUAGES RECOGNIZED BY THE INDIAN CONSTITUTION OF 1950 AS OFFICIAL LANGUAGES OF THE COUNTRY, TELUGU IS SPOKEN BY 42 MILLION PEOPLE IN ANDHRA PRADESH. THESE INSTRUCTIONAL MATERIALS ARE DESIGNED FOR THE INTERMEDIATE STUDENT OF TELUGU AND ARE DIVIDED INTO NEWSPAPER READINGS AND DIALOGUES OF EVERYDAY CONVERSATION. SUBJECTS…

  2. SPACE: Intermediate Level Modules.

    ERIC Educational Resources Information Center

    Indiana State Dept. of Education, Indianapolis. Center for School Improvement and Performance.

    These modules were developed to assist teachers at the intermediate level to move away from extensive skill practice and toward more meaningful interdisciplinary learning. This packet, to be used by teachers in the summer Extended Learning Program, provides detailed thematic lesson plans matched to the Indiana Curriculum Proficiency Guide. The…

  3. MATERIALS FOR INTERMEDIATE TELUGU.

    ERIC Educational Resources Information Center

    KELLEY, GERALD B.

    ONE OF THE FOUR DRAVIDIAN LANGUAGES RECOGNIZED BY THE INDIAN CONSTITUTION OF 1950 AS OFFICIAL LANGUAGES OF THE COUNTRY, TELUGU IS SPOKEN BY 42 MILLION PEOPLE IN ANDHRA PRADESH. THESE INSTRUCTIONAL MATERIALS ARE DESIGNED FOR THE INTERMEDIATE STUDENT OF TELUGU AND ARE DIVIDED INTO NEWSPAPER READINGS AND DIALOGUES OF EVERYDAY CONVERSATION. SUBJECTS…

  4. SPACE: Intermediate Level Modules.

    ERIC Educational Resources Information Center

    Indiana State Dept. of Education, Indianapolis. Center for School Improvement and Performance.

    These modules were developed to assist teachers at the intermediate level to move away from extensive skill practice and toward more meaningful interdisciplinary learning. This packet, to be used by teachers in the summer Extended Learning Program, provides detailed thematic lesson plans matched to the Indiana Curriculum Proficiency Guide. The…

  5. Sara Intermediate Course.

    ERIC Educational Resources Information Center

    Thayer, James E.; Maraby, Julien

    This volume consists of an intermediate course in Sara, a language of the Chad Republic of Africa. It is designed for native speakers of English and includes forty reading selections in Sara and an English translation of each selection. The readings are followed by a corresponding set of dialogues in Sara, accompanied by an English translation.…

  6. Intermediate Pashto. Textbook.

    ERIC Educational Resources Information Center

    Tegey, Habibullah; Robson, Barbara

    The textbook for intermediate level Pashto instruction consists of 14 units (15-28) on a variety of cultural topics and linguistic structures. Cultural topics include engagement and marriage, children's education, agriculture and related subjects, the family, Pashtun history, genealogies of major Pashtun tribes, the Pashtun code of behavior,…

  7. Hispanic American Heritage, Intermediate.

    ERIC Educational Resources Information Center

    Shepherd, Mike

    This resource book features the cultural heritage of Hispanics living within the United States and includes ideas, materials, and activities to be used with students in the intermediate grades and middle school. This book explores the definition of the term "Hispanic Americans" and suggests a multilayered population with a variety of cultural…

  8. Multicriteria approximation through decomposition

    SciTech Connect

    Burch, C.; Krumke, S.; Marathe, M.; Phillips, C.; Sundberg, E.

    1998-06-01

    The authors propose a general technique called solution decomposition to devise approximation algorithms with provable performance guarantees. The technique is applicable to a large class of combinatorial optimization problems that can be formulated as integer linear programs. Two key ingredients of their technique involve finding a decomposition of a fractional solution into a convex combination of feasible integral solutions and devising generic approximation algorithms based on calls to such decompositions as oracles. The technique is closely related to randomized rounding. Their method yields as corollaries unified solutions to a number of well studied problems and it provides the first approximation algorithms with provable guarantees for a number of new problems. The particular results obtained in this paper include the following: (1) the authors demonstrate how the technique can be used to provide more understanding of previous results and new algorithms for classical problems such as Multicriteria Spanning Trees, and Suitcase Packing; (2) they also show how the ideas can be extended to apply to multicriteria optimization problems, in which they wish to minimize a certain objective function subject to one or more budget constraints. As corollaries they obtain first non-trivial multicriteria approximation algorithms for problems including the k-Hurdle and the Network Inhibition problems.

  9. Multicriteria approximation through decomposition

    SciTech Connect

    Burch, C. |; Krumke, S.; Marathe, M.; Phillips, C.; Sundberg, E. |

    1997-12-01

    The authors propose a general technique called solution decomposition to devise approximation algorithms with provable performance guarantees. The technique is applicable to a large class of combinatorial optimization problems that can be formulated as integer linear programs. Two key ingredients of the technique involve finding a decomposition of a fractional solution into a convex combination of feasible integral solutions and devising generic approximation algorithms based on calls to such decompositions as oracles. The technique is closely related to randomized rounding. The method yields as corollaries unified solutions to a number of well studied problems and it provides the first approximation algorithms with provable guarantees for a number of new problems. The particular results obtained in this paper include the following: (1) The authors demonstrate how the technique can be used to provide more understanding of previous results and new algorithms for classical problems such as Multicriteria Spanning Trees, and Suitcase Packing. (2) They show how the ideas can be extended to apply to multicriteria optimization problems, in which they wish to minimize a certain objective function subject to one or more budget constraints. As corollaries they obtain first non-trivial multicriteria approximation algorithms for problems including the k-Hurdle and the Network Inhibition problems.

  10. On Stochastic Approximation.

    ERIC Educational Resources Information Center

    Wolff, Hans

    This paper deals with a stochastic process for the approximation of the root of a regression equation. This process was first suggested by Robbins and Monro. The main result here is a necessary and sufficient condition on the iteration coefficients for convergence of the process (convergence with probability one and convergence in the quadratic…

  11. Approximating Integrals Using Probability

    ERIC Educational Resources Information Center

    Maruszewski, Richard F., Jr.; Caudle, Kyle A.

    2005-01-01

    As part of a discussion on Monte Carlo methods, which outlines how to use probability expectations to approximate the value of a definite integral. The purpose of this paper is to elaborate on this technique and then to show several examples using visual basic as a programming tool. It is an interesting method because it combines two branches of…

  12. Approximating Integrals Using Probability

    ERIC Educational Resources Information Center

    Maruszewski, Richard F., Jr.; Caudle, Kyle A.

    2005-01-01

    As part of a discussion on Monte Carlo methods, which outlines how to use probability expectations to approximate the value of a definite integral. The purpose of this paper is to elaborate on this technique and then to show several examples using visual basic as a programming tool. It is an interesting method because it combines two branches of…

  13. Biochemical and clinical implications of proinsulin conversion intermediates.

    PubMed Central

    Given, B D; Cohen, R M; Shoelson, S E; Frank, B H; Rubenstein, A H; Tager, H S

    1985-01-01

    Since a complete map of insulin-related peptides in humans requires consideration of proinsulin, Arg32/Glu33-split proinsulin, Arg65/Gly66-split proinsulin, des-Arg31,Arg32-proinsulin, des-Lys64, Arg65-proinsulin, and insulin, we applied high performance liquid chromatography coupled with radioimmunoassay to investigate the formation of proinsulin conversion intermediates in vitro and in vivo. Kinetic analysis of proinsulin processing by a mixture of trypsin and carboxypeptidase B (to stimulate in vivo processes) revealed (a) a rapid decline in proinsulin concommitant with formation of conversion intermediates, (b) formation of des-Arg31, Arg32-proinsulin and des-Lys64,Arg65-proinsulin in the ratio 3.3:1 at steady state, and (c) complete conversion of the precursor to insulin during extended incubation. Studies on normal human pancreas identified a similar ratio of des-Arg31,Arg32-proinsulin to des-Lys64,Arg65-proinsulin (approximately 3:1), whereas two insulinomas contained sizable amounts of des-Arg31,Arg32-proinsulin, but barely detectable amounts of des-Lys64,Arg65-proinsulin. None of the tissues contained measurable quantities of Arg32/Glu33- or Arg65/Gly66-split proinsulin. Analysis of plasma from three diabetic subjects managed by the intravenous infusion of human proinsulin revealed less than 1% processing of the circulating precursor to conversion intermediates and no processing of the precursor to human insulin. Nevertheless, analysis of plasma from the same subjects managed by the subcutaneous infusion of proinsulin revealed 4-11% processing of the precursor to intermediates that had the properties of des-Arg31,Arg32-proinsulin and Arg65/Gly66-split proinsulin. We conclude that (a) processing of proinsulin to insulin in vivo as in vitro likely occurs by preferential cleavage at the Arg32-Glu33 peptide bond in proinsulin, (b) proinsulin is inefficiently processed in the vascular compartment, and (c) subcutaneous administration of the precursor can result

  14. Biochemical and clinical implications of proinsulin conversion intermediates.

    PubMed

    Given, B D; Cohen, R M; Shoelson, S E; Frank, B H; Rubenstein, A H; Tager, H S

    1985-10-01

    Since a complete map of insulin-related peptides in humans requires consideration of proinsulin, Arg32/Glu33-split proinsulin, Arg65/Gly66-split proinsulin, des-Arg31,Arg32-proinsulin, des-Lys64, Arg65-proinsulin, and insulin, we applied high performance liquid chromatography coupled with radioimmunoassay to investigate the formation of proinsulin conversion intermediates in vitro and in vivo. Kinetic analysis of proinsulin processing by a mixture of trypsin and carboxypeptidase B (to stimulate in vivo processes) revealed (a) a rapid decline in proinsulin concommitant with formation of conversion intermediates, (b) formation of des-Arg31, Arg32-proinsulin and des-Lys64,Arg65-proinsulin in the ratio 3.3:1 at steady state, and (c) complete conversion of the precursor to insulin during extended incubation. Studies on normal human pancreas identified a similar ratio of des-Arg31,Arg32-proinsulin to des-Lys64,Arg65-proinsulin (approximately 3:1), whereas two insulinomas contained sizable amounts of des-Arg31,Arg32-proinsulin, but barely detectable amounts of des-Lys64,Arg65-proinsulin. None of the tissues contained measurable quantities of Arg32/Glu33- or Arg65/Gly66-split proinsulin. Analysis of plasma from three diabetic subjects managed by the intravenous infusion of human proinsulin revealed less than 1% processing of the circulating precursor to conversion intermediates and no processing of the precursor to human insulin. Nevertheless, analysis of plasma from the same subjects managed by the subcutaneous infusion of proinsulin revealed 4-11% processing of the precursor to intermediates that had the properties of des-Arg31,Arg32-proinsulin and Arg65/Gly66-split proinsulin. We conclude that (a) processing of proinsulin to insulin in vivo as in vitro likely occurs by preferential cleavage at the Arg32-Glu33 peptide bond in proinsulin, (b) proinsulin is inefficiently processed in the vascular compartment, and (c) subcutaneous administration of the precursor can result

  15. Optimizing the Zeldovich approximation

    NASA Technical Reports Server (NTRS)

    Melott, Adrian L.; Pellman, Todd F.; Shandarin, Sergei F.

    1994-01-01

    We have recently learned that the Zeldovich approximation can be successfully used for a far wider range of gravitational instability scenarios than formerly proposed; we study here how to extend this range. In previous work (Coles, Melott and Shandarin 1993, hereafter CMS) we studied the accuracy of several analytic approximations to gravitational clustering in the mildly nonlinear regime. We found that what we called the 'truncated Zeldovich approximation' (TZA) was better than any other (except in one case the ordinary Zeldovich approximation) over a wide range from linear to mildly nonlinear (sigma approximately 3) regimes. TZA was specified by setting Fourier amplitudes equal to zero for all wavenumbers greater than k(sub nl), where k(sub nl) marks the transition to the nonlinear regime. Here, we study the cross correlation of generalized TZA with a group of n-body simulations for three shapes of window function: sharp k-truncation (as in CMS), a tophat in coordinate space, or a Gaussian. We also study the variation in the crosscorrelation as a function of initial truncation scale within each type. We find that k-truncation, which was so much better than other things tried in CMS, is the worst of these three window shapes. We find that a Gaussian window e(exp(-k(exp 2)/2k(exp 2, sub G))) applied to the initial Fourier amplitudes is the best choice. It produces a greatly improved crosscorrelation in those cases which most needed improvement, e.g. those with more small-scale power in the initial conditions. The optimum choice of kG for the Gaussian window is (a somewhat spectrum-dependent) 1 to 1.5 times k(sub nl). Although all three windows produce similar power spectra and density distribution functions after application of the Zeldovich approximation, the agreement of the phases of the Fourier components with the n-body simulation is better for the Gaussian window. We therefore ascribe the success of the best-choice Gaussian window to its superior treatment

  16. Approximate Bruechner orbitals in electron propagator calculations

    SciTech Connect

    Ortiz, J.V.

    1999-12-01

    Orbitals and ground-state correlation amplitudes from the so-called Brueckner doubles approximation of coupled-cluster theory provide a useful reference state for electron propagator calculations. An operator manifold with hold, particle, two-hole-one-particle and two-particle-one-hole components is chosen. The resulting approximation, third-order algebraic diagrammatic construction [2ph-TDA, ADC (3)] and 3+ methods. The enhanced versatility of this approximation is demonstrated through calculations on valence ionization energies, core ionization energies, electron detachment energies of anions, and on a molecule with partial biradical character, ozone.

  17. Intermediate Bandgap Solar Cells From Nanostructured Silicon

    SciTech Connect

    Black, Marcie

    2014-10-30

    This project aimed to demonstrate increased electronic coupling in silicon nanostructures relative to bulk silicon for the purpose of making high efficiency intermediate bandgap solar cells using silicon. To this end, we formed nanowires with controlled crystallographic orientation, small diameter, <111> sidewall faceting, and passivated surfaces to modify the electronic band structure in silicon by breaking down the symmetry of the crystal lattice. We grew and tested these silicon nanowires with <110>-growth axes, which is an orientation that should produce the coupling enhancement.

  18. Applied Routh approximation

    NASA Technical Reports Server (NTRS)

    Merrill, W. C.

    1978-01-01

    The Routh approximation technique for reducing the complexity of system models was applied in the frequency domain to a 16th order, state variable model of the F100 engine and to a 43d order, transfer function model of a launch vehicle boost pump pressure regulator. The results motivate extending the frequency domain formulation of the Routh method to the time domain in order to handle the state variable formulation directly. The time domain formulation was derived and a characterization that specifies all possible Routh similarity transformations was given. The characterization was computed by solving two eigenvalue-eigenvector problems. The application of the time domain Routh technique to the state variable engine model is described, and some results are given. Additional computational problems are discussed, including an optimization procedure that can improve the approximation accuracy by taking advantage of the transformation characterization.

  19. New coupling limits, dynamical symmetries and microscopic operators of IBM/TQM

    SciTech Connect

    Paar, V.

    1985-01-15

    A new particle-core basis having approximate supersymmetric (SUSY) features associated with SU(3) dynamical symmetry is introduced. The SUSY and CO-SUSY limits of IBFM/PTQM appear for the characteristic intermediate coupling strengths GAMMA/delta = +- (GAMMA/delta)/sub SUSY/. The CO-SUSY limit is a truncated analog of the Stephens rotation-aligned scheme. A paradox was found in the relation of the SUSY and truncated strong coupling (TSC) limits to the strong coupling limit of the Bohr-Mottelson model.

  20. Topics in Metric Approximation

    NASA Astrophysics Data System (ADS)

    Leeb, William Edward

    This thesis develops effective approximations of certain metrics that occur frequently in pure and applied mathematics. We show that distances that often arise in applications, such as the Earth Mover's Distance between two probability measures, can be approximated by easily computed formulas for a wide variety of ground distances. We develop simple and easily computed characterizations both of norms measuring a function's regularity -- such as the Lipschitz norm -- and of their duals. We are particularly concerned with the tensor product of metric spaces, where the natural notion of regularity is not the Lipschitz condition but the mixed Lipschitz condition. A theme that runs throughout this thesis is that snowflake metrics (metrics raised to a power less than 1) are often better-behaved than ordinary metrics. For example, we show that snowflake metrics on finite spaces can be approximated by the average of tree metrics with a distortion bounded by intrinsic geometric characteristics of the space and not the number of points. Many of the metrics for which we characterize the Lipschitz space and its dual are snowflake metrics. We also present applications of the characterization of certain regularity norms to the problem of recovering a matrix that has been corrupted by noise. We are able to achieve an optimal rate of recovery for certain families of matrices by exploiting the relationship between mixed-variable regularity conditions and the decay of a function's coefficients in a certain orthonormal basis.

  1. Hydroxyacetone production from C3 Criegee intermediates

    DOE PAGES

    Taatjes, Craig A.; Liu, Fang; Rotavera, Brandon; ...

    2016-12-21

    Hydroxyacetone (CH3C(O)CH2OH) is observed as a stable end product from reactions of the (CH3)2COO Criegee intermediate, acetone oxide, in a flow tube coupled with multiplexed photoionization mass spectrometer detection. In the experiment, the isomers at m/z = 74 are distinguished by their different photoionization spectra and reaction times. Hydroxyacetone is observed as a persistent signal at longer reaction times at a higher photoionization threshold of ca. 9.7 eV than Criegee intermediate and definitively identified by comparison with the known photoionization spectrum. Complementary electronic structure calculations reveal multiple possible reaction pathways for hydroxyacetone formation, including unimolecular isomerization via hydrogen atom transfermore » and –OH group migration as well as self-reaction of Criegee intermediates. Varying the concentration of Criegee intermediates suggests contributions from both unimolecular and self-reaction pathways to hydroxyacetone. As a result, the hydroxyacetone end product can provide an effective, stable marker for the production of transient Criegee intermediates in future studies of alkene ozonolysis.« less

  2. Hydroxyacetone Production From C3 Criegee Intermediates.

    PubMed

    Taatjes, Craig A; Liu, Fang; Rotavera, Brandon; Kumar, Manoj; Caravan, Rebecca; Osborn, David L; Thompson, Ward H; Lester, Marsha I

    2017-01-12

    Hydroxyacetone (CH3C(O)CH2OH) is observed as a stable end product from reactions of the (CH3)2COO Criegee intermediate, acetone oxide, in a flow tube coupled with multiplexed photoionization mass spectrometer detection. In the experiment, the isomers at m/z = 74 are distinguished by their different photoionization spectra and reaction times. Hydroxyacetone is observed as a persistent signal at longer reaction times at a higher photoionization threshold of ca. 9.7 eV than Criegee intermediate and definitively identified by comparison with the known photoionization spectrum. Complementary electronic structure calculations reveal multiple possible reaction pathways for hydroxyacetone formation, including unimolecular isomerization via hydrogen atom transfer and -OH group migration as well as self-reaction of Criegee intermediates. Varying the concentration of Criegee intermediates suggests contributions from both unimolecular and self-reaction pathways to hydroxyacetone. The hydroxyacetone end product can provide an effective, stable marker for the production of transient Criegee intermediates in future studies of alkene ozonolysis.

  3. Correlational and thermodynamic properties of finite-temperature electron liquids in the hypernetted-chain approximation

    NASA Astrophysics Data System (ADS)

    Tanaka, Shigenori

    2016-12-01

    Correlational and thermodynamic properties of homogeneous electron liquids at finite temperatures are theoretically analyzed in terms of dielectric response formalism with the hypernetted-chain (HNC) approximation and its modified version. The static structure factor and the local-field correction to describe the strong Coulomb-coupling effects beyond the random-phase approximation are self-consistently calculated through solution to integral equations in the paramagnetic (spin unpolarized) and ferromagnetic (spin polarized) states. In the ground state with the normalized temperature θ =0 , the present HNC scheme well reproduces the exchange-correlation energies obtained by quantum Monte Carlo (QMC) simulations over the whole fluid phase (the coupling constant rs≤100 ), i.e., within 1% and 2% deviations from putative best QMC values in the paramagnetic and ferromagnetic states, respectively. As compared with earlier studies based on the Singwi-Tosi-Land-Sjölander and modified convolution approximations, some improvements on the correlation energies and the correlation functions including the compressibility sum rule are found in the intermediate to strong coupling regimes. When applied to the electron fluids at intermediate Fermi degeneracies (θ ≈1 ), the static structure factors calculated in the HNC scheme show good agreements with the results obtained by the path integral Monte Carlo (PIMC) simulation, while a small negative region in the radial distribution function is observed near the origin, which may be associated with a slight overestimation for the exchange-correlation hole in the HNC approximation. The interaction energies are calculated for various combinations of density and temperature parameters ranging from strong to weak degeneracy and from weak to strong coupling, and the HNC values are then parametrized as functions of rs and θ. The HNC exchange-correlation free energies obtained through the coupling-constant integration show reasonable

  4. The Intermediate Neutrino Program

    SciTech Connect

    Adams, C.; et al.

    2015-03-23

    The US neutrino community gathered at the Workshop on the Intermediate Neutrino Program (WINP) at Brookhaven National Laboratory February 4-6, 2015 to explore opportunities in neutrino physics over the next five to ten years. Scientists from particle, astroparticle and nuclear physics participated in the workshop. The workshop examined promising opportunities for neutrino physics in the intermediate term, including possible new small to mid-scale experiments, US contributions to large experiments, upgrades to existing experiments, R&D plans and theory. The workshop was organized into two sets of parallel working group sessions, divided by physics topics and technology. Physics working groups covered topics on Sterile Neutrinos, Neutrino Mixing, Neutrino Interactions, Neutrino Properties and Astrophysical Neutrinos. Technology sessions were organized into Theory, Short-Baseline Accelerator Neutrinos, Reactor Neutrinos, Detector R&D and Source, Cyclotron and Meson Decay at Rest sessions.This report summarizes discussion and conclusions from the workshop.

  5. Intermediate water recovery system

    NASA Technical Reports Server (NTRS)

    Deckman, G.; Anderson, A. R. (Editor)

    1973-01-01

    A water recovery system for collecting, storing, and processing urine, wash water, and humidity condensates from a crew of three aboard a spacecraft is described. The results of a 30-day test performed on a breadboard system are presented. The intermediate water recovery system produced clear, sterile, water with a 96.4 percent recovery rate from the processed urine. Recommendations for improving the system are included.

  6. Modeling DNA Replication Intermediates

    SciTech Connect

    Broyde, S.; Roy, D.; Shapiro, R.

    1997-06-01

    While there is now available a great deal of information on double stranded DNA from X-ray crystallography, high resolution NMR and computer modeling, very little is known about structures that are representative of the DNA core of replication intermediates. DNA replication occurs at a single strand/double strand junction and bulged out intermediates near the junction can lead to frameshift mutations. The single stranded domains are particularly challenging. Our interest is focused on strategies for modeling the DNA of these types of replication intermediates. Modeling such structures presents special problems in addressing the multiple minimum problem and in treating the electrostatic component of the force field. We are testing a number of search strategies for locating low energy structures of these types and we are also investigating two different distance dependent dielectric functions in the coulombic term of the force field. We are studying both unmodified DNA and DNA damaged by aromatic amines, carcinogens present in the environment in tobacco smoke, barbecued meats and automobile exhaust. The nature of the structure adopted by the carcinogen modified DNA at the replication fork plays a key role in determining whether the carcinogen will cause a mutation during replication that can initiate the carcinogenic process. In the present work results are presented for unmodified DNA.

  7. Approximate option pricing

    SciTech Connect

    Chalasani, P.; Saias, I.; Jha, S.

    1996-04-08

    As increasingly large volumes of sophisticated options (called derivative securities) are traded in world financial markets, determining a fair price for these options has become an important and difficult computational problem. Many valuation codes use the binomial pricing model, in which the stock price is driven by a random walk. In this model, the value of an n-period option on a stock is the expected time-discounted value of the future cash flow on an n-period stock price path. Path-dependent options are particularly difficult to value since the future cash flow depends on the entire stock price path rather than on just the final stock price. Currently such options are approximately priced by Monte carlo methods with error bounds that hold only with high probability and which are reduced by increasing the number of simulation runs. In this paper the authors show that pricing an arbitrary path-dependent option is {number_sign}-P hard. They show that certain types f path-dependent options can be valued exactly in polynomial time. Asian options are path-dependent options that are particularly hard to price, and for these they design deterministic polynomial-time approximate algorithms. They show that the value of a perpetual American put option (which can be computed in constant time) is in many cases a good approximation to the value of an otherwise identical n-period American put option. In contrast to Monte Carlo methods, the algorithms have guaranteed error bounds that are polynormally small (and in some cases exponentially small) in the maturity n. For the error analysis they derive large-deviation results for random walks that may be of independent interest.

  8. Beyond the Kirchhoff approximation

    NASA Technical Reports Server (NTRS)

    Rodriguez, Ernesto

    1989-01-01

    The three most successful models for describing scattering from random rough surfaces are the Kirchhoff approximation (KA), the small-perturbation method (SPM), and the two-scale-roughness (or composite roughness) surface-scattering (TSR) models. In this paper it is shown how these three models can be derived rigorously from one perturbation expansion based on the extinction theorem for scalar waves scattering from perfectly rigid surface. It is also shown how corrections to the KA proportional to the surface curvature and higher-order derivatives may be obtained. Using these results, the scattering cross section is derived for various surface models.

  9. Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives.

    PubMed

    Del Bene, Janet E; Alkorta, Ibon; Elguero, José

    2009-01-13

    Ab initio EOM-CCSD and SOPPA calculations with the Ahlrichs (qzp,qz2p) basis set have been carried out to evaluate one-, two-, and three-bond spin-spin coupling constants for molecules HmXYHn and HmXYHn for X, Y = (13)C, (15)N, and (17)O, and selected (19)F-substituted derivatives. In the great majority of cases, EOM-CCSD one-bond C-C, C-N, C-O, C-F, N-N, N-O, and N-F coupling constants and three-bond F-F coupling constants are smaller in absolute value than the corresponding SOPPA coupling constants, with the EOM-CCSD values in better agreement with experimental data. SOPPA tends to significantly overestimate the absolute values of large one- and three-bond couplings involving fluorine. The majority of two-bond SOPPA coupling constants are in better agreement with experiment than EOM-CCSD, although differences between EOM-CCSD and experimental values are not dramatic. A statistical analysis of thirty EOM-CCSD and SOPPA coupling constants versus experimental coupling constants demonstrates that better agreement with experiment is found when EOM-CCSD is the computational method.

  10. An approximate Riemann solver for hypervelocity flows

    NASA Technical Reports Server (NTRS)

    Jacobs, Peter A.

    1991-01-01

    We describe an approximate Riemann solver for the computation of hypervelocity flows in which there are strong shocks and viscous interactions. The scheme has three stages, the first of which computes the intermediate states assuming isentropic waves. A second stage, based on the strong shock relations, may then be invoked if the pressure jump across either wave is large. The third stage interpolates the interface state from the two initial states and the intermediate states. The solver is used as part of a finite-volume code and is demonstrated on two test cases. The first is a high Mach number flow over a sphere while the second is a flow over a slender cone with an adiabatic boundary layer. In both cases the solver performs well.

  11. Hierarchical Approximate Bayesian Computation

    PubMed Central

    Turner, Brandon M.; Van Zandt, Trisha

    2013-01-01

    Approximate Bayesian computation (ABC) is a powerful technique for estimating the posterior distribution of a model’s parameters. It is especially important when the model to be fit has no explicit likelihood function, which happens for computational (or simulation-based) models such as those that are popular in cognitive neuroscience and other areas in psychology. However, ABC is usually applied only to models with few parameters. Extending ABC to hierarchical models has been difficult because high-dimensional hierarchical models add computational complexity that conventional ABC cannot accommodate. In this paper we summarize some current approaches for performing hierarchical ABC and introduce a new algorithm called Gibbs ABC. This new algorithm incorporates well-known Bayesian techniques to improve the accuracy and efficiency of the ABC approach for estimation of hierarchical models. We then use the Gibbs ABC algorithm to estimate the parameters of two models of signal detection, one with and one without a tractable likelihood function. PMID:24297436

  12. Approximate strip exchanging.

    PubMed

    Roy, Swapnoneel; Thakur, Ashok Kumar

    2008-01-01

    Genome rearrangements have been modelled by a variety of primitives such as reversals, transpositions, block moves and block interchanges. We consider such a genome rearrangement primitive Strip Exchanges. Given a permutation, the challenge is to sort it by using minimum number of strip exchanges. A strip exchanging move interchanges the positions of two chosen strips so that they merge with other strips. The strip exchange problem is to sort a permutation using minimum number of strip exchanges. We present here the first non-trivial 2-approximation algorithm to this problem. We also observe that sorting by strip-exchanges is fixed-parameter-tractable. Lastly we discuss the application of strip exchanges in a different area Optical Character Recognition (OCR) with an example.

  13. Hydraulic conductance and viscous coupling of three-phase layers in angular capillaries

    NASA Astrophysics Data System (ADS)

    Dehghanpour, H.; Aminzadeh, B.; Dicarlo, D. A.

    2011-06-01

    Predicting three-phase relative permeability by network models requires reliable models for hydraulic conductance of films and layers stabilized by capillary forces at the pore level. We solve the creeping flow approximation of the Navier-Stokes equation for stable wetting and intermediate layers in the corner of angular capillaries by using a continuity boundary condition at the layer interface. We find significant coupling between the condensed phases and calculate the generalized mobilities by solving cocurrent and countercurrent flow of wetting and intermediate layers. Finally, we present a simple heuristic model for the generalized mobilities as a function of the geometry and viscosity ratio.

  14. Approximate analytic solutions to the NPDD: Short exposure approximations

    NASA Astrophysics Data System (ADS)

    Close, Ciara E.; Sheridan, John T.

    2014-04-01

    There have been many attempts to accurately describe the photochemical processes that take places in photopolymer materials. As the models have become more accurate, solving them has become more numerically intensive and more 'opaque'. Recent models incorporate the major photochemical reactions taking place as well as the diffusion effects resulting from the photo-polymerisation process, and have accurately described these processes in a number of different materials. It is our aim to develop accessible mathematical expressions which provide physical insights and simple quantitative predictions of practical value to material designers and users. In this paper, starting with the Non-Local Photo-Polymerisation Driven Diffusion (NPDD) model coupled integro-differential equations, we first simplify these equations and validate the accuracy of the resulting approximate model. This new set of governing equations are then used to produce accurate analytic solutions (polynomials) describing the evolution of the monomer and polymer concentrations, and the grating refractive index modulation, in the case of short low intensity sinusoidal exposures. The physical significance of the results and their consequences for holographic data storage (HDS) are then discussed.

  15. Hybrid Approximate Message Passing

    NASA Astrophysics Data System (ADS)

    Rangan, Sundeep; Fletcher, Alyson K.; Goyal, Vivek K.; Byrne, Evan; Schniter, Philip

    2017-09-01

    The standard linear regression (SLR) problem is to recover a vector $\\mathbf{x}^0$ from noisy linear observations $\\mathbf{y}=\\mathbf{Ax}^0+\\mathbf{w}$. The approximate message passing (AMP) algorithm recently proposed by Donoho, Maleki, and Montanari is a computationally efficient iterative approach to SLR that has a remarkable property: for large i.i.d.\\ sub-Gaussian matrices $\\mathbf{A}$, its per-iteration behavior is rigorously characterized by a scalar state-evolution whose fixed points, when unique, are Bayes optimal. AMP, however, is fragile in that even small deviations from the i.i.d.\\ sub-Gaussian model can cause the algorithm to diverge. This paper considers a "vector AMP" (VAMP) algorithm and shows that VAMP has a rigorous scalar state-evolution that holds under a much broader class of large random matrices $\\mathbf{A}$: those that are right-rotationally invariant. After performing an initial singular value decomposition (SVD) of $\\mathbf{A}$, the per-iteration complexity of VAMP can be made similar to that of AMP. In addition, the fixed points of VAMP's state evolution are consistent with the replica prediction of the minimum mean-squared error recently derived by Tulino, Caire, Verd\\'u, and Shamai. The effectiveness and state evolution predictions of VAMP are confirmed in numerical experiments.

  16. Countably QC-Approximating Posets

    PubMed Central

    Mao, Xuxin; Xu, Luoshan

    2014-01-01

    As a generalization of countably C-approximating posets, the concept of countably QC-approximating posets is introduced. With the countably QC-approximating property, some characterizations of generalized completely distributive lattices and generalized countably approximating posets are given. The main results are as follows: (1) a complete lattice is generalized completely distributive if and only if it is countably QC-approximating and weakly generalized countably approximating; (2) a poset L having countably directed joins is generalized countably approximating if and only if the lattice σc(L)op of all σ-Scott-closed subsets of L is weakly generalized countably approximating. PMID:25165730

  17. Investigating changes in North Pacific intermediate water during the last 4 million years

    NASA Astrophysics Data System (ADS)

    Ramirez, B.; Ford, H. L.; Ross, C.

    2015-12-01

    In the ocean, intermediate and deep water circulation is extremely important because it transports heat and nutrients globally. The Pliocene warm period is an optimal time in Earth's history to study how intermediate and deep water circulation functions during globally warm periods. Here we use an Ocean Drilling Program (ODP) marine sediment core from the California Margin to investigate changes in intermediate water during the last 4 million years. The benthic foraminifera Uvigerina spp. were picked from ODP Site 1014A core samples, then crushed and chemically cleaned. Using the Inductively Coupled Plasma-Mass Spectrometer (ICP-MS), Mg/Ca and Li/Mg ratios were measured and converted to bottom water temperatures. These temperatures and the previously published δ18O of benthic foraminifera (Kwiek and Ravelo, 1999) were used to calculate the δ18O of seawater. Reconstructed temperatures during the Plio-Pleistocene are ~2°C, which is cooler than modern temperature (~4°C). As the California Margin is a highly productive region, the Plio-Pleistocene cooler than modern temperatures could be due to post-depositional processes within the sediment as we would expect warmer temperatures during the warm Pliocene in comparison to modern; for this reason, we interpret relative change in temperature and δ18O of seawater changes over the Plio-Pleistocene. Results show that intermediate water during the Pliocene was warmer than Pleistocene. Mg/Ca and Li/Mg-derived δ18O of seawater records increase at ~3100 kyrs, suggesting an increase in ice volume consistent with initiation of Northern Hemisphere Glaciation. To isolate local changes in δ18O of seawater, we used available deep Pacific δ18O of seawater records to approximate for changes in mean δ18O of seawater related to Northern Hemisphere Glaciation. Local δ18O of seawater show that intermediate water during the Pliocene was fresher than in the Pleistocene.

  18. Stochastic population dynamics: The Poisson approximation

    NASA Astrophysics Data System (ADS)

    Solari, Hernán G.; Natiello, Mario A.

    2003-03-01

    We introduce an approximation to stochastic population dynamics based on almost independent Poisson processes whose parameters obey a set of coupled ordinary differential equations. The approximation applies to systems that evolve in terms of events such as death, birth, contagion, emission, absorption, etc., and we assume that the event-rates satisfy a generalized mass-action law. The dynamics of the populations is then the result of the projection from the space of events into the space of populations that determine the state of the system (phase space). The properties of the Poisson approximation are studied in detail. Especially, error bounds for the moment generating function and the generating function receive particular attention. The deterministic approximation for the population fractions and the Langevin-type approximation for the fluctuations around the mean value are recovered within the framework of the Poisson approximation as particular limit cases. However, the proposed framework allows to treat other limit cases and general situations with small populations that lie outside the scope of the standard approaches. The Poisson approximation can be viewed as a general (numerical) integration scheme for this family of problems in population dynamics.

  19. Approximations for the free evolution of self-gravitating quantum particles

    NASA Astrophysics Data System (ADS)

    Großardt, André

    2016-08-01

    The evolution of the center-of-mass wave function for a mesoscopic particle according to the Schrödinger-Newton equation can be approximated by a harmonic potential if the wave function is narrow compared to the size of the mesoscopic particle. It was noticed by Colin et al. [Phys. Rev. A 93, 062102 (2016).], 10.1103/PhysRevA.93.062102 that, in the regime where self-gravitational effects are weak, intermediate and wider wave functions may be approximated by a harmonic potential as well but with a width-dependent coupling, leading to a time evolution that is determined only by a differential equation for the width of a Gaussian wave function as a single parameter. Such an approximation results in considerably less computational effort in order to predict the self-gravitational effects on the wave-function dynamics. Here, we provide an alternative approach to this kind of approximation, including a rigorous derivation of the equations of motion for an initially Gaussian wave packet under the assumption that its shape is conserved. Our result deviates to some degree from the result by Colin et al. [Phys. Rev. A 93, 062102 (2016).], 10.1103/PhysRevA.93.062102, specifically in the limit of wide wave functions.

  20. Fast approximate stochastic tractography.

    PubMed

    Iglesias, Juan Eugenio; Thompson, Paul M; Liu, Cheng-Yi; Tu, Zhuowen

    2012-01-01

    Many different probabilistic tractography methods have been proposed in the literature to overcome the limitations of classical deterministic tractography: (i) lack of quantitative connectivity information; and (ii) robustness to noise, partial volume effects and selection of seed region. However, these methods rely on Monte Carlo sampling techniques that are computationally very demanding. This study presents an approximate stochastic tractography algorithm (FAST) that can be used interactively, as opposed to having to wait several minutes to obtain the output after marking a seed region. In FAST, tractography is formulated as a Markov chain that relies on a transition tensor. The tensor is designed to mimic the features of a well-known probabilistic tractography method based on a random walk model and Monte-Carlo sampling, but can also accommodate other propagation rules. Compared to the baseline algorithm, our method circumvents the sampling process and provides a deterministic solution at the expense of partially sacrificing sub-voxel accuracy. Therefore, the method is strictly speaking not stochastic, but provides a probabilistic output in the spirit of stochastic tractography methods. FAST was compared with the random walk model using real data from 10 patients in two different ways: 1. the probability maps produced by the two methods on five well-known fiber tracts were directly compared using metrics from the image registration literature; and 2. the connectivity measurements between different regions of the brain given by the two methods were compared using the correlation coefficient ρ. The results show that the connectivity measures provided by the two algorithms are well-correlated (ρ = 0.83), and so are the probability maps (normalized cross correlation 0.818 ± 0.081). The maps are also qualitatively (i.e., visually) very similar. The proposed method achieves a 60x speed-up (7 s vs. 7 min) over the Monte Carlo sampling scheme, therefore

  1. Approximate gauge symmetry of composite vector bosons

    NASA Astrophysics Data System (ADS)

    Suzuki, Mahiko

    2010-08-01

    It can be shown in a solvable field theory model that the couplings of the composite vector bosons made of a fermion pair approach the gauge couplings in the limit of strong binding. Although this phenomenon may appear accidental and special to the vector bosons made of a fermion pair, we extend it to the case of bosons being constituents and find that the same phenomenon occurs in a more intriguing way. The functional formalism not only facilitates computation but also provides us with a better insight into the generating mechanism of approximate gauge symmetry, in particular, how the strong binding and global current conservation conspire to generate such an approximate symmetry. Remarks are made on its possible relevance or irrelevance to electroweak and higher symmetries.

  2. Intermediate inputs and economic productivity.

    PubMed

    Baptist, Simon; Hepburn, Cameron

    2013-03-13

    Many models of economic growth exclude materials, energy and other intermediate inputs from the production function. Growing environmental pressures and resource prices suggest that this may be increasingly inappropriate. This paper explores the relationship between intermediate input intensity, productivity and national accounts using a panel dataset of manufacturing subsectors in the USA over 47 years. The first contribution is to identify sectoral production functions that incorporate intermediate inputs, while allowing for heterogeneity in both technology and productivity. The second contribution is that the paper finds a negative correlation between intermediate input intensity and total factor productivity (TFP)--sectors that are less intensive in their use of intermediate inputs have higher productivity. This finding is replicated at the firm level. We propose tentative hypotheses to explain this association, but testing and further disaggregation of intermediate inputs is left for further work. Further work could also explore more directly the relationship between material inputs and economic growth--given the high proportion of materials in intermediate inputs, the results in this paper are suggestive of further work on material efficiency. Depending upon the nature of the mechanism linking a reduction in intermediate input intensity to an increase in TFP, the implications could be significant. A third contribution is to suggest that an empirical bias in productivity, as measured in national accounts, may arise due to the exclusion of intermediate inputs. Current conventions of measuring productivity in national accounts may overstate the productivity of resource-intensive sectors relative to other sectors.

  3. [Intermediate endpoints in clinical research].

    PubMed

    Peters, Sanne A E; Groenwold, Rolf H H; Bots, Michiel L

    2013-01-01

    An intermediate variable such as blood pressure is part of the causal pathway of mechanisms to a clinical outcome, e.g. myocardial infarction. An intervention affects a clinical outcome through its effect on that intermediate variable. In studies designed to assess the effects of interventions an intermediate variable may be used as surrogate for clinical outcomes. Such an endpoint is also known as an intermediate endpoint. Intervention studies with intermediate endpoints are commonly performed in medical research to evaluate the effects of an intervention on clinical outcomes. Intervention studies with an intermediate endpoint are conducted in a smaller study population and with a shorter duration of follow-up than studies using clinical outcomes. An intermediate variable is not eligible as an intermediate endpoint when the intervention also affects other biological mechanisms that subsequently affect the clinical endpoint. Due to a smaller sample size and shorter study duration, side effects of intervention are more difficult to evaluate in studies with an intermediate endpoint than in studies with clinical endpoints.

  4. An Approximate Newton Method for Coupled Nonlinear Systems.

    DTIC Science & Technology

    1984-02-01

    ANM that, at the solution zo, d, = -(Nt - Nv) - 1N.S, d,= -1- (No - N.v)-N.t. Combining these results gives the following: Lamna Ui. At the solution z...most cases is much less than 1. Therefore, to simplify the analysis, we shall take c 0 from now on. This assumption should have a relatively minor

  5. Coupling of the Matched Gravity and Electromagnetic Fields of the Sun with Jupiter and its Moons Together in Nearest Portion of Jupiter's Orbit to the Sun as the Main Cause of the Peak of Approximately 11 Yearly Solar Cycles and Hazards from Solar Storms

    NASA Astrophysics Data System (ADS)

    Gholibeigian, Kazem; Gholibeigian, Hassan

    2016-04-01

    On March 13, 1989 the entire province of Quebec Blackout by solar storm during solar cycle 22. The solar storm of 1859, also known as the Carrington event, was a powerful geomagnetic solar storm during solar cycle 10. The solar storm of 2012 during solar cycle 24 was of similar magnitude, but it passed Earth's orbit without striking the plane. All of these solar storms occurred in the peak of 11 yearly solar cycles. In this way, the White House in its project which is focusing on hazards from solar system, in a new strategy and action plan to increase protection from damaging solar emissions, should focus on coupling of the matched Gravity and Electromagnetic Fields)GEFs) of the Sun with Jupiter and its moons together. On the other hand, in solar system, the Jupiter's gravity has largest effect to the Sun's core and its dislocation, because the gravity force between the Jupiter and the Sun is 11.834 times, In addition overlapping of the solar cycles with the Jupiter's orbit period is 11.856 years. These observable factors lead us to the effect of the Jupiter and Sun gravity fields coupling as the main cause of the approximately 11 years duration for solar cycles. Its peak in each cycle is when the Jupiter is in nearest portion to the Sun in its orbit. In this way, the other planets in their coupling with Sun help to the variations and strengthening solar cycles. [Gholibeigian, 7/24/2015http://adsabs.harvard.edu/abs/2014EGU]. In other words, the both matched GEFs are generating by the large scale forced convection system inside the stars and planets [Gholibeigian et. al, AGU Fall Meeting 2015]. These two fields are couple and strengthening each other. The Jupiter with its 67 moons generate the largest coupled and matched GEFs in its core and consequently strongest effect on the Sun's core. Generation and coupling of the Jupiter's GEFs with its moons like Europa, Io and Ganymede make this planet of thousands of times brighter and many times bigger than Earth as the

  6. Intermediate BL Lac objects

    NASA Astrophysics Data System (ADS)

    Bondi, M.; Marchã, M. J. M.; Dallacasa, D.; Stanghellini, C.

    2001-08-01

    The 200-mJy sample, defined by Marchã et al., contains about 60 nearby, northern, flat-spectrum radio sources. In particular, the sample has proved effective at finding nearby radio-selected BL Lac objects with radio luminosities comparable to those of X-ray-selected objects, and low-luminosity flat-spectrum weak emission-line radio galaxies (WLRGs). The 200-mJy sample contains 23 BL Lac objects (including 6 BL Lac candidates) and 19 WLRGs. We will refer to these subsamples as the 200-mJy BL Lac sample and the 200-mJy WLRG sample, respectively. We have started a systematic analysis of the morphological pc-scale properties of the 200-mJy radio sources using VLBI observations. This paper presents VLBI observations at 5 and 1.6GHz of 14 BL Lac objects and WLRGs selected from the 200-mJy sample. The pc-scale morphology of these objects is briefly discussed. We derive the radio beaming parameters of the 200-mJy BL Lac objects and WLRGs and compare them with those of other BL Lac samples and with a sample of FR I radio galaxies. The overall broad-band radio, optical and X-ray properties of the 200-mJy BL Lac sample are discussed and compared with those of other BL Lac samples, radio- and X-ray-selected. We find that the 200-mJy BL Lac objects fill the gap between HBL and LBL objects in the colour-colour plot, and have intermediate αXOX as expected in the spectral energy distribution unification scenario. Finally, we briefly discuss the role of the WLRGs.

  7. DALI: Derivative Approximation for LIkelihoods

    NASA Astrophysics Data System (ADS)

    Sellentin, Elena

    2015-07-01

    DALI (Derivative Approximation for LIkelihoods) is a fast approximation of non-Gaussian likelihoods. It extends the Fisher Matrix in a straightforward way and allows for a wider range of posterior shapes. The code is written in C/C++.

  8. On the Character of the Zeros of Polynomials Relevant to the Small Curvature Approximation in Asymptotic Diffraction Theory

    NASA Technical Reports Server (NTRS)

    Pogorzelski, Ronald J.

    1995-01-01

    In dealing with the problem of estimating the high frequency coupling between two antennas mounted on a non-metallic aircraft skin, one is faced with approximation of the spectral integrals representing the propagation of rays along the geodesics of the surface between the antennas. When the antennas are sufficiently separated, the integrals can be conveniently represented as a rapidly convergent residue series. On the other hand, when the antennas are in close proximity, the residue series fails to converge rapidly and a power series representation proves to be efficacious. [Paknys and Wang, IEEE Trans. AP-35(3), 1987, 293-298]. When the effective surface impedance is not small, an intermediate region of separation appears in which neither the residue series nor the power series is effective. Recently, an asymptotic formalism was presented [Pogorzelski, National Radio Science Meeting, Boulder, CO, January 1995] which extends the earlier work of Bremmer [IRE Trans. AP-6, 1958, 267-272] and Wait curvature approximation' to the case of general (non-azimuthal) ray directions on the surface of a cylinder (excluding only axial propagation). Based on the formulation of Pearson [Radio Sci. 21(4), 1986] this asymptotic formalism provided a means of approximating the spectral integrals in the intermediate region of separation.

  9. On the Character of the Zeros of Polynomials Relevant to the Small Curvature Approximation in Asymptotic Diffraction Theory

    NASA Technical Reports Server (NTRS)

    Pogorzelski, Ronald J.

    1995-01-01

    In dealing with the problem of estimating the high frequency coupling between two antennas mounted on a non-metallic aircraft skin, one is faced with approximation of the spectral integrals representing the propagation of rays along the geodesics of the surface between the antennas. When the antennas are sufficiently separated, the integrals can be conveniently represented as a rapidly convergent residue series. On the other hand, when the antennas are in close proximity, the residue series fails to converge rapidly and a power series representation proves to be efficacious. [Paknys and Wang, IEEE Trans. AP-35(3), 1987, 293-298]. When the effective surface impedance is not small, an intermediate region of separation appears in which neither the residue series nor the power series is effective. Recently, an asymptotic formalism was presented [Pogorzelski, National Radio Science Meeting, Boulder, CO, January 1995] which extends the earlier work of Bremmer [IRE Trans. AP-6, 1958, 267-272] and Wait curvature approximation' to the case of general (non-azimuthal) ray directions on the surface of a cylinder (excluding only axial propagation). Based on the formulation of Pearson [Radio Sci. 21(4), 1986] this asymptotic formalism provided a means of approximating the spectral integrals in the intermediate region of separation.

  10. Taylor Approximations and Definite Integrals

    ERIC Educational Resources Information Center

    Gordon, Sheldon P.

    2007-01-01

    We investigate the possibility of approximating the value of a definite integral by approximating the integrand rather than using numerical methods to approximate the value of the definite integral. Particular cases considered include examples where the integral is improper, such as an elliptic integral. (Contains 4 tables and 2 figures.)

  11. Taylor Approximations and Definite Integrals

    ERIC Educational Resources Information Center

    Gordon, Sheldon P.

    2007-01-01

    We investigate the possibility of approximating the value of a definite integral by approximating the integrand rather than using numerical methods to approximate the value of the definite integral. Particular cases considered include examples where the integral is improper, such as an elliptic integral. (Contains 4 tables and 2 figures.)

  12. Approximate equilibria for Bayesian games

    NASA Astrophysics Data System (ADS)

    Mallozzi, Lina; Pusillo, Lucia; Tijs, Stef

    2008-07-01

    In this paper the problem of the existence of approximate equilibria in mixed strategies is central. Sufficient conditions are given under which approximate equilibria exist for non-finite Bayesian games. Further one possible approach is suggested to the problem of the existence of approximate equilibria for the class of multicriteria Bayesian games.

  13. Printing. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Seivert, Chester

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 13 terminal objectives for an intermediate printing course. The materials were developed for a two-semester (3 hours daily) course with specialized classroom, shop, and practical experiences designed to enable the student to develop proficiency…

  14. Masonry. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Thompson, Moses

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 13 terminal objectives for an intermediate masonry course. These materials, developed for a two-semester (3 hours daily) course, are designed to provide the student with the skills and knowledge necessary for entry level employment in the field…

  15. Dee-Mack Intermediate School

    ERIC Educational Resources Information Center

    Northwest Evaluation Association, 2012

    2012-01-01

    Frank Reliford, the Principal at Dee-Mack Intermediate since 2005, is familiar to almost every child in the community. 260 Students attend Reliford's school, and their status is a point of pride: Dee-Mack Intermediate is consistently one of the highest performing schools in the state. The change in student performance correlates to the…

  16. Welding. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Vincent, Kenneth

    Several intermediate performance objectives and corresponding criterion measures are listed for each of nine terminal objectives for an intermediate welding course. The materials were developed for a 36-week (3 hours daily) course designed to prepare the student for employment in the field of welding. Electric welding and specialized (TIG & MIG)…

  17. Printing. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Seivert, Chester

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 13 terminal objectives for an intermediate printing course. The materials were developed for a two-semester (3 hours daily) course with specialized classroom, shop, and practical experiences designed to enable the student to develop proficiency…

  18. Intermediate dosimetric quantities.

    PubMed

    Kellerer, A M; Hahn, K; Rossi, H H

    1992-04-01

    The transfer of energy from ionizing radiation to matter involves a series of steps. In wide ranges of their energy spectra photons and neutrons transfer energy to an irradiated medium almost exclusively by the production of charged particles which ionize and thereby produce electrons that can ionize in turn. The examination of these processes leads to a series of intermediate quantities. One of these is kerma, which has long been employed as a measure of the energy imparted in the first of the interactions. It depends only on the fluence of uncharged particles and is therefore--unlike absorbed dose and electron fluence--insensitive to local differences of receptor geometry and composition. An analogous quantity for charged-particle fields, cema (converted energy per unit mass), is defined, which quantifies the energy imparted in terms of the interactions of charged particles, disregarding energy dissipation by secondary electrons. Cema can be expressed as an integral over the fluence of ions times their stopping power. However, complications arise when the charged particles are electrons, and when their fluence cannot be separated from that of the secondaries. The resulting difficulty can be circumvented by the definition of reduced cema. This quantity corresponds largely to the concept employed in the cavity theory of Spencer and Attix. In reduced cema not all secondary electrons but all electrons below a chosen cutoff energy, delta, are considered to be absorbed locally. When the cutoff energy is reduced, cema approaches absorbed dose and thereby becomes sensitive to highly local differences in geometry or composition. With larger values of delta, reduced cema is a useful parameter to specify the dose-generating potential of a charged-particle field 'free in air' or in vacuo. It is nearly equal to the mean absorbed dose in a sphere with radius equal to the range of electrons of energy delta. Reduced cema is a function of the fluence at the specified location at

  19. Quasiadiabatic Grover search via the Wentzel-Kramers-Brillouin approximation

    NASA Astrophysics Data System (ADS)

    Muthukrishnan, Siddharth; Lidar, Daniel A.

    2017-07-01

    In various applications one is interested in quantum dynamics at intermediate evolution times, for which the adiabatic approximation is inadequate. Here we develop a quasiadiabatic approximation based on the WKB method, designed to work for such intermediate evolution times. We apply it to the problem of a single qubit in a time-varying magnetic field, and to the Hamiltonian Grover search problem, and show that already at first order the quasiadiabatic WKB captures subtle features of the dynamics that are missed by the adiabatic approximation. However, we also find that the method is sensitive to the type of interpolation schedule used in the Grover problem and can give rise to nonsensical results for the wrong schedule. Conversely, it reproduces the quadratic Grover speedup when the well-known optimal schedule is used.

  20. Dwarf nova outbursts in intermediate polars

    NASA Astrophysics Data System (ADS)

    Hameury, J.-M.; Lasota, J.-P.

    2017-06-01

    Context. The disc instability model (DIM) has been very successful in explaining the dwarf nova outbursts observed in cataclysmic variables. When, as in intermediate polars, the accreting white dwarf is magnetised, the disc is truncated at the magnetospheric radius, but for mass-transfer rates corresponding to the thermal-viscous instability such systems should still exhibit dwarf-nova outbursts. Yet, the majority of intermediate polars, in which the magnetic field is not large enough to completely disrupt the accretion disc, seem to be stable, and the rare observed outbursts, in particular in systems with long orbital periods, are much shorter than normal dwarf-nova outbursts. Aims: We investigate the predictions of the disc instability model for intermediate polars in order to determine which of the observed properties of these systems can be explained by the DIM. Methods: We use our numerical code for the time evolution of accretion discs, modified to include the effects of the magnetic field, with constant or variable mass transfer from the secondary star. Results: We show that intermediate polars have mass transfer low enough and magnetic fields large enough to keep the accretion disc stable on the cold equilibrium branch. We show that the infrequent and short outbursts observed in long-period systems, such as, for example, TV Col, cannot be attributed to the thermal-viscous instability of the accretion disc, but instead have to be triggered by an enhanced mass-transfer from the secondary, or, more likely, by some instability coupling the white dwarf magnetic field with that generated by the magnetorotational instability operating in the accretion disc. Longer outbursts (a few days) could result from the disc instability.

  1. Intermediate-statistics spin waves

    NASA Astrophysics Data System (ADS)

    Dai, Wu-Sheng; Xie, Mi

    2009-04-01

    In this paper, we show that spin waves, the elementary excitation of the Heisenberg magnetic system, obey a kind of intermediate statistics with a finite maximum occupation number n. We construct an operator realization for the intermediate statistics obeyed by magnons, the quantized spin waves, and then construct a corresponding intermediate-statistics realization for the angular momentum algebra in terms of the creation and annihilation operators of the magnons. In other words, instead of the Holstein-Primakoff representation, a bosonic representation subject to a constraint on the occupation number, we present an intermediate-statistics representation with no constraints. In this realization, the maximum occupation number is naturally embodied in the commutation relation of creation and annihilation operators, while the Holstein-Primakoff representation is a bosonic operator relation with an additional putting-in-by-hand restriction on the occupation number. We deduce the intermediate-statistics distribution function for magnons from the intermediate-statistics commutation relation of the creation and annihilation operators directly, which is a modified Bose-Einstein distribution. On the basis of these results, we calculate the dispersion relations for ferromagnetic and antiferromagnetic spin waves. The relations between the intermediate statistics that magnons obey and the other two important kinds of intermediate statistics, Haldane-Wu statistics and the fractional statistics of anyons, are discussed. We also compare the spectrum of the intermediate-statistics spin wave with the exact solution of the one-dimensional s = 1/2 Heisenberg model, which is obtained by the Bethe ansatz method. For ferromagnets, we take the contributions from the interaction between magnons (the quartic contribution), the next-to-nearest-neighbor interaction, and the dipolar interaction into account for comparison with the experiment.

  2. Improved approximations for control augmented structural synthesis

    NASA Technical Reports Server (NTRS)

    Thomas, H. L.; Schmit, L. A.

    1990-01-01

    A methodology for control-augmented structural synthesis is presented for structure-control systems which can be modeled as an assemblage of beam, truss, and nonstructural mass elements augmented by a noncollocated direct output feedback control system. Truss areas, beam cross sectional dimensions, nonstructural masses and rotary inertias, and controller position and velocity gains are treated simultaneously as design variables. The structural mass and a control-system performance index can be minimized simultaneously, with design constraints placed on static stresses and displacements, dynamic harmonic displacements and forces, structural frequencies, and closed-loop eigenvalues and damping ratios. Intermediate design-variable and response-quantity concepts are used to generate new approximations for displacements and actuator forces under harmonic dynamic loads and for system complex eigenvalues. This improves the overall efficiency of the procedure by reducing the number of complete analyses required for convergence. Numerical results which illustrate the effectiveness of the method are given.

  3. Improved approximations for control augmented structural synthesis

    NASA Technical Reports Server (NTRS)

    Thomas, H. L.; Schmit, L. A.

    1990-01-01

    A methodology for control-augmented structural synthesis is presented for structure-control systems which can be modeled as an assemblage of beam, truss, and nonstructural mass elements augmented by a noncollocated direct output feedback control system. Truss areas, beam cross sectional dimensions, nonstructural masses and rotary inertias, and controller position and velocity gains are treated simultaneously as design variables. The structural mass and a control-system performance index can be minimized simultaneously, with design constraints placed on static stresses and displacements, dynamic harmonic displacements and forces, structural frequencies, and closed-loop eigenvalues and damping ratios. Intermediate design-variable and response-quantity concepts are used to generate new approximations for displacements and actuator forces under harmonic dynamic loads and for system complex eigenvalues. This improves the overall efficiency of the procedure by reducing the number of complete analyses required for convergence. Numerical results which illustrate the effectiveness of the method are given.

  4. Combining global and local approximations

    NASA Technical Reports Server (NTRS)

    Haftka, Raphael T.

    1991-01-01

    A method based on a linear approximation to a scaling factor, designated the 'global-local approximation' (GLA) method, is presented and shown capable of extending the range of usefulness of derivative-based approximations to a more refined model. The GLA approach refines the conventional scaling factor by means of a linearly varying, rather than constant, scaling factor. The capabilities of the method are demonstrated for a simple beam example with a crude and more refined FEM model.

  5. Combining global and local approximations

    SciTech Connect

    Haftka, R.T. )

    1991-09-01

    A method based on a linear approximation to a scaling factor, designated the 'global-local approximation' (GLA) method, is presented and shown capable of extending the range of usefulness of derivative-based approximations to a more refined model. The GLA approach refines the conventional scaling factor by means of a linearly varying, rather than constant, scaling factor. The capabilities of the method are demonstrated for a simple beam example with a crude and more refined FEM model. 6 refs.

  6. Condensed phase electron transfer beyond the Condon approximation

    NASA Astrophysics Data System (ADS)

    Mavros, Michael G.; Hait, Diptarka; Van Voorhis, Troy

    2016-12-01

    Condensed phase electron transfer problems are often simplified by making the Condon approximation: the approximation that the coupling connecting two charge-transfer diabatic states is a constant. Unfortunately, the Condon approximation does not predict the existence of conical intersections, which are ubiquitous in both gas-phase and condensed-phase photochemical dynamics. In this paper, we develop a formalism to treat condensed-phase dynamics beyond the Condon approximation. We show that even for an extremely simple test system, hexaaquairon(ii)/hexaaquairon(iii) self-exchange in water, the electronic coupling is expected to fluctuate rapidly and non-Condon effects must be considered to obtain quantitatively accurate ultrafast nonequilibrium dynamics. As diabatic couplings are expected to fluctuate substantially in many condensed-phase electron transfer systems, non-Condon effects may be essential to quantitatively capture accurate short-time dynamics.

  7. Intermediate Lexicon for Information Science. A Feasibility Study. Final Report.

    ERIC Educational Resources Information Center

    Horsnell, Verina

    An intermediate lexicon is described that employs a technique which allows, for a given subject area, the automatic translation of subject indexing from one indexing scheme into another. The lexicon was structured according to the principles of faceted classification and contained approximately 1,000 entries covering the field of library and…

  8. Phenomenological applications of rational approximants

    NASA Astrophysics Data System (ADS)

    Gonzàlez-Solís, Sergi; Masjuan, Pere

    2016-08-01

    We illustrate the powerfulness of Padé approximants (PAs) as a summation method and explore one of their extensions, the so-called quadratic approximant (QAs), to access both space- and (low-energy) time-like (TL) regions. As an introductory and pedagogical exercise, the function 1 zln(1 + z) is approximated by both kind of approximants. Then, PAs are applied to predict pseudoscalar meson Dalitz decays and to extract Vub from the semileptonic B → πℓνℓ decays. Finally, the π vector form factor in the TL region is explored using QAs.

  9. Recent advances in approximation concepts for optimum structural design

    NASA Technical Reports Server (NTRS)

    Barthelemy, J.-F. M.; Haftka, R. T.

    1993-01-01

    The basic approximation concepts used in structural optimization are reviewed. Some of the most recent developments in that area since the introduction of the concept in the mid-seventies are discussed. The paper distinguishes between local, medium-range, and global approximations; it covers functions approximations and problem approximations. It shows that, although the lack of comparative data established on reference test cases prevents an accurate assessment, there have been significant improvements. The largest number of developments have been in the areas of local function approximations and use of intermediate variable and response quantities. It also appears that some new methodologies are emerging which could greatly benefit from the introduction of new computer architecture.

  10. Recent advances in approximation concepts for optimum structural design

    NASA Technical Reports Server (NTRS)

    Barthelemy, Jean-Francois M.; Haftka, Raphael T.

    1991-01-01

    The basic approximation concepts used in structural optimization are reviewed. Some of the most recent developments in that area since the introduction of the concept in the mid-seventies are discussed. The paper distinguishes between local, medium-range, and global approximations; it covers functions approximations and problem approximations. It shows that, although the lack of comparative data established on reference test cases prevents an accurate assessment, there have been significant improvements. The largest number of developments have been in the areas of local function approximations and use of intermediate variable and response quantities. It also appears that some new methodologies are emerging which could greatly benefit from the introduction of new computer architecture.

  11. Intermediate care for older people.

    PubMed

    Logan, Pip; Stoner-Hobbs, Val; McCloughry, Helen; Foster, Carol; Fitzsimmons, Dwane; Williams, Jo; Spencer, Pamela; Robertson, Kate; Gladman, John

    2007-06-01

    Up to 40 per cent of older people do not go to hospital after calling an emergency ambulance and until recently were not referred on to any other community services. This article describes how a multidisciplinary working group developed and evaluated a protocol to enable older people to be referred to intermediate care services after calling an emergency ambulance. A total of 54 patients were monitored after referral to intermediate care to assess adherence to the protocol and outcomes.

  12. Relativistic Random Phase Approximation At Finite Temperature

    SciTech Connect

    Niu, Y. F.; Paar, N.; Vretenar, D.; Meng, J.

    2009-08-26

    The fully self-consistent finite temperature relativistic random phase approximation (FTRRPA) has been established in the single-nucleon basis of the temperature dependent Dirac-Hartree model (FTDH) based on effective Lagrangian with density dependent meson-nucleon couplings. Illustrative calculations in the FTRRPA framework show the evolution of multipole responses of {sup 132}Sn with temperature. With increased temperature, in both monopole and dipole strength distributions additional transitions appear in the low energy region due to the new opened particle-particle and hole-hole transition channels.

  13. PLASIM-GENIE v1.0: a new intermediate complexity AOGCM

    NASA Astrophysics Data System (ADS)

    Holden, Philip B.; Edwards, Neil R.; Fraedrich, Klaus; Kirk, Edilbert; Lunkeit, Frank; Zhu, Xiuhua

    2016-09-01

    We describe the development, tuning and climate of Planet Simulator (PLASIM)-Grid-ENabled Integrated Earth system model (GENIE), a new intermediate complexity Atmosphere-Ocean General Circulation Model (AOGCM), built by coupling the Planet Simulator to the ocean, sea-ice and land-surface components of the GENIE Earth system model. PLASIM-GENIE supersedes GENIE-2, a coupling of GENIE to the Reading Intermediate General Circulation Model (IGCM). The primitive-equation atmosphere includes chaotic, three-dimensional (3-D) motion and interactive radiation and clouds, and dominates the computational load compared to the relatively simpler frictional-geostrophic ocean, which neglects momentum advection. The model is most appropriate for long-timescale or large ensemble studies where numerical efficiency is prioritised, but lack of data necessitates an internally consistent, coupled calculation of both oceanic and atmospheric fields. A 1000-year simulation with PLASIM-GENIE requires approximately 2 weeks on a single node of a 2.1 GHz AMD 6172 CPU. We demonstrate the tractability of PLASIM-GENIE ensembles by deriving a subjective tuning of the model with a 50-member ensemble of 1000-year simulations. The simulated climate is presented considering (i) global fields of seasonal surface air temperature, precipitation, wind, solar and thermal radiation, with comparisons to reanalysis data; (ii) vegetation carbon, soil moisture and aridity index; and (iii) sea surface temperature, salinity and ocean circulation. Considering its resolution, PLASIM-GENIE reproduces the main features of the climate system well and demonstrates usefulness for a wide range of applications.

  14. Approximated integrability of the Dicke model

    NASA Astrophysics Data System (ADS)

    Relaño, A.; Bastarrachea-Magnani, M. A.; Lerma-Hernández, S.

    2016-12-01

    A very approximate second integral of motion of the Dicke model is identified within a broad energy region above the ground state, and for a wide range of values of the external parameters. This second integral, obtained from a Born-Oppenheimer approximation, classifies the whole regular part of the spectrum in bands, coming from different semi-classical energy surfaces, and labelled by its corresponding eigenvalues. Results obtained from this approximation are compared with exact numerical diagonalization for finite systems in the superradiant phase, obtaining a remarkable accord. The region of validity of our approach in the parameter space, which includes the resonant case, is unveiled. The energy range of validity goes from the ground state up to a certain upper energy where chaos sets in, and extends far beyond the range of applicability of a simple harmonic approximation around the minimal energy configuration. The upper energy validity limit increases for larger values of the coupling constant and the ratio between the level splitting and the frequency of the field. These results show that the Dicke model behaves like a two-degree-of-freedom integrable model for a wide range of energies and values of the external parameters.

  15. Local discontinuous Galerkin approximations to Richards’ equation

    NASA Astrophysics Data System (ADS)

    Li, H.; Farthing, M. W.; Dawson, C. N.; Miller, C. T.

    2007-03-01

    We consider the numerical approximation to Richards' equation because of its hydrological significance and intrinsic merit as a nonlinear parabolic model that admits sharp fronts in space and time that pose a special challenge to conventional numerical methods. We combine a robust and established variable order, variable step-size backward difference method for time integration with an evolving spatial discretization approach based upon the local discontinuous Galerkin (LDG) method. We formulate the approximation using a method of lines approach to uncouple the time integration from the spatial discretization. The spatial discretization is formulated as a set of four differential algebraic equations, which includes a mass conservation constraint. We demonstrate how this system of equations can be reduced to the solution of a single coupled unknown in space and time and a series of local constraint equations. We examine a variety of approximations at discontinuous element boundaries, permeability approximations, and numerical quadrature schemes. We demonstrate an optimal rate of convergence for smooth problems, and compare accuracy and efficiency for a wide variety of approaches applied to a set of common test problems. We obtain robust and efficient results that improve upon existing methods, and we recommend a future path that should yield significant additional improvements.

  16. Approximate model for laser ablation of carbon

    NASA Astrophysics Data System (ADS)

    Shusser, Michael

    2010-08-01

    The paper presents an approximate kinetic theory model of ablation of carbon by a nanosecond laser pulse. The model approximates the process as sublimation and combines conduction heat transfer in the target with the gas dynamics of the ablated plume which are coupled through the boundary conditions at the interface. The ablated mass flux and the temperature of the ablating material are obtained from the assumption that the ablation rate is restricted by the kinetic theory limitation on the maximum mass flux that can be attained in a phase-change process. To account for non-uniform distribution of the laser intensity while keeping the calculation simple the quasi-one-dimensional approximation is used in both gas and solid phases. The results are compared with the predictions of the exact axisymmetric model that uses the conservation relations at the interface derived from the momentum solution of the Boltzmann equation for arbitrary strong evaporation. It is seen that the simpler approximate model provides good accuracy.

  17. Approximating Functions with Exponential Functions

    ERIC Educational Resources Information Center

    Gordon, Sheldon P.

    2005-01-01

    The possibility of approximating a function with a linear combination of exponential functions of the form e[superscript x], e[superscript 2x], ... is considered as a parallel development to the notion of Taylor polynomials which approximate a function with a linear combination of power function terms. The sinusoidal functions sin "x" and cos "x"…

  18. An exact formulation of coupled-mode theory for coupled-cavity lasers

    NASA Technical Reports Server (NTRS)

    Lang, Robert J.; Yariv, Amnon

    1988-01-01

    Coupled-mode rate equations for coupled-cavity lasers are derived using a novel approach. The method, based on the Mittag-Leffler theorem, is exact. The coupling coefficients are compared to those derived by several different approximations.

  19. Structural optimization with approximate sensitivities

    NASA Technical Reports Server (NTRS)

    Patnaik, S. N.; Hopkins, D. A.; Coroneos, R.

    1994-01-01

    Computational efficiency in structural optimization can be enhanced if the intensive computations associated with the calculation of the sensitivities, that is, gradients of the behavior constraints, are reduced. Approximation to gradients of the behavior constraints that can be generated with small amount of numerical calculations is proposed. Structural optimization with these approximate sensitivities produced correct optimum solution. Approximate gradients performed well for different nonlinear programming methods, such as the sequence of unconstrained minimization technique, method of feasible directions, sequence of quadratic programming, and sequence of linear programming. Structural optimization with approximate gradients can reduce by one third the CPU time that would otherwise be required to solve the problem with explicit closed-form gradients. The proposed gradient approximation shows potential to reduce intensive computation that has been associated with traditional structural optimization.

  20. Approximate circuits for increased reliability

    DOEpatents

    Hamlet, Jason R.; Mayo, Jackson R.

    2015-12-22

    Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.

  1. Approximate circuits for increased reliability

    SciTech Connect

    Hamlet, Jason R.; Mayo, Jackson R.

    2015-08-18

    Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.

  2. Grand unification and intermediate scale supersymmetry

    NASA Astrophysics Data System (ADS)

    Hall, Lawrence J.; Nomura, Yasunori

    2014-02-01

    With minimal field content and for an interesting range of the supersymmetric Higgs mixing parameter, 0.5 ≲ tan2 β ≲ 2, the superpartner mass scale, , is found to be at the intermediate scale, ~ 1010±1 GeV, near where the Standard Model Higgs quartic coupling passes through zero. For any 4d supersymmetric grand unified symmetry spontaneously broken by a vacuum expectation value <Σ>, if superpotential interactions for Σ are forbidden e.g. by R symmetries, the uneaten color octet, Σ8, and weak triplet, Σ3, have masses of order m. The combination of superpartner and Σ8,3 states leads to successful gauge coupling unification, removing the disastrously high proton decay rate of minimal Standard Model unification. Proton decay could be seen in future experiments if ~ 1011 GeV,but not if it is lower. If there heating temperature after inflation, T R , is less than dark matter may be axions. If T R > , thermal LSP dark matter may lead to the environmental selection of a TeV-scale LSP, either wino or Higgsino, which could comprise all or just one component of dark matter. In the Higgsino case, the dark matter is found to behave inelastically in direct detection experiments, and gauge coupling unification occurs accurately without the need of any threshold corrections.

  3. Approximating subtree distances between phylogenies.

    PubMed

    Bonet, Maria Luisa; St John, Katherine; Mahindru, Ruchi; Amenta, Nina

    2006-10-01

    We give a 5-approximation algorithm to the rooted Subtree-Prune-and-Regraft (rSPR) distance between two phylogenies, which was recently shown to be NP-complete. This paper presents the first approximation result for this important tree distance. The algorithm follows a standard format for tree distances. The novel ideas are in the analysis. In the analysis, the cost of the algorithm uses a "cascading" scheme that accounts for possible wrong moves. This accounting is missing from previous analysis of tree distance approximation algorithms. Further, we show how all algorithms of this type can be implemented in linear time and give experimental results.

  4. Reactions of stabilized Criegee Intermediates

    NASA Astrophysics Data System (ADS)

    Vereecken, Luc; Harder, Hartwig; Novelli, Anna

    2014-05-01

    Carbonyl oxides (Criegee intermediates) were proposed as key intermediates in the gas phase ozonolysis of alkenes in 1975 by Rudolf Criegee. Despite the importance of ozonolysis in atmospheric chemistry, direct observation of these intermediates remained elusive, with only indirect experimental evidence for their role in the oxidation of hydrocarbons, e.g. through scavenging experiments. Direct experimental observation of stabilized CI has only been achieved since 2008. Since then, a concerted effort using experimental and theoretical means is in motion to characterize the chemistry and kinetics of these reactive intermediates. We present the results of theoretical investigations of the chemistry of Criegee intermediates with a series of coreactants which may be of importance in the atmosphere, in experimental setups, or both. This includes the CI+CI cross-reaction, which proceeds with a rate coefficient near the collision limit and can be important in experimental conditions. The CI + alkene reactions show strong dependence of the rate coefficient depending on the coreactants, but is generally found to be rather slow. The CI + ozone reaction is sufficiently fast to occur both in experiment and the free troposphere, and acts as a sink for CI. The reaction of CI with hydroperoxides, ROOH, is complex, and leads both to the formation of oligomers, as to the formation of reactive etheroxides, with a moderately fast rate coefficient. The importance of these reactions is placed in the context of the reaction conditions in different atmospheric environments ranging from unpolluted to highly polluted.

  5. Rytov approximation in electron scattering

    NASA Astrophysics Data System (ADS)

    Krehl, Jonas; Lubk, Axel

    2017-06-01

    In this work we introduce the Rytov approximation in the scope of high-energy electron scattering with the motivation of developing better linear models for electron scattering. Such linear models play an important role in tomography and similar reconstruction techniques. Conventional linear models, such as the phase grating approximation, have reached their limits in current and foreseeable applications, most importantly in achieving three-dimensional atomic resolution using electron holographic tomography. The Rytov approximation incorporates propagation effects which are the most pressing limitation of conventional models. While predominately used in the weak-scattering regime of light microscopy, we show that the Rytov approximation can give reasonable results in the inherently strong-scattering regime of transmission electron microscopy.

  6. Dual approximations in optimal control

    NASA Technical Reports Server (NTRS)

    Hager, W. W.; Ianculescu, G. D.

    1984-01-01

    A dual approximation for the solution to an optimal control problem is analyzed. The differential equation is handled with a Lagrange multiplier while other constraints are treated explicitly. An algorithm for solving the dual problem is presented.

  7. Exponential approximations in optimal design

    NASA Technical Reports Server (NTRS)

    Belegundu, A. D.; Rajan, S. D.; Rajgopal, J.

    1990-01-01

    One-point and two-point exponential functions have been developed and proved to be very effective approximations of structural response. The exponential has been compared to the linear, reciprocal and quadratic fit methods. Four test problems in structural analysis have been selected. The use of such approximations is attractive in structural optimization to reduce the numbers of exact analyses which involve computationally expensive finite element analysis.

  8. Mathematical algorithms for approximate reasoning

    NASA Technical Reports Server (NTRS)

    Murphy, John H.; Chay, Seung C.; Downs, Mary M.

    1988-01-01

    Most state of the art expert system environments contain a single and often ad hoc strategy for approximate reasoning. Some environments provide facilities to program the approximate reasoning algorithms. However, the next generation of expert systems should have an environment which contain a choice of several mathematical algorithms for approximate reasoning. To meet the need for validatable and verifiable coding, the expert system environment must no longer depend upon ad hoc reasoning techniques but instead must include mathematically rigorous techniques for approximate reasoning. Popular approximate reasoning techniques are reviewed, including: certainty factors, belief measures, Bayesian probabilities, fuzzy logic, and Shafer-Dempster techniques for reasoning. A group of mathematically rigorous algorithms for approximate reasoning are focused on that could form the basis of a next generation expert system environment. These algorithms are based upon the axioms of set theory and probability theory. To separate these algorithms for approximate reasoning various conditions of mutual exclusivity and independence are imposed upon the assertions. Approximate reasoning algorithms presented include: reasoning with statistically independent assertions, reasoning with mutually exclusive assertions, reasoning with assertions that exhibit minimum overlay within the state space, reasoning with assertions that exhibit maximum overlay within the state space (i.e. fuzzy logic), pessimistic reasoning (i.e. worst case analysis), optimistic reasoning (i.e. best case analysis), and reasoning with assertions with absolutely no knowledge of the possible dependency among the assertions. A robust environment for expert system construction should include the two modes of inference: modus ponens and modus tollens. Modus ponens inference is based upon reasoning towards the conclusion in a statement of logical implication, whereas modus tollens inference is based upon reasoning away

  9. Approximation techniques for neuromimetic calculus.

    PubMed

    Vigneron, V; Barret, C

    1999-06-01

    Approximation Theory plays a central part in modern statistical methods, in particular in Neural Network modeling. These models are able to approximate a large amount of metric data structures in their entire range of definition or at least piecewise. We survey most of the known results for networks of neurone-like units. The connections to classical statistical ideas such as ordinary least squares (LS) are emphasized.

  10. Approximating random quantum optimization problems

    NASA Astrophysics Data System (ADS)

    Hsu, B.; Laumann, C. R.; Läuchli, A. M.; Moessner, R.; Sondhi, S. L.

    2013-06-01

    We report a cluster of results regarding the difficulty of finding approximate ground states to typical instances of the quantum satisfiability problem k-body quantum satisfiability (k-QSAT) on large random graphs. As an approximation strategy, we optimize the solution space over “classical” product states, which in turn introduces a novel autonomous classical optimization problem, PSAT, over a space of continuous degrees of freedom rather than discrete bits. Our central results are (i) the derivation of a set of bounds and approximations in various limits of the problem, several of which we believe may be amenable to a rigorous treatment; (ii) a demonstration that an approximation based on a greedy algorithm borrowed from the study of frustrated magnetism performs well over a wide range in parameter space, and its performance reflects the structure of the solution space of random k-QSAT. Simulated annealing exhibits metastability in similar “hard” regions of parameter space; and (iii) a generalization of belief propagation algorithms introduced for classical problems to the case of continuous spins. This yields both approximate solutions, as well as insights into the free energy “landscape” of the approximation problem, including a so-called dynamical transition near the satisfiability threshold. Taken together, these results allow us to elucidate the phase diagram of random k-QSAT in a two-dimensional energy-density-clause-density space.

  11. Intermediate tax sanctions: an overview.

    PubMed

    Peregrine, M W

    1997-07-01

    New federal tax law applies intermediate tax sanctions when tax-exempt organizations enter into so-called excess benefit transactions with corporate insiders. The sanctions take the form of a two-tiered penalty excise tax, which is assessed not on the tax-exempt organization itself but on the insider who receives the excess benefit and the organizational managers and board members who knowingly participate in an improper transaction. The intermediate tax sanctions, therefore, present tax-planning challenges for tax-exempt hospitals and integrated delivery systems as well as for 501(c)(4) HMOs. Forthcoming treasury regulations are expected to add clarity to the new law.

  12. Intermediate and Definitive Cleft Rhinoplasty.

    PubMed

    Gary, Celeste; Sykes, Jonathan M

    2016-11-01

    Intermediate and definitive cleft rhinoplasties are a challenging part of definitive cleft care. The anatomy of the cleft nose is severely affected by the structural deficits associated with congenital orofacial clefting. A comprehensive understanding of the related anatomy is crucial for understanding how to improve the appearance and function in patients with secondary cleft nasal deformities. Timing of intermediate and definitive rhinoplasty should be carefully considered. A thorough understanding of advanced rhinoplasty techniques is an important part of providing adequate care for patients with these deformities.

  13. Photovoltage evidence that Glu-204 is the intermediate proton donor rather than the terminal proton release group in bacteriorhodopsin.

    PubMed

    Kalaidzidis, I V; Belevich, I N; Kaulen, A D

    1998-08-28

    Electrogenic events in the E204Q bacteriorhodopsin mutant have been studied. A two-fold decrease in the magnitude of microsecond photovoltage generation coupled to M intermediate formation in the E204Q mutant is shown. This means that deprotonation of E204 is an electrogenic process and its electrogenicity is comparable to that of the proton transfer from the Schiff base to D85. pH dependence of the electrogenicity of M intermediate formation in the wild-type bacteriorhodopsin reveals only one component corresponding to the protonation of D85 in the bacteriorhodopsin ground state and transition of the purple neutral form into the blue acid form. Thus, the pK of E204 in the M state is close to the pK of D85 in the bacteriorhodopsin ground state (< 3) and far below the pK of the terminal proton release group (approximately 6). It is concluded that E204 functions as the intermediate proton donor rather than the terminal proton release group in the bacteriorhodopsin proton pump.

  14. Strong washout approximation to resonant leptogenesis

    NASA Astrophysics Data System (ADS)

    Garbrecht, Björn; Gautier, Florian; Klaric, Juraj

    2014-09-01

    We show that the effective decay asymmetry for resonant Leptogenesis in the strong washout regime with two sterile neutrinos and a single active flavour can in wide regions of parameter space be approximated by its late-time limit ɛ=Xsin(2varphi)/(X2+sin2varphi), where X=8πΔ/(|Y1|2+|Y2|2), Δ=4(M1-M2)/(M1+M2), varphi=arg(Y2/Y1), and M1,2, Y1,2 are the masses and Yukawa couplings of the sterile neutrinos. This approximation in particular extends to parametric regions where |Y1,2|2gg Δ, i.e. where the width dominates the mass splitting. We generalise the formula for the effective decay asymmetry to the case of several flavours of active leptons and demonstrate how this quantity can be used to calculate the lepton asymmetry for phenomenological scenarios that are in agreement with the observed neutrino oscillations. We establish analytic criteria for the validity of the late-time approximation for the decay asymmetry and compare these with numerical results that are obtained by solving for the mixing and the oscillations of the sterile neutrinos. For phenomenologically viable models with two sterile neutrinos, we find that the flavoured effective late-time decay asymmetry can be applied throughout parameter space.

  15. A Cool Business: Trapping Intermediates on the submillisecond time scale

    NASA Astrophysics Data System (ADS)

    Yeh, Syun-Ru

    2004-03-01

    The freeze-quenching technique is extremely useful for trapping meta-stable intermediates populated during fast chemical or biochemical reactions. The application of this technique, however, is limited by the long mixing time of conventional solution mixers and the slow freezing time of cryogenic fluids. To overcome these problems, we have designed and tested a novel microfluidic silicon mixer equipped with a new freeze-quenching device, with which reactions can be followed down to 50 microseconds. In the microfluidic silicon mixer, seven vertical pillars with 10 micrometer diameter are arranged perpendicular to the flow direction and in a staggered fashion in the 450 picoliter mixing chamber to enhance turbulent mixing. The mixed solution jet, with a cross-section of 10 micrometer by 100 micrometer, exits from the microfluidic silicon mixer with a linear flow velocity of 20 m/sec. It instantaneously freezes on one of two rotating copper wheels maintained at 77 K and is subsequently ground into an ultra-fine powder. The ultra-fine frozen powder exhibits excellent spectral quality, high packing factor and can be readily transferred between spectroscopic observation cells. The microfluidic mixer was tested by the reaction between azide and myoglobin at pH 5.0. It was found that complete mixing was achieved within the mixing dead-time of the mixer (20 microseconds) and the first observable point for this coupled device was determined to be 50 microseconds, which is approximately two orders of magnitude faster than commercially available instruments. Several new applications of this device in ultra-fast biological reactions will be presented. Acknowledgements: This work is done in collaboration with Dr. Denis Rousseau and is supported by the NIH Grants HL65465 to S.-R.Y. and GM67814 to D.L.R.

  16. Wavelet Sparse Approximate Inverse Preconditioners

    NASA Technical Reports Server (NTRS)

    Chan, Tony F.; Tang, W.-P.; Wan, W. L.

    1996-01-01

    There is an increasing interest in using sparse approximate inverses as preconditioners for Krylov subspace iterative methods. Recent studies of Grote and Huckle and Chow and Saad also show that sparse approximate inverse preconditioner can be effective for a variety of matrices, e.g. Harwell-Boeing collections. Nonetheless a drawback is that it requires rapid decay of the inverse entries so that sparse approximate inverse is possible. However, for the class of matrices that, come from elliptic PDE problems, this assumption may not necessarily hold. Our main idea is to look for a basis, other than the standard one, such that a sparse representation of the inverse is feasible. A crucial observation is that the kind of matrices we are interested in typically have a piecewise smooth inverse. We exploit this fact, by applying wavelet techniques to construct a better sparse approximate inverse in the wavelet basis. We shall justify theoretically and numerically that our approach is effective for matrices with smooth inverse. We emphasize that in this paper we have only presented the idea of wavelet approximate inverses and demonstrated its potential but have not yet developed a highly refined and efficient algorithm.

  17. Vacancy-rearrangement theory in the first Magnus approximation

    SciTech Connect

    Becker, R.L.

    1984-01-01

    In the present paper we employ the first Magnus approximation (M1A), a unitarized Born approximation, in semiclassical collision theory. We have found previously that the M1A gives a substantial improvement over the first Born approximation (B1A) and can give a good approximation to a full coupled channels calculation of the mean L-shell vacancy probability per electron, p/sub L/, when the L-vacancies are accompanied by a K-shell vacancy (p/sub L/ is obtained experimentally from measurements of K/sub ..cap alpha../-satellite intensities). For sufficiently strong projectile-electron interactions (sufficiently large Z/sub p/ or small v) the M1A ceases to reproduce the coupled channels results, but it is accurate over a much wider range of Z/sub p/ and v than the B1A. 27 references.

  18. Conversation at the Intermediate Level

    ERIC Educational Resources Information Center

    Dunlop, Ian

    1975-01-01

    Discusses the use of free conversation, especially with regard to vocabulary. Recommends group discussion in the FL, using, at the intermediate level, limited, familiar vocabulary. At a higher level, words from a special technical vocabulary may be introduced, aurally and visually. A teaching example ("Traffic") is given with thorough…

  19. AIDS Elementary/Intermediate Curriculum.

    ERIC Educational Resources Information Center

    Kellogg, Nancy Rader

    This Acquired Immune Deficiency Syndrome (AIDS) Curriculum was developed for intermediate elementary (5th, 6th, and 7th grade) students. It is an integrated unit that encompasses health, science, social studies, math, and language arts. The curriculum is comprised of nine class activities designed to meet the following objectives: (1) to determine…

  20. Material Voices: Intermediality and Autism

    ERIC Educational Resources Information Center

    Trimingham, Melissa; Shaughnessy, Nicola

    2016-01-01

    Autism continues to be regarded enigmatically; a community that is difficult to access due to perceived disruptions of interpersonal connectedness. Through detailed observations of two children participating in the Arts and Humanities Research Council funded project "Imagining Autism: Drama, Performance and Intermediality as Interventions for…

  1. Learning through Literature: Geography, Intermediate.

    ERIC Educational Resources Information Center

    Sterling, Mary Ellen

    This resource book provides specific strategies and activities for integrating the intermediate geography curriculum with related children's literature selections. The book includes the following sections: (1) "World Geography Overview"; (2) "Oceans"; (3) "Polar Regions"; (4) "Islands"; (5) "Rain Forests"; (6) "Mountains"; (7) "Forests"; (8)…

  2. Intermediality and the Child Performer

    ERIC Educational Resources Information Center

    Budd, Natasha

    2016-01-01

    This report details examples of praxis in the creation and presentation of "Joy Fear and Poetry": an intermedial theatre performance in which children aged 7-12 years generated aesthetic gestures using a range of new media forms. The impetus for the work's development was a desire to make an intervention into habituated patterns of…

  3. Material Voices: Intermediality and Autism

    ERIC Educational Resources Information Center

    Trimingham, Melissa; Shaughnessy, Nicola

    2016-01-01

    Autism continues to be regarded enigmatically; a community that is difficult to access due to perceived disruptions of interpersonal connectedness. Through detailed observations of two children participating in the Arts and Humanities Research Council funded project "Imagining Autism: Drama, Performance and Intermediality as Interventions for…

  4. Learning through Literature: Geography, Intermediate.

    ERIC Educational Resources Information Center

    Sterling, Mary Ellen

    This resource book provides specific strategies and activities for integrating the intermediate geography curriculum with related children's literature selections. The book includes the following sections: (1) "World Geography Overview"; (2) "Oceans"; (3) "Polar Regions"; (4) "Islands"; (5) "Rain Forests"; (6) "Mountains"; (7) "Forests"; (8)…

  5. Intermediality and the Child Performer

    ERIC Educational Resources Information Center

    Budd, Natasha

    2016-01-01

    This report details examples of praxis in the creation and presentation of "Joy Fear and Poetry": an intermedial theatre performance in which children aged 7-12 years generated aesthetic gestures using a range of new media forms. The impetus for the work's development was a desire to make an intervention into habituated patterns of…

  6. Gadgets, approximation, and linear programming

    SciTech Connect

    Trevisan, L.; Sudan, M.; Sorkin, G.B.; Williamson, D.P.

    1996-12-31

    We present a linear-programming based method for finding {open_quotes}gadgets{close_quotes}, i.e., combinatorial structures reducing constraints of one optimization problems to constraints of another. A key step in this method is a simple observation which limits the search space to a finite one. Using this new method we present a number of new, computer-constructed gadgets for several different reductions. This method also answers a question posed by on how to prove the optimality of gadgets-we show how LP duality gives such proofs. The new gadgets improve hardness results for MAX CUT and MAX DICUT, showing that approximating these problems to within factors of 60/61 and 44/45 respectively is N P-hard. We also use the gadgets to obtain an improved approximation algorithm for MAX 3SAT which guarantees an approximation ratio of .801. This improves upon the previous best bound of .7704.

  7. Rational approximations for tomographic reconstructions

    NASA Astrophysics Data System (ADS)

    Reynolds, Matthew; Beylkin, Gregory; Monzón, Lucas

    2013-06-01

    We use optimal rational approximations of projection data collected in x-ray tomography to improve image resolution. Under the assumption that the object of interest is described by functions with jump discontinuities, for each projection we construct its rational approximation with a small (near optimal) number of terms for a given accuracy threshold. This allows us to augment the measured data, i.e., double the number of available samples in each projection or, equivalently, extend (double) the domain of their Fourier transform. We also develop a new, fast, polar coordinate Fourier domain algorithm which uses our nonlinear approximation of projection data in a natural way. Using augmented projections of the Shepp-Logan phantom, we provide a comparison between the new algorithm and the standard filtered back-projection algorithm. We demonstrate that the reconstructed image has improved resolution without additional artifacts near sharp transitions in the image.

  8. Probing the Non-Native H Helix Translocation in Apomyoglobin Folding Intermediates

    PubMed Central

    2015-01-01

    Apomyoglobin folds via sequential helical intermediates that are formed by rapid collapse of the A, B, G, and H helix regions. An equilibrium molten globule with a similar structure is formed near pH 4. Previous studies suggested that the folding intermediates are kinetically trapped states in which folding is impeded by non-native packing of the G and H helices. Fluorescence spectra of mutant proteins in which cysteine residues were introduced at several positions in the G and H helices show differential quenching of W14 fluorescence, providing direct evidence of translocation of the H helix relative to helices A and G in both the kinetic and equilibrium intermediates. Förster resonance energy transfer measurements show that a 5-({2-[(acetyl)amino]ethyl}amino)naphthalene-1-sulfonic acid acceptor coupled to K140C (helix H) is closer to Trp14 (helix A) in the equilibrium molten globule than in the native state, by a distance that is consistent with sliding of the H helix in an N-terminal direction by approximately one helical turn. Formation of an S108C–L135C disulfide prevents H helix translocation in the equilibrium molten globule by locking the G and H helices into their native register. By enforcing nativelike packing of the A, G, and H helices, the disulfide resolves local energetic frustration and facilitates transient docking of the E helix region onto the hydrophobic core but has only a small effect on the refolding rate. The apomyoglobin folding landscape is highly rugged, with several energetic bottlenecks that frustrate folding; relief of any one of the major identified bottlenecks is insufficient to speed progression to the transition state. PMID:24857522

  9. Adaptive approximation models in optimization

    SciTech Connect

    Voronin, A.N.

    1995-05-01

    The paper proposes a method for optimization of functions of several variables that substantially reduces the number of objective function evaluations compared to traditional methods. The method is based on the property of iterative refinement of approximation models of the optimand function in approximation domains that contract to the extremum point. It does not require subjective specification of the starting point, step length, or other parameters of the search procedure. The method is designed for efficient optimization of unimodal functions of several (not more than 10-15) variables and can be applied to find the global extremum of polymodal functions and also for optimization of scalarized forms of vector objective functions.

  10. Approximating spatially exclusive invasion processes.

    PubMed

    Ross, Joshua V; Binder, Benjamin J

    2014-05-01

    A number of biological processes, such as invasive plant species and cell migration, are composed of two key mechanisms: motility and reproduction. Due to the spatially exclusive interacting behavior of these processes a cellular automata (CA) model is specified to simulate a one-dimensional invasion process. Three (independence, Poisson, and 2D-Markov chain) approximations are considered that attempt to capture the average behavior of the CA. We show that our 2D-Markov chain approximation accurately predicts the state of the CA for a wide range of motility and reproduction rates.

  11. Galerkin approximations for dissipative magnetohydrodynamics

    NASA Technical Reports Server (NTRS)

    Chen, Hudong; Shan, Xiaowen; Montgomery, David

    1990-01-01

    A Galerkin approximation scheme is proposed for voltage-driven, dissipative magnetohydrodynamics. The trial functions are exact eigenfunctions of the linearized continuum equations and represent helical deformations of the axisymmetric, zero-flow, driven steady state. The lowest nontrivial truncation is explored: one axisymmetric trial function and one helical trial function each for the magnetic and velocity fields. The system resembles the Lorenz approximation to Benard convection, but in the region of believed applicability, its dynamical behavior is rather different, including relaxation to a helically deformed state similar to those that have emerged in the much higher resolution computations of Dahlburg et al.

  12. Second Approximation to Conical Flows

    DTIC Science & Technology

    1950-12-01

    Public Release WRIGHT AIR DEVELOPMENT CENTER AF-WP-(B)-O-29 JUL 53 100 NOTICES ’When Government drawings, specifications, or other data are used V...so that the X, the approximation always depends on the ( "/)th, etc. Here the second approximation, i.e., the terms in C and 62, are computed and...the scheme shown in Fig. 1, the isentropic equations of motion are (cV-X2) +~X~C 6 +- 4= -x- 1 It is assumed that + Ux !E . $O’/ + (8) Introducing Eqs

  13. Nanoscale insight into C-C coupling on cobalt nanoparticles.

    PubMed

    Lewis, E A; Murphy, C J; Pronschinske, A; Liriano, M L; Sykes, E C H

    2014-09-11

    The Ullmann coupling of bromobenzene to biphenyl on Co nanoparticles proceeds below room temperature via an intermediate in which phenyl groups are bound directly to metallic Co. A similar surface-bound benzyl intermediate is observed for coupling of benzylbromide to bibenzyl on Co.

  14. Pythagorean Approximations and Continued Fractions

    ERIC Educational Resources Information Center

    Peralta, Javier

    2008-01-01

    In this article, we will show that the Pythagorean approximations of [the square root of] 2 coincide with those achieved in the 16th century by means of continued fractions. Assuming this fact and the known relation that connects the Fibonacci sequence with the golden section, we shall establish a procedure to obtain sequences of rational numbers…

  15. Pythagorean Approximations and Continued Fractions

    ERIC Educational Resources Information Center

    Peralta, Javier

    2008-01-01

    In this article, we will show that the Pythagorean approximations of [the square root of] 2 coincide with those achieved in the 16th century by means of continued fractions. Assuming this fact and the known relation that connects the Fibonacci sequence with the golden section, we shall establish a procedure to obtain sequences of rational numbers…

  16. Singularly Perturbed Lie Bracket Approximation

    SciTech Connect

    Durr, Hans-Bernd; Krstic, Miroslav; Scheinker, Alexander; Ebenbauer, Christian

    2015-03-27

    Here, we consider the interconnection of two dynamical systems where one has an input-affine vector field. We show that by employing a singular perturbation analysis and the Lie bracket approximation technique, the stability of the overall system can be analyzed by regarding the stability properties of two reduced, uncoupled systems.

  17. Lifetime enhancement for multiphoton absorption in intermediate band solar cells

    NASA Astrophysics Data System (ADS)

    Bezerra, Anibal T.; Studart, Nelson

    2017-08-01

    A semiconductor structure consisting of two coupled quantum wells embedded into the intrinsic region of a p-i-n junction is proposed as an intermediate band solar cell with a photon ratchet state, which would lead to increasing the cell efficiency. The conduction subband of the right-hand side quantum well works as the intermediated band, whereas the excited conduction subband of the left-hand side quantum well operates as the ratchet state. The photoelectrons in the intermediate band are scattered through the thin wells barrier and accumulated into the ratchet subband. A rate equation model for describing the charge transport properties is presented. The efficiency of the current generation is analyzed by studying the occupation of the wells subbands, taking into account the charge dynamic behavior provided by the electrical contacts connected to the cell. The current generation efficiency depends essentially from the relations between the generation, recombination rates and the scattering rate to the ratchet state. The inclusion of the ratchet states led to both an increase and a decrease in the cell current depending on the transition rates. This suggests that the coupling between the intermediate band and the ratchet state is a key point in developing an efficient solar cell.

  18. Ground energy coupling

    NASA Astrophysics Data System (ADS)

    Metz, P. D.

    The feasibility of ground coupling for various heat pump systems was investigated. Analytical heat flow models were developed to approximate design ground coupling devices for use in solar heat pump space conditioning systems. A digital computer program called GROCS (GRound Coupled Systems) was written to model 3-dimensional underground heat flow in order to simulate the behavior of ground coupling experiments and to provide performance predictions which have been compared to experimental results. GROCS also has been integrated with TRNSYS. Soil thermal property and ground coupling device experiments are described. Buried tanks, serpentine earth coils in various configurations, lengths and depths, and sealed vertical wells are being investigated. An earth coil used to heat a house without use of resistance heating is described.

  19. Multidimensional WKB approximation for particle tunneling

    SciTech Connect

    Zamastil, J.

    2005-08-15

    A method for obtaining the WKB wave function describing the particle tunneling outside of a two-dimensional potential well is suggested. The Cartesian coordinates (x,y) are chosen in such a way that the x axis has the direction of the probability flux at large distances from the well. The WKB wave function is then obtained by simultaneous expansion of the wave function in the coordinate y and the parameter determining the curvature of the escape path. It is argued, both physically and mathematically, that these two expansions are mutually consistent. It is shown that the method provides systematic approximation to the outgoing probability flux. Both the technical and conceptual advantages of this approach in comparison with the usual approach based on the solution of classical equations of motion are pointed out. The method is applied to the problem of the coupled anharmonic oscillators and verified through the dispersion relations.

  20. Membrane fusion machines of paramyxoviruses: capture of intermediates of fusion

    PubMed Central

    Russell, Charles J.; Jardetzky, Theodore S.; Lamb, Robert A.

    2001-01-01

    Peptides derived from heptad repeat regions adjacent to the fusion peptide and transmembrane domains of many viral fusion proteins form stable helical bundles and inhibit fusion specifically. Paramyxovirus SV5 fusion (F) protein-mediated fusion and its inhibition by the peptides N-1 and C-1 were analyzed. The temperature dependence of fusion by F suggests that thermal energy, destabilizing proline residues and receptor binding by the hemagglutinin–neuraminidase (HN) protein collectively contribute to F activation from a metastable native state. F-mediated fusion was reversibly arrested by low temperature or membrane-incorporated lipids, and the resulting F intermediates were characterized. N-1 inhibited an earlier F intermediate than C-1. Co-expression of HN with F lowered the temperature required to attain the N-1-inhibited intermediate, consistent with HN binding to its receptor stimulating a conformational change in F. C-1 bound and inhibited an intermediate of F that could be detected until a point directly preceding membrane merger. The data are consistent with C-1 binding a pre-hairpin intermediate of F and with helical bundle formation being coupled directly to membrane fusion. PMID:11483506

  1. Hydroxyacetone production from C3 Criegee intermediates

    SciTech Connect

    Taatjes, Craig A.; Liu, Fang; Rotavera, Brandon; Kumar, Manoj; Caravan, Rebecca; Osborn, David L.; Thompson, Ward H.; Lester, Marsha I.

    2016-12-21

    Hydroxyacetone (CH3C(O)CH2OH) is observed as a stable end product from reactions of the (CH3)2COO Criegee intermediate, acetone oxide, in a flow tube coupled with multiplexed photoionization mass spectrometer detection. In the experiment, the isomers at m/z = 74 are distinguished by their different photoionization spectra and reaction times. Hydroxyacetone is observed as a persistent signal at longer reaction times at a higher photoionization threshold of ca. 9.7 eV than Criegee intermediate and definitively identified by comparison with the known photoionization spectrum. Complementary electronic structure calculations reveal multiple possible reaction pathways for hydroxyacetone formation, including unimolecular isomerization via hydrogen atom transfer and –OH group migration as well as self-reaction of Criegee intermediates. Varying the concentration of Criegee intermediates suggests contributions from both unimolecular and self-reaction pathways to hydroxyacetone. As a result, the hydroxyacetone end product can provide an effective, stable marker for the production of transient Criegee intermediates in future studies of alkene ozonolysis.

  2. Mechanics of vimentin intermediate filaments

    NASA Technical Reports Server (NTRS)

    Wang, Ning; Stamenovic, Dimitrijie

    2002-01-01

    It is increasingly evident that the cytoskeleton of living cells plays important roles in mechanical and biological functions of the cells. Here we focus on the contribution of intermediate filaments (IFs) to the mechanical behaviors of living cells. Vimentin, a major structural component of IFs in many cell types, is shown to play an important role in vital mechanical and biological functions such as cell contractility, migration, stiffness, stiffening, and proliferation.

  3. PERIPHERAL RETINOSCHISIS IN INTERMEDIATE UVEITIS.

    PubMed

    Pichi, Francesco; Srivastava, Sunil K; Nucci, Paolo; Baynes, Kimberly; Neri, Piergiorgio; Lowder, Careen Y

    2017-01-11

    To examine cases of intermediate uveitis complicated by retinoschisis and review the pathogenetic hypothesis. A retrospective chart review of patients with intermediate uveitis. Data were collected at three uveitis referral centers on sex, age, best-corrected visual acuity, degree of vitritis, extent and location of snowbanking, presence of hard exudates, neovascularization, vitreous hemorrhage, and extent and nature of retinal elevations. A series of 23 eyes of 20 patients were examined; patient's age ranged from 10 years to 70 years and follow-up period from 8 months to 6 years. Twenty-two eyes had retinoschisis (95.6%), and 1 had retinoschisis associated with serous retinal detachment (4.3%). Extensive inferior pars plana exudates with snowbanking were present in 12 eyes (52.2%), whereas 3 eyes had inferior snowballs over the elevated retina. Neovascularization of the vitreous base accompanied by vitreous hemorrhage occurred in one eye. There was no coexisting macular pathology in 16 eyes, whereas 4 eyes had cystoid macular edema. The appearance of peripheral retinoschisis in this series of uncontrolled intermediate uveitis patients seems to be secondary to a complex balance between the persistent fluorescein leakage, a subclinical peripheral ischemia, and the constant low-grade vitreous inflammation that causes vitreous shrinkage and traction. The results of this study suggest that the absence of macroscopic changes in the retina does not preclude ischemic peripheral abnormalities, and the detection of a peripheral retinoschisis in an intermediate uveitis patient with active fluorescein leakage must suggest the need for a more aggressive form of treatment despite the good visual acuity.

  4. Mechanics of vimentin intermediate filaments

    NASA Technical Reports Server (NTRS)

    Wang, Ning; Stamenovic, Dimitrijie

    2002-01-01

    It is increasingly evident that the cytoskeleton of living cells plays important roles in mechanical and biological functions of the cells. Here we focus on the contribution of intermediate filaments (IFs) to the mechanical behaviors of living cells. Vimentin, a major structural component of IFs in many cell types, is shown to play an important role in vital mechanical and biological functions such as cell contractility, migration, stiffness, stiffening, and proliferation.

  5. Ab initio dynamical vertex approximation

    NASA Astrophysics Data System (ADS)

    Galler, Anna; Thunström, Patrik; Gunacker, Patrik; Tomczak, Jan M.; Held, Karsten

    2017-03-01

    Diagrammatic extensions of dynamical mean-field theory (DMFT) such as the dynamical vertex approximation (DΓ A) allow us to include nonlocal correlations beyond DMFT on all length scales and proved their worth for model calculations. Here, we develop and implement an Ab initio DΓ A approach (AbinitioDΓ A ) for electronic structure calculations of materials. The starting point is the two-particle irreducible vertex in the two particle-hole channels which is approximated by the bare nonlocal Coulomb interaction and all local vertex corrections. From this, we calculate the full nonlocal vertex and the nonlocal self-energy through the Bethe-Salpeter equation. The AbinitioDΓ A approach naturally generates all local DMFT correlations and all nonlocal G W contributions, but also further nonlocal correlations beyond: mixed terms of the former two and nonlocal spin fluctuations. We apply this new methodology to the prototypical correlated metal SrVO3.

  6. Random-Phase Approximation Methods

    NASA Astrophysics Data System (ADS)

    Chen, Guo P.; Voora, Vamsee K.; Agee, Matthew M.; Balasubramani, Sree Ganesh; Furche, Filipp

    2017-05-01

    Random-phase approximation (RPA) methods are rapidly emerging as cost-effective validation tools for semilocal density functional computations. We present the theoretical background of RPA in an intuitive rather than formal fashion, focusing on the physical picture of screening and simple diagrammatic analysis. A new decomposition of the RPA correlation energy into plasmonic modes leads to an appealing visualization of electron correlation in terms of charge density fluctuations. Recent developments in the areas of beyond-RPA methods, RPA correlation potentials, and efficient algorithms for RPA energy and property calculations are reviewed. The ability of RPA to approximately capture static correlation in molecules is quantified by an analysis of RPA natural occupation numbers. We illustrate the use of RPA methods in applications to small-gap systems such as open-shell d- and f-element compounds, radicals, and weakly bound complexes, where semilocal density functional results exhibit strong functional dependence.

  7. Testing the frozen flow approximation

    NASA Technical Reports Server (NTRS)

    Lucchin, Francesco; Matarrese, Sabino; Melott, Adrian L.; Moscardini, Lauro

    1993-01-01

    We investigate the accuracy of the frozen-flow approximation (FFA), recently proposed by Matarrese, et al. (1992), for following the nonlinear evolution of cosmological density fluctuations under gravitational instability. We compare a number of statistics between results of the FFA and n-body simulations, including those used by Melott, Pellman & Shandarin (1993) to test the Zel'dovich approximation. The FFA performs reasonably well in a statistical sense, e.g. in reproducing the counts-in-cell distribution, at small scales, but it does poorly in the crosscorrelation with n-body which means it is generally not moving mass to the right place, especially in models with high small-scale power.

  8. Potential of the approximation method

    SciTech Connect

    Amano, K.; Maruoka, A.

    1996-12-31

    Developing some techniques for the approximation method, we establish precise versions of the following statements concerning lower bounds for circuits that detect cliques of size s in a graph with m vertices: For 5 {le} s {le} m/4, a monotone circuit computing CLIQUE(m, s) contains at least (1/2)1.8{sup min}({radical}s-1/2,m/(4s)) gates: If a non-monotone circuit computes CLIQUE using a {open_quotes}small{close_quotes} amount of negation, then the circuit contains an exponential number of gates. The former is proved very simply using so called bottleneck counting argument within the framework of approximation, whereas the latter is verified introducing a notion of restricting negation and generalizing the sunflower contraction.

  9. Branching of keratin intermediate filaments.

    PubMed

    Nafeey, Soufi; Martin, Ines; Felder, Tatiana; Walther, Paul; Felder, Edward

    2016-06-01

    Keratin intermediate filaments (IFs) are crucial to maintain mechanical stability in epithelial cells. Since little is known about the network architecture that provides this stiffness and especially about branching properties of filaments, we addressed this question with different electron microscopic (EM) methods. Using EM tomography of high pressure frozen keratinocytes, we investigated the course of several filaments in a branching of a filament bundle. Moreover we found several putative bifurcations in individual filaments. To verify our observation we also visualized the keratin network in detergent extracted keratinocytes with scanning EM. Here bifurcations of individual filaments could unambiguously be identified additionally to bundle branchings. Interestingly, identical filament bifurcations were also found in purified keratin 8/18 filaments expressed in Escherichia coli which were reassembled in vitro. This excludes that an accessory protein contributes to the branch formation. Measurements of the filament cross sectional areas showed various ratios between the three bifurcation arms. This demonstrates that intermediate filament furcation is very different from actin furcation where an entire new filament is attached to an existing filament. Instead, the architecture of intermediate filament bifurcations is less predetermined and hence consistent with the general concept of IF formation. Copyright © 2016 Elsevier Inc. All rights reserved.

  10. Reformulation of time-convolutionless mode-coupling theory near the glass transition

    NASA Astrophysics Data System (ADS)

    Tokuyama, Michio

    2017-10-01

    The time-convolutionless mode-coupling theory (TMCT) recently proposed is reformulated under the condition that one of two approximations, which have been used to formulate the original TMCT in addition to the MCT approximations done on a derivation of nonlinear memory function in terms of the intermediate-scattering function, is not employed because it causes unphysical results for intermediate times. The improved TMCT equation is then derived consistently under another approximation. It is first checked that the ergodic to non-ergodic transition obtained by a new equation is exactly the same as that obtained by an old one because the long-time dynamics of both equations coincides with each other. However, it is emphasized that a difference between them appears in the intermediate-time dynamics of physical quantities. Such a difference is explored numerically in the dynamics of a non-Gaussian parameter by employing the Percus-Yevick static structure factor to calculate the nonlinear memory function.

  11. Nonlinear Filtering and Approximation Techniques

    DTIC Science & Technology

    1991-09-01

    Shwartz), Academic Press (1991). [191 M.Cl. ROUTBAUD, Fiting lindairc par morceaux avec petit bruit d’obserration, These. Universit6 de Provence ( 1990...Kernel System (GKS), Academic Press (1983). 181 H.J. KUSHNER, Probability methods for approximations in stochastic control and for elliptic equations... Academic Press (1977). [9] F. LE GLAND, Time discretization of nonlinear filtering equations, in: 28th. IEEE CDC, Tampa, pp. 2601-2606. IEEE Press (1989

  12. Analytical solution approximation for bearing

    NASA Astrophysics Data System (ADS)

    Hanafi, Lukman; Mufid, M. Syifaul

    2017-08-01

    The purpose of lubrication is to separate two surfaces sliding past each other with a film of some material which can be sheared without causing any damage to the surfaces. Reynolds equation is a basic equation for fluid lubrication which is applied in the bearing problem. This equation can be derived from Navier-Stokes equation and continuity equation. In this paper Reynolds equation is solved using analytical approximation by making simplification to obtain pressure distribution.

  13. Coupling apparatus for a metal vapor laser

    DOEpatents

    Ball, D.G.; Miller, J.L.

    1993-02-23

    Coupling apparatus for a large bore metal vapor laser is disclosed. The coupling apparatus provides for coupling high voltage pulses (approximately 40 KV) to a metal vapor laser with a high repetition rate (approximately 5 KHz). The coupling apparatus utilizes existing thyratron circuits and provides suitable power input to a large bore metal vapor laser while maintaining satisfactory operating lifetimes for the existing thyratron circuits.

  14. Ultrafast approximation for phylogenetic bootstrap.

    PubMed

    Minh, Bui Quang; Nguyen, Minh Anh Thi; von Haeseler, Arndt

    2013-05-01

    Nonparametric bootstrap has been a widely used tool in phylogenetic analysis to assess the clade support of phylogenetic trees. However, with the rapidly growing amount of data, this task remains a computational bottleneck. Recently, approximation methods such as the RAxML rapid bootstrap (RBS) and the Shimodaira-Hasegawa-like approximate likelihood ratio test have been introduced to speed up the bootstrap. Here, we suggest an ultrafast bootstrap approximation approach (UFBoot) to compute the support of phylogenetic groups in maximum likelihood (ML) based trees. To achieve this, we combine the resampling estimated log-likelihood method with a simple but effective collection scheme of candidate trees. We also propose a stopping rule that assesses the convergence of branch support values to automatically determine when to stop collecting candidate trees. UFBoot achieves a median speed up of 3.1 (range: 0.66-33.3) to 10.2 (range: 1.32-41.4) compared with RAxML RBS for real DNA and amino acid alignments, respectively. Moreover, our extensive simulations show that UFBoot is robust against moderate model violations and the support values obtained appear to be relatively unbiased compared with the conservative standard bootstrap. This provides a more direct interpretation of the bootstrap support. We offer an efficient and easy-to-use software (available at http://www.cibiv.at/software/iqtree) to perform the UFBoot analysis with ML tree inference.

  15. Approximate Counting of Graphical Realizations.

    PubMed

    Erdős, Péter L; Kiss, Sándor Z; Miklós, István; Soukup, Lajos

    2015-01-01

    In 1999 Kannan, Tetali and Vempala proposed a MCMC method to uniformly sample all possible realizations of a given graphical degree sequence and conjectured its rapidly mixing nature. Recently their conjecture was proved affirmative for regular graphs (by Cooper, Dyer and Greenhill, 2007), for regular directed graphs (by Greenhill, 2011) and for half-regular bipartite graphs (by Miklós, Erdős and Soukup, 2013). Several heuristics on counting the number of possible realizations exist (via sampling processes), and while they work well in practice, so far no approximation guarantees exist for such an approach. This paper is the first to develop a method for counting realizations with provable approximation guarantee. In fact, we solve a slightly more general problem; besides the graphical degree sequence a small set of forbidden edges is also given. We show that for the general problem (which contains the Greenhill problem and the Miklós, Erdős and Soukup problem as special cases) the derived MCMC process is rapidly mixing. Further, we show that this new problem is self-reducible therefore it provides a fully polynomial randomized approximation scheme (a.k.a. FPRAS) for counting of all realizations.

  16. Approximate Counting of Graphical Realizations

    PubMed Central

    2015-01-01

    In 1999 Kannan, Tetali and Vempala proposed a MCMC method to uniformly sample all possible realizations of a given graphical degree sequence and conjectured its rapidly mixing nature. Recently their conjecture was proved affirmative for regular graphs (by Cooper, Dyer and Greenhill, 2007), for regular directed graphs (by Greenhill, 2011) and for half-regular bipartite graphs (by Miklós, Erdős and Soukup, 2013). Several heuristics on counting the number of possible realizations exist (via sampling processes), and while they work well in practice, so far no approximation guarantees exist for such an approach. This paper is the first to develop a method for counting realizations with provable approximation guarantee. In fact, we solve a slightly more general problem; besides the graphical degree sequence a small set of forbidden edges is also given. We show that for the general problem (which contains the Greenhill problem and the Miklós, Erdős and Soukup problem as special cases) the derived MCMC process is rapidly mixing. Further, we show that this new problem is self-reducible therefore it provides a fully polynomial randomized approximation scheme (a.k.a. FPRAS) for counting of all realizations. PMID:26161994

  17. Computer Experiments for Function Approximations

    SciTech Connect

    Chang, A; Izmailov, I; Rizzo, S; Wynter, S; Alexandrov, O; Tong, C

    2007-10-15

    This research project falls in the domain of response surface methodology, which seeks cost-effective ways to accurately fit an approximate function to experimental data. Modeling and computer simulation are essential tools in modern science and engineering. A computer simulation can be viewed as a function that receives input from a given parameter space and produces an output. Running the simulation repeatedly amounts to an equivalent number of function evaluations, and for complex models, such function evaluations can be very time-consuming. It is then of paramount importance to intelligently choose a relatively small set of sample points in the parameter space at which to evaluate the given function, and then use this information to construct a surrogate function that is close to the original function and takes little time to evaluate. This study was divided into two parts. The first part consisted of comparing four sampling methods and two function approximation methods in terms of efficiency and accuracy for simple test functions. The sampling methods used were Monte Carlo, Quasi-Random LP{sub {tau}}, Maximin Latin Hypercubes, and Orthogonal-Array-Based Latin Hypercubes. The function approximation methods utilized were Multivariate Adaptive Regression Splines (MARS) and Support Vector Machines (SVM). The second part of the study concerned adaptive sampling methods with a focus on creating useful sets of sample points specifically for monotonic functions, functions with a single minimum and functions with a bounded first derivative.

  18. Approximate reasoning using terminological models

    NASA Technical Reports Server (NTRS)

    Yen, John; Vaidya, Nitin

    1992-01-01

    Term Subsumption Systems (TSS) form a knowledge-representation scheme in AI that can express the defining characteristics of concepts through a formal language that has a well-defined semantics and incorporates a reasoning mechanism that can deduce whether one concept subsumes another. However, TSS's have very limited ability to deal with the issue of uncertainty in knowledge bases. The objective of this research is to address issues in combining approximate reasoning with term subsumption systems. To do this, we have extended an existing AI architecture (CLASP) that is built on the top of a term subsumption system (LOOM). First, the assertional component of LOOM has been extended for asserting and representing uncertain propositions. Second, we have extended the pattern matcher of CLASP for plausible rule-based inferences. Third, an approximate reasoning model has been added to facilitate various kinds of approximate reasoning. And finally, the issue of inconsistency in truth values due to inheritance is addressed using justification of those values. This architecture enhances the reasoning capabilities of expert systems by providing support for reasoning under uncertainty using knowledge captured in TSS. Also, as definitional knowledge is explicit and separate from heuristic knowledge for plausible inferences, the maintainability of expert systems could be improved.

  19. Adiabatic approximation and fluctuations in exciton-polariton condensates

    NASA Astrophysics Data System (ADS)

    Bobrovska, Nataliya; Matuszewski, Michał

    2015-07-01

    We study the relation between the models commonly used to describe the dynamics of nonresonantly pumped exciton-polariton condensates, namely the ones described by the complex Ginzburg-Landau equation, and by the open-dissipative Gross-Pitaevskii equation including a separate equation for the reservoir density. In particular, we focus on the validity of the adiabatic approximation and small density fluctuations approximation that allow one to reduce the coupled condensate-reservoir dynamics to a single partial differential equation. We find that the adiabatic approximation consists of three independent analytical conditions that have to be fulfilled simultaneously. By investigating stochastic versions of the two corresponding models, we verify that the breakdown of these approximations can lead to discrepancies in correlation lengths and distributions of fluctuations. Additionally, we consider the phase diffusion and number fluctuations of a condensate in a box, and show that self-consistent description requires treatment beyond the typical Bogoliubov approximation.

  20. An approximation theory for the identification of linear thermoelastic systems

    NASA Technical Reports Server (NTRS)

    Rosen, I. G.; Su, Chien-Hua Frank

    1990-01-01

    An abstract approximation framework and convergence theory for the identification of thermoelastic systems is developed. Starting from an abstract operator formulation consisting of a coupled second order hyperbolic equation of elasticity and first order parabolic equation for heat conduction, well-posedness is established using linear semigroup theory in Hilbert space, and a class of parameter estimation problems is then defined involving mild solutions. The approximation framework is based upon generic Galerkin approximation of the mild solutions, and convergence of solutions of the resulting sequence of approximating finite dimensional parameter identification problems to a solution of the original infinite dimensional inverse problem is established using approximation results for operator semigroups. An example involving the basic equations of one dimensional linear thermoelasticity and a linear spline based scheme are discussed. Numerical results indicate how the approach might be used in a study of damping mechanisms in flexible structures.

  1. Bond selective chemistry beyond the adiabatic approximation

    SciTech Connect

    Butler, L.J.

    1993-12-01

    One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.

  2. Strong washout approximation to resonant leptogenesis

    SciTech Connect

    Garbrecht, Björn; Gautier, Florian; Klaric, Juraj E-mail: florian.gautier@tum.de

    2014-09-01

    We show that the effective decay asymmetry for resonant Leptogenesis in the strong washout regime with two sterile neutrinos and a single active flavour can in wide regions of parameter space be approximated by its late-time limit ε=Xsin(2φ)/(X{sup 2}+sin{sup 2}φ), where X=8πΔ/(|Y{sub 1}|{sup 2}+|Y{sub 2}|{sup 2}), Δ=4(M{sub 1}-M{sub 2})/(M{sub 1}+M{sub 2}), φ=arg(Y{sub 2}/Y{sub 1}), and M{sub 1,2}, Y{sub 1,2} are the masses and Yukawa couplings of the sterile neutrinos. This approximation in particular extends to parametric regions where |Y{sub 1,2}|{sup 2}>> Δ, i.e. where the width dominates the mass splitting. We generalise the formula for the effective decay asymmetry to the case of several flavours of active leptons and demonstrate how this quantity can be used to calculate the lepton asymmetry for phenomenological scenarios that are in agreement with the observed neutrino oscillations. We establish analytic criteria for the validity of the late-time approximation for the decay asymmetry and compare these with numerical results that are obtained by solving for the mixing and the oscillations of the sterile neutrinos. For phenomenologically viable models with two sterile neutrinos, we find that the flavoured effective late-time decay asymmetry can be applied throughout parameter space.

  3. Approximation error in PDE-based modelling of vehicular platoons

    NASA Astrophysics Data System (ADS)

    Hao, He; Barooah, Prabir

    2012-08-01

    We study the problem of how much error is introduced in approximating the dynamics of a large vehicular platoon by using a partial differential equation, as was done in Barooah, Mehta, and Hespanha [Barooah, P., Mehta, P.G., and Hespanha, J.P. (2009), 'Mistuning-based Decentralised Control of Vehicular Platoons for Improved Closed Loop Stability', IEEE Transactions on Automatic Control, 54, 2100-2113], Hao, Barooah, and Mehta [Hao, H., Barooah, P., and Mehta, P.G. (2011), 'Stability Margin Scaling Laws of Distributed Formation Control as a Function of Network Structure', IEEE Transactions on Automatic Control, 56, 923-929]. In particular, we examine the difference between the stability margins of the coupled-ordinary differential equations (ODE) model and its partial differential equation (PDE) approximation, which we call the approximation error. The stability margin is defined as the absolute value of the real part of the least stable pole. The PDE model has proved useful in the design of distributed control schemes (Barooah et al. 2009; Hao et al. 2011); it provides insight into the effect of gains of local controllers on the closed-loop stability margin that is lacking in the coupled-ODE model. Here we show that the ratio of the approximation error to the stability margin is O(1/N), where N is the number of vehicles. Thus, the PDE model is an accurate approximation of the coupled-ODE model when N is large. Numerical computations are provided to corroborate the analysis.

  4. Neighbourhood approximation using randomized forests.

    PubMed

    Konukoglu, Ender; Glocker, Ben; Zikic, Darko; Criminisi, Antonio

    2013-10-01

    Leveraging available annotated data is an essential component of many modern methods for medical image analysis. In particular, approaches making use of the "neighbourhood" structure between images for this purpose have shown significant potential. Such techniques achieve high accuracy in analysing an image by propagating information from its immediate "neighbours" within an annotated database. Despite their success in certain applications, wide use of these methods is limited due to the challenging task of determining the neighbours for an out-of-sample image. This task is either computationally expensive due to large database sizes and costly distance evaluations, or infeasible due to distance definitions over semantic information, such as ground truth annotations, which is not available for out-of-sample images. This article introduces Neighbourhood Approximation Forests (NAFs), a supervised learning algorithm providing a general and efficient approach for the task of approximate nearest neighbour retrieval for arbitrary distances. Starting from an image training database and a user-defined distance between images, the algorithm learns to use appearance-based features to cluster images approximating the neighbourhood structured induced by the distance. NAF is able to efficiently infer nearest neighbours of an out-of-sample image, even when the original distance is based on semantic information. We perform experimental evaluation in two different scenarios: (i) age prediction from brain MRI and (ii) patch-based segmentation of unregistered, arbitrary field of view CT images. The results demonstrate the performance, computational benefits, and potential of NAF for different image analysis applications. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Topics in Multivariate Approximation Theory.

    DTIC Science & Technology

    1982-05-01

    of the Bramble -Hilbert lemma (see Bramble & H𔃻hert (13ŕ). Kergin’s scheme raises some questions. In .ontrast £.t its univar- iate antecedent, it...J. R. Rice (19791# An adaptive algorithm for multivariate approximation giving optimal convergence rates, J.Approx. Theory 25, 337-359. J. H. Bramble ...J.Numer.Anal. 7, 112-124. J. H. Bramble & S. R. Hilbert (19711, BoUnds for a class of linear functionals with applications to Hermite interpolation

  6. Approximate transferability in conjugated polyalkenes

    NASA Astrophysics Data System (ADS)

    Eskandari, Keiamars; Mandado, Marcos; Mosquera, Ricardo A.

    2007-03-01

    QTAIM computed atomic and bond properties, as well as delocalization indices (obtained from electron densities computed at HF, MP2 and B3LYP levels) of several linear and branched conjugated polyalkenes and O- and N-containing conjugated polyenes have been employed to assess approximate transferable CH groups. The values of these properties indicate the effects of the functional group extend to four CH groups, whereas those of the terminal carbon affect up to three carbons. Ternary carbons also modify significantly the properties of atoms in α, β and γ.

  7. Improved non-approximability results

    SciTech Connect

    Bellare, M.; Sudan, M.

    1994-12-31

    We indicate strong non-approximability factors for central problems: N{sup 1/4} for Max Clique; N{sup 1/10} for Chromatic Number; and 66/65 for Max 3SAT. Underlying the Max Clique result is a proof system in which the verifier examines only three {open_quotes}free bits{close_quotes} to attain an error of 1/2. Underlying the Chromatic Number result is a reduction from Max Clique which is more efficient than previous ones.

  8. Approximation for Bayesian Ability Estimation.

    DTIC Science & Technology

    1987-02-18

    posterior pdfs of ande are given by p(-[Y) p(F) F P((y lei’ j)P )d. SiiJ i (4) a r~d p(e Iy) - p(t0) 1 J i P(Yij ei, (5) As shown in Tsutakawa and Lin...inverse A Hessian of the log of (27) with respect to , evaulatedat a Then, under regularity conditions, the marginal posterior pdf of O is...two-way contingency tables. Journal of Educational Statistics, 11, 33-56. Lindley, D.V. (1980). Approximate Bayesian methods. Trabajos Estadistica , 31

  9. Fermion tunneling beyond semiclassical approximation

    SciTech Connect

    Majhi, Bibhas Ranjan

    2009-02-15

    Applying the Hamilton-Jacobi method beyond the semiclassical approximation prescribed in R. Banerjee and B. R. Majhi, J. High Energy Phys. 06 (2008) 095 for the scalar particle, Hawking radiation as tunneling of the Dirac particle through an event horizon is analyzed. We show that, as before, all quantum corrections in the single particle action are proportional to the usual semiclassical contribution. We also compute the modifications to the Hawking temperature and Bekenstein-Hawking entropy for the Schwarzschild black hole. Finally, the coefficient of the logarithmic correction to entropy is shown to be related with the trace anomaly.

  10. Generalized Gradient Approximation Made Simple

    SciTech Connect

    Perdew, J.P.; Burke, K.; Ernzerhof, M.

    1996-10-01

    Generalized gradient approximations (GGA{close_quote}s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. {copyright} {ital 1996 The American Physical Society.}

  11. Role of Intermediate Filaments in Vesicular Traffic

    PubMed Central

    Margiotta, Azzurra; Bucci, Cecilia

    2016-01-01

    Intermediate filaments are an important component of the cellular cytoskeleton. The first established role attributed to intermediate filaments was the mechanical support to cells. However, it is now clear that intermediate filaments have many different roles affecting a variety of other biological functions, such as the organization of microtubules and microfilaments, the regulation of nuclear structure and activity, the control of cell cycle and the regulation of signal transduction pathways. Furthermore, a number of intermediate filament proteins have been involved in the acquisition of tumorigenic properties. Over the last years, a strong involvement of intermediate filament proteins in the regulation of several aspects of intracellular trafficking has strongly emerged. Here, we review the functions of intermediate filaments proteins focusing mainly on the recent knowledge gained from the discovery that intermediate filaments associate with key proteins of the vesicular membrane transport machinery. In particular, we analyze the current understanding of the contribution of intermediate filaments to the endocytic pathway. PMID:27120621

  12. Laguerre approximation of random foams

    NASA Astrophysics Data System (ADS)

    Liebscher, André

    2015-09-01

    Stochastic models for the microstructure of foams are valuable tools to study the relations between microstructure characteristics and macroscopic properties. Owing to the physical laws behind the formation of foams, Laguerre tessellations have turned out to be suitable models for foams. Laguerre tessellations are weighted generalizations of Voronoi tessellations, where polyhedral cells are formed through the interaction of weighted generator points. While both share the same topology, the cell curvature of foams allows only an approximation by Laguerre tessellations. This makes the model fitting a challenging task, especially when the preservation of the local topology is required. In this work, we propose an inversion-based approach to fit a Laguerre tessellation model to a foam. The idea is to find a set of generator points whose tessellation best fits the foam's cell system. For this purpose, we transform the model fitting into a minimization problem that can be solved by gradient descent-based optimization. The proposed algorithm restores the generators of a tessellation if it is known to be Laguerre. If, as in the case of foams, no exact solution is possible, an approximative solution is obtained that maintains the local topology.

  13. Wavelet Approximation in Data Assimilation

    NASA Technical Reports Server (NTRS)

    Tangborn, Andrew; Atlas, Robert (Technical Monitor)

    2002-01-01

    Estimation of the state of the atmosphere with the Kalman filter remains a distant goal because of high computational cost of evolving the error covariance for both linear and nonlinear systems. Wavelet approximation is presented here as a possible solution that efficiently compresses both global and local covariance information. We demonstrate the compression characteristics on the the error correlation field from a global two-dimensional chemical constituent assimilation, and implement an adaptive wavelet approximation scheme on the assimilation of the one-dimensional Burger's equation. In the former problem, we show that 99%, of the error correlation can be represented by just 3% of the wavelet coefficients, with good representation of localized features. In the Burger's equation assimilation, the discrete linearized equations (tangent linear model) and analysis covariance are projected onto a wavelet basis and truncated to just 6%, of the coefficients. A nearly optimal forecast is achieved and we show that errors due to truncation of the dynamics are no greater than the errors due to covariance truncation.

  14. Rational approximations to fluid properties

    SciTech Connect

    Kincaid, J.M.

    1990-05-01

    The purpose of this report is to summarize some results that were presented at the Spring AIChE meeting in Orlando, Florida (20 March 1990). We report on recent attempts to develop a systematic method, based on the technique of rational approximation, for creating mathematical models of real-fluid equations of state and related properties. Equation-of-state models for real fluids are usually created by selecting a function {tilde p} (T,{rho}) that contains a set of parameters {l brace}{gamma}{sub i}{r brace}; the {l brace}{gamma}{sub i}{r brace} is chosen such that {tilde p}(T,{rho}) provides a good fit to the experimental data. (Here p is the pressure, T the temperature and {rho} is the density). In most cases a nonlinear least-squares numerical method is used to determine {l brace}{gamma}{sub i}{r brace}. There are several drawbacks to this method: one has essentially to guess what {tilde p}(T,{rho}) should be; the critical region is seldom fit very well and nonlinear numerical methods are time consuming and sometimes not very stable. The rational approximation approach we describe may eliminate all of these drawbacks. In particular it lets the data choose the function {tilde p}(T,{rho}) and its numerical implementation involves only linear algorithms. 27 refs., 5 figs.

  15. Why Are C3-C4 Intermediate Species Rare?

    NASA Astrophysics Data System (ADS)

    Johnson, J. E.; Field, C. B.; Berry, J. A.

    2014-12-01

    While C3-C4 intermediate photosynthesis is thought to represent the evolutionary bridge between C3 and C4 photosynthesis, C3-C4 intermediate species are ecologically rare in comparison to both C3 and C4 species. Here, we report results from a laboratory experiment, field observations, and model simulations that suggest a new explanation for the ecological rarity of C3-C4 intermediate species. In the laboratory experiment, we combined gas exchange and fluorescence to characterize the temperature response of photosynthesis in three closely-related species in the genus Flaveria that are representatives of the C3, C3-C4 intermediate, and C4 photosynthetic pathways. The leaf temperature that maximized the quantum yield for CO2 assimilation (Topt(ΦCO2)) was 24.9 ± 0.7°C in Flaveria robusta (C3), 29.8 ± 1.0°C in F. chloraefolia (C3-C4), and 35.7 ± 0.8°C in F. bidentis (C4), and was linearly related to the temperature sensitivity of the coupling between CO2 assimilation and electron transport (d(ΦCO2/ ΦPSII)/dT)). While F. chloraefolia does not simultaneously occur with F. robusta and F. bidentis in naturally-assembled communities, this C3-C4 intermediate species does occur with other C3 and C4 species. During the growing season in two of these mixed-photosynthetic-type communities, leaf temperatures for F. chloraefolia were similar to the Topt(ΦCO2) determined in the laboratory. A model of maximum potential carbon gain suggests that competitive coexistence of C3, C3-C4 intermediate, and C4 species could be dependent on a temperature regime that highlights the distinct relative advantages of the C3-C4 intermediate pathway. In combination, these results suggest that the relative temperature sensitivity of the C3, C3-C4 intermediate, and C4 photosynthetic pathways combined with environmental variation in temperature may help to explain why C3-C4 intermediate species are generally rare.

  16. Interplay of approximate planning strategies.

    PubMed

    Huys, Quentin J M; Lally, Níall; Faulkner, Paul; Eshel, Neir; Seifritz, Erich; Gershman, Samuel J; Dayan, Peter; Roiser, Jonathan P

    2015-03-10

    Humans routinely formulate plans in domains so complex that even the most powerful computers are taxed. To do so, they seem to avail themselves of many strategies and heuristics that efficiently simplify, approximate, and hierarchically decompose hard tasks into simpler subtasks. Theoretical and cognitive research has revealed several such strategies; however, little is known about their establishment, interaction, and efficiency. Here, we use model-based behavioral analysis to provide a detailed examination of the performance of human subjects in a moderately deep planning task. We find that subjects exploit the structure of the domain to establish subgoals in a way that achieves a nearly maximal reduction in the cost of computing values of choices, but then combine partial searches with greedy local steps to solve subtasks, and maladaptively prune the decision trees of subtasks in a reflexive manner upon encountering salient losses. Subjects come idiosyncratically to favor particular sequences of actions to achieve subgoals, creating novel complex actions or "options."

  17. Indexing the approximate number system.

    PubMed

    Inglis, Matthew; Gilmore, Camilla

    2014-01-01

    Much recent research attention has focused on understanding individual differences in the approximate number system, a cognitive system believed to underlie human mathematical competence. To date researchers have used four main indices of ANS acuity, and have typically assumed that they measure similar properties. Here we report a study which questions this assumption. We demonstrate that the numerical ratio effect has poor test-retest reliability and that it does not relate to either Weber fractions or accuracy on nonsymbolic comparison tasks. Furthermore, we show that Weber fractions follow a strongly skewed distribution and that they have lower test-retest reliability than a simple accuracy measure. We conclude by arguing that in the future researchers interested in indexing individual differences in ANS acuity should use accuracy figures, not Weber fractions or numerical ratio effects.

  18. Approximating metal-insulator transitions

    NASA Astrophysics Data System (ADS)

    Danieli, Carlo; Rayanov, Kristian; Pavlov, Boris; Martin, Gaven; Flach, Sergej

    2015-12-01

    We consider quantum wave propagation in one-dimensional quasiperiodic lattices. We propose an iterative construction of quasiperiodic potentials from sequences of potentials with increasing spatial period. At each finite iteration step, the eigenstates reflect the properties of the limiting quasiperiodic potential properties up to a controlled maximum system size. We then observe approximate Metal-Insulator Transitions (MIT) at the finite iteration steps. We also report evidence on mobility edges, which are at variance to the celebrated Aubry-André model. The dynamics near the MIT shows a critical slowing down of the ballistic group velocity in the metallic phase, similar to the divergence of the localization length in the insulating phase.

  19. Intermediate resonance of inelastic 12C + 12C scattering

    NASA Astrophysics Data System (ADS)

    Osamu, Tanimura

    1980-01-01

    The intermediate resonances observed in the inelastic 12C + 12C cross sections to the single and mutual 2 1+(4.43 MeV) excitations and the single 3 1- (9.64 MeV) excitation are studied by the coupled-channel method with the use of the coupling interaction derived by the folding procedure between 12C and 12C. It is shown that the model is successful in reproducing the gross structures of the inelastic cross sections and especially the correlated resonance energies of the inelastic channels. The inelastic resonances are shown to be due to the molecular resonances in an adiabatic potential between two 12C, which reproduces correctly the coupled channel resonances.

  20. Ideal amino acid exchange forms for approximating substitution matrices.

    PubMed

    Pokarowski, Piotr; Kloczkowski, Andrzej; Nowakowski, Szymon; Pokarowska, Maria; Jernigan, Robert L; Kolinski, Andrzej

    2007-11-01

    We have analyzed 29 published substitution matrices (SMs) and five statistical protein contact potentials (CPs) for comparison. We find that popular, 'classical' SMs obtained mainly from sequence alignments of globular proteins are mostly correlated by at least a value of 0.9. The BLOSUM62 is the central element of this group. A second group includes SMs derived from alignments of remote homologs or transmembrane proteins. These matrices correlate better with classical SMs (0.8) than among themselves (0.7). A third group consists of intermediate links between SMs and CPs - matrices and potentials that exhibit mutual correlations of at least 0.8. Next, we show that SMs can be approximated with a correlation of 0.9 by expressions c(0) + x(i)x(j) + y(i)y(j) + z(i)z(j), 1approximation were used to derive ideal amino acid interaction forms from CPs. Both approximations allow us to understand general trends in amino acid similarity and can help improve multiple sequence alignments using the fast Fourier transform (MAFFT), fast threading or another methods based on alignments of physicochemical profiles of protein sequences. The use of this approximation in sequence alignments instead of a classical SM yields results that differ by less than 5%. Intermediate links between SMs and CPs, new formulas for approximating these matrices, and the highly significant dependence of classical SMs on coil preferences are new findings.

  1. IONIS: Approximate atomic photoionization intensities

    NASA Astrophysics Data System (ADS)

    Heinäsmäki, Sami

    2012-02-01

    A program to compute relative atomic photoionization cross sections is presented. The code applies the output of the multiconfiguration Dirac-Fock method for atoms in the single active electron scheme, by computing the overlap of the bound electron states in the initial and final states. The contribution from the single-particle ionization matrix elements is assumed to be the same for each final state. This method gives rather accurate relative ionization probabilities provided the single-electron ionization matrix elements do not depend strongly on energy in the region considered. The method is especially suited for open shell atoms where electronic correlation in the ionic states is large. Program summaryProgram title: IONIS Catalogue identifier: AEKK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1149 No. of bytes in distributed program, including test data, etc.: 12 877 Distribution format: tar.gz Programming language: Fortran 95 Computer: Workstations Operating system: GNU/Linux, Unix Classification: 2.2, 2.5 Nature of problem: Photoionization intensities for atoms. Solution method: The code applies the output of the multiconfiguration Dirac-Fock codes Grasp92 [1] or Grasp2K [2], to compute approximate photoionization intensities. The intensity is computed within the one-electron transition approximation and by assuming that the sum of the single-particle ionization probabilities is the same for all final ionic states. Restrictions: The program gives nonzero intensities for those transitions where only one electron is removed from the initial configuration(s). Shake-type many-electron transitions are not computed. The ionized shell must be closed in the initial state. Running time: Few seconds for a

  2. Criegee Intermediates React with Levoglucosan on Water.

    PubMed

    Enami, Shinichi; Hoffmann, Michael R; Colussi, A J

    2017-08-17

    Levoglucosan (Levo), a C6-anhydrosaccharide produced in the combustion of cellulosic materials, is the major component of aerosols produced from biomass burning over vast regions worldwide. Levo has long been considered chemically inert and thus has been used as a tracer of biomass burning sources. However, we now show that sugars including Levo, glucose, arabitol, and mannitol react rapidly with Criegee intermediates (CIs) generated during the ozonolysis of sesquiterpenes on the surface of water:acetonitrile microjets. Hydrophilic Levo reacts faster with CIs than with water or surface-active 1-octanol at air-aqueous interfaces. This unexpected phenomenon is likely associated with the relatively low water density at air-aqueous interfaces coupled with a higher gas-phase acidity of the saccharide hydroxyl groups (i.e., -OH) versus n-alkanols. Results presented herein show that aerosol saccharides are in fact reactive toward CIs. Given the abundance of saccharides in the atmosphere, they may be important contributors to the growth and mass loading of secondary organic aerosols.

  3. Substrate radical intermediates in soluble methane monooxygenase.

    PubMed

    Liu, Aimin; Jin, Yi; Zhang, Jingyan; Brazeau, Brian J; Lipscomb, John D

    2005-12-09

    EPR spin-trapping experiments were carried out using the three-component soluble methane monooxygenase (MMO). Spin-traps 5,5-dimethyl-1-pyrroline N-oxide (DMPO), alpha-4-pyridyl-1-oxide N-tert-butylnitrone (POBN), and nitrosobenzene (NOB) were used to investigate the possible formation of substrate radical intermediates during catalysis. In contrast to a previous report, the NADH-coupled oxidations of various substrates did not produce any trapped radical species when DMPO or POBN was present. However, radicals were detected by these traps when only the MMO reductase component and NADH were present. DMPO and POBN were found to be weak inhibitors of the MMO reaction. In contrast, NOB is a strong inhibitor for the MMO-catalyzed nitrobenzene oxidation reaction. When NOB was used as a spin-trap in the complete MMO system with or without substrate, EPR signals from an NOB radical were detected. We propose that a molecule of NOB acts simultaneously as a substrate and a spin-trap for MMO, yielding the long-lived radical and supporting a stepwise mechanism for MMO.

  4. Selective insertion of sulfur dioxide reduction intermediates on graphene oxide.

    PubMed

    Humeres, Eduardo; Debacher, Nito A; Smaniotto, Alessandra; de Castro, Karen M; Benetoli, Luís O B; de Souza, Eduardo P; Moreira, Regina de F P M; Lopes, Cristiane N; Schreiner, Wido H; Canle, Moisés; Santaballa, J Arturo

    2014-04-22

    Graphite microparticles (d50 6.20 μm) were oxidized by strong acids, and the resultant graphite oxide was thermally exfoliated to graphene oxide sheets (MPGO, C/O 1.53). Graphene oxide was treated with nonthermal plasma under a SO2 atmosphere at room temperature. The XPS spectrum showed that SO2 was inserted only as the oxidized intermediate at 168.7 eV in the S 2p region. Short thermal shocks at 600 and 400 °C, under an Ar atmosphere, produced reduced sulfur and carbon dioxide as shown by the XPS spectrum and TGA analysis coupled to FTIR. MPGO was also submitted to thermal reaction with SO2 at 630 °C, and the XPS spectrum in the S 2p region at 164.0 eV showed that this time only the nonoxidized episulfide intermediate was inserted. Plasma and thermal treatment produced a partial reduction of MPGO. The sequence of thermal reaction followed by plasma treatment inserted both sulfur intermediates. Because oxidized and nonoxidized intermediates have different reactivities, this selective insertion would allow the addition of selective types of organic fragments to the surface of graphene oxide.

  5. Approximate Riemann solvers for the Godunov SPH (GSPH)

    NASA Astrophysics Data System (ADS)

    Puri, Kunal; Ramachandran, Prabhu

    2014-08-01

    The Godunov Smoothed Particle Hydrodynamics (GSPH) method is coupled with non-iterative, approximate Riemann solvers for solutions to the compressible Euler equations. The use of approximate solvers avoids the expensive solution of the non-linear Riemann problem for every interacting particle pair, as required by GSPH. In addition, we establish an equivalence between the dissipative terms of GSPH and the signal based SPH artificial viscosity, under the restriction of a class of approximate Riemann solvers. This equivalence is used to explain the anomalous “wall heating” experienced by GSPH and we provide some suggestions to overcome it. Numerical tests in one and two dimensions are used to validate the proposed Riemann solvers. A general SPH pairing instability is observed for two-dimensional problems when using unequal mass particles. In general, Ducowicz Roe's and HLLC approximate Riemann solvers are found to be suitable replacements for the iterative Riemann solver in the original GSPH scheme.

  6. Intermediate endpoint biomarkers for lung cancer chemoprevention

    NASA Astrophysics Data System (ADS)

    MacAulay, Calum E.; Lam, Stephen; Klein-Parker, Helga; Gazdar, Adi; Guillaud, Martial; Payne, Peter W.; Le Riche, Jean C.; Dawe, Chris; Band, Pierre; Palcic, Branko

    1998-04-01

    Given the demographics of current and ex-smoking populations in North America, lung cancer will be a major problem in the foreseeable future. Early detection and treatment of lung cancer holds great promise for the management of this disease. Unlike cervical cancer, the physical, complete removal/destruction of all dysplastic lesions in the bronchial tree is not possible; however, treatment of the lesions using a chemopreventive agent is. Intermediate biomarkers have been used to screen promising chemopreventive agents for larger population studies. We have examined the natural history of lung cancer development by following a group of subjects at high risk of developing lung cancer using fluorescence endoscopy to identify the areas of abnormality for biopsy. Approximately 900 biopsies have been collected in this fashion and graded by at least two experienced, expert pathologists. Using an interactive version of the Cyto-Savant (Oncometrics Imaging Corp.), cytometric and tissue architectural data were collected from these biopsies. Using only the data from the normal and invasive cancer biopsies, quantitative morphometric and architectural indices were generated and calculated for all the collected biopsies. These indices were compared with Loss of Heterozygosity (LOH) of ten sites commonly associated with cancer. These results and the application of these quantitative measures to two small chemoprevention studies will be reported.

  7. Gravitropism in roots of intermediate-starch mutants of Arabidopsis

    NASA Technical Reports Server (NTRS)

    Kiss, J. Z.; Wright, J. B.; Caspar, T.

    1996-01-01

    Gravitropism was studied in roots of wild type (WT) Arabidopsis thaliana (L.) Heynh. (strain Wassilewskija) and three starch-deficient mutants that were generated by T-DNA insertional mutagenesis. One of these mutants was starchless while the other two were intermediate mutants, which had 51% and 60%, respectively, of the WT amount of starch as determined by light and electron microscopy. The four parameters used to assay gravitropism were: orientation during vertical growth, time course of curvature, induction, and intermittent stimulation experiments. WT roots were much more responsive to gravity than were roots of the starchless mutant, and the intermediate starch mutants exhibited an intermediate graviresponse. Our data suggest that lowered starch content in the mutants primarily affects gravitropism rather than differential growth because both phototropic curvature and growth rates were approximately equal among all four genotypes. Since responses of intermediate-starch mutants were closer to the WT response than to the starchless mutant, it appears that 51-60% of the WT level of starch is near the threshold amount needed for full gravitropic sensitivity. While other interpretations are possible, the data are consistent with the starch statolith hypothesis for gravity perception in that the degree of graviresponsiveness is proportional to the total mass of plastids per cell.

  8. Intermediate inflation from a non-canonical scalar field

    NASA Astrophysics Data System (ADS)

    Rezazadeh, K.; Karami, K.; Karimi, P.

    2015-09-01

    We study the intermediate inflation in a non-canonical scalar field framework with a power-like Lagrangian. We show that in contrast with the standard canonical intermediate inflation, our non-canonical model is compatible with the observational results of Planck 2015. Also, we estimate the equilateral non-Gaussianity parameter which is in well agreement with the prediction of Planck 2015. Then, we obtain an approximation for the energy scale at the initial time of inflation and show that it can be of order of the Planck energy scale, i.e. MP ~ 1018GeV. We will see that after a short period of time, inflation enters in the slow-roll regime that its energy scale is of order MP/100 ~ 1016GeV and the horizon exit takes place in this energy scale. We also examine an idea in our non-canonical model to overcome the central drawback of intermediate inflation which is the fact that inflation never ends. We solve this problem without disturbing significantly the nature of the intermediate inflation until the time of horizon exit.

  9. Gravitropism in roots of intermediate-starch mutants of Arabidopsis

    NASA Technical Reports Server (NTRS)

    Kiss, J. Z.; Wright, J. B.; Caspar, T.

    1996-01-01

    Gravitropism was studied in roots of wild type (WT) Arabidopsis thaliana (L.) Heynh. (strain Wassilewskija) and three starch-deficient mutants that were generated by T-DNA insertional mutagenesis. One of these mutants was starchless while the other two were intermediate mutants, which had 51% and 60%, respectively, of the WT amount of starch as determined by light and electron microscopy. The four parameters used to assay gravitropism were: orientation during vertical growth, time course of curvature, induction, and intermittent stimulation experiments. WT roots were much more responsive to gravity than were roots of the starchless mutant, and the intermediate starch mutants exhibited an intermediate graviresponse. Our data suggest that lowered starch content in the mutants primarily affects gravitropism rather than differential growth because both phototropic curvature and growth rates were approximately equal among all four genotypes. Since responses of intermediate-starch mutants were closer to the WT response than to the starchless mutant, it appears that 51-60% of the WT level of starch is near the threshold amount needed for full gravitropic sensitivity. While other interpretations are possible, the data are consistent with the starch statolith hypothesis for gravity perception in that the degree of graviresponsiveness is proportional to the total mass of plastids per cell.

  10. Racah materials: role of atomic multiplets in intermediate valence systems

    PubMed Central

    Shick, A. B.; Havela, L.; Lichtenstein, A. I.; Katsnelson, M. I.

    2015-01-01

    We address the long-standing mystery of the nonmagnetic insulating state of the intermediate valence compound SmB6. Within a combination of the local density approximation (LDA) and an exact diagonalization (ED) of an effective discrete Anderson impurity model, the intermediate valence ground state with the f-shell occupation 〈n4f〉 = 5.6 is found for the Sm atom in SmB6. This ground state is a singlet, and the first excited triplet state ~3 meV higher in the energy. SmB6 is a narrow band insulator already in LDA, with the direct band gap of ~10 meV. The electron correlations increase the band gap which now becomes indirect. Thus, the many-body effects are relevant to form the indirect band gap, crucial for the idea of “topological Kondo insulator" in SmB6. Also, an actinide analog PuB6 is considered, and the intermediate valence singlet ground state is found for the Pu atom. We propose that [Sm, Pu]B6 belong to a new class of the intermediate valence materials with the multi-orbital “Kondo-like" singlet ground-state. Crucial role of complex spin-orbital f  n–f  n+1 multiplet structure differently hybridized with ligand states in such Racah materials is discussed. PMID:26490021

  11. Intermediate inflation from a non-canonical scalar field

    SciTech Connect

    Rezazadeh, K.; Karami, K.; Karimi, P. E-mail: KKarami@uok.ac.ir

    2015-09-01

    We study the intermediate inflation in a non-canonical scalar field framework with a power-like Lagrangian. We show that in contrast with the standard canonical intermediate inflation, our non-canonical model is compatible with the observational results of Planck 2015. Also, we estimate the equilateral non-Gaussianity parameter which is in well agreement with the prediction of Planck 2015. Then, we obtain an approximation for the energy scale at the initial time of inflation and show that it can be of order of the Planck energy scale, i.e. M{sub P} ∼ 10{sup 18}GeV. We will see that after a short period of time, inflation enters in the slow-roll regime that its energy scale is of order M{sub P}/100 ∼ 10{sup 16}GeV and the horizon exit takes place in this energy scale. We also examine an idea in our non-canonical model to overcome the central drawback of intermediate inflation which is the fact that inflation never ends. We solve this problem without disturbing significantly the nature of the intermediate inflation until the time of horizon exit.

  12. Kinetic Intermediates in RNA Folding

    NASA Astrophysics Data System (ADS)

    Zarrinkar, Patrick P.; Williamson, James R.

    1994-08-01

    The folding pathways of large, highly structured RNA molecules are largely unexplored. Insight into both the kinetics of folding and the presence of intermediates was provided in a study of the Mg2+-induced folding of the Tetrahymena ribozyme by hybridization of complementary oligodeoxynucleotide probes. This RNA folds via a complex mechanism involving both Mg2+-dependent and Mg2+-independent steps. A hierarchical model for the folding pathway is proposed in which formation of one helical domain (P4-P6) precedes that of a second helical domain (P3-P7). The overall rate-limiting step is formation of P3-P7, and takes place with an observed rate constant of 0.72 ± 0.14 minute-1. The folding mechanism of large RNAs appears similar to that of many multidomain proteins in that formation of independently stable substructures precedes their association into the final conformation.

  13. Intermediate Filaments in Caenorhabditis elegans.

    PubMed

    Zuela, Noam; Gruenbaum, Yosef

    2016-01-01

    More than 70 different genes in humans and 12 different genes in Caenorhabditis elegans encode the superfamily of intermediate filament (IF) proteins. In C. elegans, similar to humans, these proteins are expressed in a cell- and tissue-specific manner, can assemble into heteropolymers and into 5-10nm wide filaments that account for the principal structural elements at the nuclear periphery, nucleoplasm, and cytoplasm. At least 5 of the 11 cytoplasmic IFs, as well as the nuclear IF, lamin, are essential. In this chapter, we will include a short review of our current knowledge of both cytoplasmic and nuclear IFs in C. elegans and will describe techniques used for their analyses. Copyright © 2016 Elsevier Inc. All rights reserved.

  14. INTERMEDIATE FILAMENTS IN SMOOTH MUSCLE

    PubMed Central

    Tang, Dale D.

    2008-01-01

    The intermediate filament (IF) network is one of the three cytoskeletal systems in smooth muscle. The type III IF proteins vimentin and desmin are major constituents of the network in smooth muscle cells and tissues. Lack of vimentin or desmin impairs contractile ability of various smooth muscle preparations, implying their important role for smooth muscle force development. The IF framework has long been viewed as a fixed cytostructure that solely provides mechanical integrity for the cell. However, recent studies suggest that the IF cytoskeleton is dynamic in mammalian cells in response to various external stimulation. In this review, the structure and biological properties of IF proteins in smooth muscle are summarized. The role of IF proteins in the modulation of smooth muscle force development and redistribution/translocation of signaling partners (such as p130 Crk-associated substrate, CAS) is depicted. This review also summarizes our latest understanding on how the IF network may be regulated in smooth muscle. PMID:18256275

  15. Intermediate superconductive magnetic energy storage

    SciTech Connect

    Masuda, M.; Fujino, H.; Iwamoto, M.; Murakomi, M.; Shintomi, T.; Veda, K.

    1983-05-01

    In the past decade, the superconducting magnetic energy storage (SMES) for application to peak shaving in utility has been investigated in a manner to construct the huge superconducting coil in bed rock. To confine the strong electromagnetic forces accompanied with the high magnetic field, megaton structures, no matter how they will be constructed in a liquid helium temperature, are needed. To meet such a requirement, the revolutionary idea was proposed that the superconducting coil would be constructed on the underground bed rock. Here presented is a 10 MWh unit as an intermediate SMES that is a milestone along the distant way of RandD of SMES against 1,000 - 10,000 MWh unit which advocate the replacement of the hydro-pumped station. Therefore, even if the 10 MWh unit would not function as a storage in the utility network, its design should also consider the same situation.

  16. Displays for future intermediate UAV

    NASA Astrophysics Data System (ADS)

    Desjardins, Daniel; Metzler, James; Blakesley, David; Rister, Courtney; Nuhu, Abdul-Razak

    2008-04-01

    The Dedicated Autonomous Extended Duration Airborne Long-range Utility System (DAEDALUS) is a prototype Unmanned Aerial Vehicle (UAV) that won the 2007 AFRL Commander's Challenge. The purpose of the Commander's Challenge was to find an innovative solution to urgent warfighter needs by designing a UAV with increased persistence for tactical employment of sensors and communication systems. DAEDALUS was chosen as a winning prototype by AFRL, AFMC and SECAF. Follow-on units are intended to fill an intermediate role between currently fielded Tier I and Tier II UAV's. The UAV design discussed in this paper, including sensors and displays, will enter Phase II for Rapid Prototype Development with the intent of developing the design for eventual production. This paper will discuss the DAEDALUS UAV prototype system, with particular focus on its communications, to include the infrared sensor and electro-optical camera, but also displays, specifically man-portable.

  17. Microleakage of intermediate restorative materials.

    PubMed

    Lim, K C

    1990-03-01

    This study compares the microleakage of a glass ionomer cement, Ketac Fil, used without cavity conditioning, with the established intermediate restorative materials, Cavit-W, and a reinforced zinc oxide-eugenol cement, Kalzinol. Microleakage was assessed using an electrochemical technique. At the end of 30 days, the materials tested, listed in decreasing order of microleakage, were Cavit-W, Ketac Fil inserted without cavity conditioning, Kalzinol, and the control group of Ketac Fil inserted into conditioned cavities. There was no significant difference in the microleakage observed in Ketac Fil restorations inserted without cavity conditioning and Kalzinol (p = 0.450), while the differences between the other groups were highly significant (p less than 0.001).

  18. Multidimensional stochastic approximation Monte Carlo

    NASA Astrophysics Data System (ADS)

    Zablotskiy, Sergey V.; Ivanov, Victor A.; Paul, Wolfgang

    2016-06-01

    Stochastic Approximation Monte Carlo (SAMC) has been established as a mathematically founded powerful flat-histogram Monte Carlo method, used to determine the density of states, g (E ) , of a model system. We show here how it can be generalized for the determination of multidimensional probability distributions (or equivalently densities of states) of macroscopic or mesoscopic variables defined on the space of microstates of a statistical mechanical system. This establishes this method as a systematic way for coarse graining a model system, or, in other words, for performing a renormalization group step on a model. We discuss the formulation of the Kadanoff block spin transformation and the coarse-graining procedure for polymer models in this language. We also apply it to a standard case in the literature of two-dimensional densities of states, where two competing energetic effects are present g (E1,E2) . We show when and why care has to be exercised when obtaining the microcanonical density of states g (E1+E2) from g (E1,E2) .

  19. Randomized approximate nearest neighbors algorithm

    PubMed Central

    Jones, Peter Wilcox; Osipov, Andrei; Rokhlin, Vladimir

    2011-01-01

    We present a randomized algorithm for the approximate nearest neighbor problem in d-dimensional Euclidean space. Given N points {xj} in , the algorithm attempts to find k nearest neighbors for each of xj, where k is a user-specified integer parameter. The algorithm is iterative, and its running time requirements are proportional to T·N·(d·(log d) + k·(d + log k)·(log N)) + N·k2·(d + log k), with T the number of iterations performed. The memory requirements of the procedure are of the order N·(d + k). A by-product of the scheme is a data structure, permitting a rapid search for the k nearest neighbors among {xj} for an arbitrary point . The cost of each such query is proportional to T·(d·(log d) + log(N/k)·k·(d + log k)), and the memory requirements for the requisite data structure are of the order N·(d + k) + T·(d + N). The algorithm utilizes random rotations and a basic divide-and-conquer scheme, followed by a local graph search. We analyze the scheme’s behavior for certain types of distributions of {xj} and illustrate its performance via several numerical examples. PMID:21885738

  20. Interplay of approximate planning strategies

    PubMed Central

    Huys, Quentin J. M.; Lally, Níall; Faulkner, Paul; Eshel, Neir; Seifritz, Erich; Gershman, Samuel J.; Dayan, Peter; Roiser, Jonathan P.

    2015-01-01

    Humans routinely formulate plans in domains so complex that even the most powerful computers are taxed. To do so, they seem to avail themselves of many strategies and heuristics that efficiently simplify, approximate, and hierarchically decompose hard tasks into simpler subtasks. Theoretical and cognitive research has revealed several such strategies; however, little is known about their establishment, interaction, and efficiency. Here, we use model-based behavioral analysis to provide a detailed examination of the performance of human subjects in a moderately deep planning task. We find that subjects exploit the structure of the domain to establish subgoals in a way that achieves a nearly maximal reduction in the cost of computing values of choices, but then combine partial searches with greedy local steps to solve subtasks, and maladaptively prune the decision trees of subtasks in a reflexive manner upon encountering salient losses. Subjects come idiosyncratically to favor particular sequences of actions to achieve subgoals, creating novel complex actions or “options.” PMID:25675480

  1. Femtolensing: Beyond the semiclassical approximation

    NASA Technical Reports Server (NTRS)

    Ulmer, Andrew; Goodman, Jeremy

    1995-01-01

    Femtolensoing is a gravitational lensing effect in which the magnification is a function not only of the position and sizes of the source and lens, but also of the wavelength of light. Femtolensing is the only known effect of 10(exp -13) - 10(exp -16) solar mass) dark-matter objects and may possibly be detectable in cosmological gamma-ray burst spectra. We present a new and efficient algorithm for femtolensing calculation in general potentials. The physical optics results presented here differ at low frequencies from the semiclassical approximation, in which the flux is attributed to a finite number of mutually coherent images. At higher frequencies, our results agree well with the semicalssical predictions. Applying our method to a point-mass lens with external shear, we find complex events that have structure at both large and small spectral resolution. In this way, we show that femtolensing may be observable for lenses up to 10(exp -11) solar mass, much larger than previously believed. Additionally, we discuss the possibility of a search femtolensing of white dwarfs in the Large Magellanic Cloud at optical wavelengths.

  2. Use of a biosynthetic intermediate to explore the chemical diversity of pseudo-natural fungal polyketides

    NASA Astrophysics Data System (ADS)

    Asai, Teigo; Tsukada, Kento; Ise, Satomi; Shirata, Naoki; Hashimoto, Makoto; Fujii, Isao; Gomi, Katsuya; Nakagawara, Kosuke; Kodama, Eiichi N.; Oshima, Yoshiteru

    2015-09-01

    The structural complexity and diversity of natural products make them attractive sources for potential drug discovery, with their characteristics being derived from the multi-step combination of enzymatic and non-enzymatic conversions of intermediates in each biosynthetic pathway. Intermediates that exhibit multipotent behaviour have great potential for use as starting points in diversity-oriented synthesis. Inspired by the biosynthetic pathways that form complex metabolites from simple intermediates, we developed a semi-synthetic process that combines heterologous biosynthesis and artificial diversification. The heterologous biosynthesis of fungal polyketide intermediates led to the isolation of novel oligomers and provided evidence for ortho-quinonemethide equivalency in their isochromene form. The intrinsic reactivity of the isochromene polyketide enabled us to access various new chemical entities by modifying and remodelling the polyketide core and through coupling with indole molecules. We thus succeeded in generating exceptionally diverse pseudo-natural polyketides through this process and demonstrated an advanced method of using biosynthetic intermediates.

  3. Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.

    PubMed

    Kats, Daniel; Kreplin, David; Werner, Hans-Joachim; Manby, Frederick R

    2015-02-14

    An explicitly correlated version of the distinguishable-cluster approximation is presented and extensively benchmarked. It is shown that the usual F12-type explicitly correlated approaches are applicable to distinguishable-cluster theory with single and double excitations, and the results show a significant improvement compared to coupled-cluster theory with singles and doubles for closed and open-shell systems. The resulting method can be applied in a black-box manner to systems with single- and multireference character. Most noticeably, optimized geometries are of coupled-cluster singles and doubles with perturbative triples quality or even better.

  4. GPR91: expanding the frontiers of Krebs cycle intermediates.

    PubMed

    de Castro Fonseca, Matheus; Aguiar, Carla J; da Rocha Franco, Joao Antônio; Gingold, Rafael N; Leite, M Fatima

    2016-01-12

    Since it was discovered, the citric acid cycle has been known to be central to cell metabolism and energy homeostasis. Mainly found in the mitochondrial matrix, some of the intermediates of the Krebs cycle are also present in the blood stream. Currently, there are several reports that indicate functional roles for Krebs intermediates out of its cycle. Succinate, for instance, acts as an extracellular ligand by binding to a G-protein coupled receptor, known as GPR91, expressed in kidney, liver, heart, retinal cells and possibly many other tissues, leading to a wide array of physiological and pathological effects. Through GPR91, succinate is involved in functions such as regulation of blood pressure, inhibition of lipolysis in white adipose tissue, development of retinal vascularization, cardiac hypertrophy and activation of stellate hepatic cells by ischemic hepatocytes. Along the current review, these new effects of succinate through GPR91 will be explored and discussed.

  5. Coupled cluster Green function: Model involving single and double excitations

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Shelton, William A.

    2016-04-14

    In this paper we report on the parallel implementation of the coupled-cluster (CC) Green function formulation (GF-CC) employing single and double excitations in the cluster operator (GF-CCSD). The detailed description of the underlying algorithm is provided, including the structure of ionization-potential- and electron-affinity-type intermediate tensors which enable to formulate GF-CC approach in a computationally feasible form. Several examples including calculations of ionization-potentials and electron a*ffinities for benchmark systems, which are juxtaposed against the experimental values, provide an illustration of the accuracies attainable in the GFCCSD simulations. We also discuss the structure of the CCSD self energies and discuss approximation that are geared to reduce the computational cost while maintaining the pole structure of the full GF-CCSD approach.

  6. Molecular orbital studies of enzyme activity: I: Charge relay system and tetrahedral intermediate in acylation of serine proteinases.

    PubMed Central

    Scheiner, S; Kleier, D A; Lipscomb, W N

    1975-01-01

    The charge relay ststem and its role in the acylation of serine proteinases is studied using the partial retention of diatomic differential overlap (PRDDO) technique to perform approximate ab initio molecular orbital calculations on a model of the enzyme-substrate complex. The aspartate in the charge relay system is seen to act as the ultimate proton acceptor during the charging of the serine nucleophile. A projection of the potential energy surface is obtained in a subspace corresponding to this charge transfer and to the coupled motions of active site residues and the substrate. These results together with extended basis set results for cruder models suggest that a concerted transfer of protons from Ser-195 to His-57 and from His-57 to Asp-102 occurs with an energy barrier of 20-25 kcal/mole (84-105 kJ/mole). The subsequent nucleophilic attack on the scissile peptide linkage by the charged serine is then seen to proceed energetically downhill to the tetrahedral intermediate. The formation of the tetrahedral intermediate from the Michaelis complex is calculated to be nearly thermoneutral. PMID:1058476

  7. Palladium-Catalyzed Synthesis of Conjugated Allenynes via Decarboxylative Coupling.

    PubMed

    Smith, Mary K; Tunge, Jon A

    2017-09-29

    A new strategy to access conjugated allenynes via a decarboxylative coupling of propargyl esters of propiolates has been developed. In this process, allenyl-palladium intermediates are coupled with acetylides that are generated in situ to form the conjugated allenynes. Finally, the coupling is demonstrated to be highly stereospecific, providing a route to enantioenriched allenes.

  8. Approximate theory for radial filtration/consolidation

    SciTech Connect

    Tiller, F.M.; Kirby, J.M.; Nguyen, H.L.

    1996-10-01

    Approximate solutions are developed for filtration and subsequent consolidation of compactible cakes on a cylindrical filter element. Darcy`s flow equation is coupled with equations for equilibrium stress under the conditions of plane strain and axial symmetry for radial flow inwards. The solutions are based on power function forms involving the relationships of the solidosity {epsilon}{sub s} (volume fraction of solids) and the permeability K to the solids effective stress p{sub s}. The solutions allow determination of the various parameters in the power functions and the ratio k{sub 0} of the lateral to radial effective stress (earth stress ratio). Measurements were made of liquid and effective pressures, flow rates, and cake thickness versus time. Experimental data are presented for a series of tests in a radial filtration cell with a central filter element. Slurries prepared from two materials (Microwate, which is mainly SrSO{sub 4}, and kaolin) were used in the experiments. Transient deposition of filter cakes was followed by static (i.e., no flow) conditions in the cake. The no-flow condition was accomplished by introducing bentonite which produced a nearly impermeable layer with negligible flow. Measurement of the pressure at the cake surface and the transmitted pressure on the central element permitted calculation of k{sub 0}.

  9. An approximate treatment of gravitational collapse

    NASA Astrophysics Data System (ADS)

    Ascasibar, Yago; Granero-Belinchón, Rafael; Moreno, José Manuel

    2013-11-01

    This work studies a simplified model of the gravitational instability of an initially homogeneous infinite medium, represented by Td, based on the approximation that the mean fluid velocity is always proportional to the local acceleration. It is shown that, mathematically, this assumption leads to the restricted Patlak-Keller-Segel model considered by Jäger and Luckhaus or, equivalently, the Smoluchowski equation describing the motion of self-gravitating Brownian particles, coupled to the modified Newtonian potential that is appropriate for an infinite mass distribution. We discuss some of the fundamental properties of a non-local generalization of this model where the effective pressure force is given by a fractional Laplacian with 0<α<2 and illustrate them by means of numerical simulations. Local well-posedness in Sobolev spaces is proven, and we show the smoothing effect of our equation, as well as a Beale-Kato-Majda-type criterion in terms of ‖. It is also shown that the problem is ill-posed in Sobolev spaces when it is considered backward in time. Finally, we prove that, in the critical case (one conservative and one dissipative derivative), ‖(t) is uniformly bounded in terms of the initial data for sufficiently large pressure forces.

  10. Warm intermediate inflation in f(R) gravity

    NASA Astrophysics Data System (ADS)

    Sharif, M.; Nawazish, Iqra

    2017-02-01

    This paper investigates the behavior of warm intermediate inflation for flat isotropic and homogeneous universe in Einstein frame representation of f(R) gravity. In this scenario, we study the dynamics of two distinct regimes, i.e., strong and weak constant as well as generalized dissipative regimes. In both regimes, we find inflaton solution corresponding to scalar potential and then evaluate dimensionless slow-roll parameters. Under slow-roll approximation, we formulate scalar and tensor power spectra, their spectral indices and tensor-scalar ratio for Starobinsky inflationary model and study the graphical analysis of these observational parameters. It is concluded that isotropic intermediate inflationary model with constant as well as generalized dissipation coefficient for m=0,1 and -1 remains compatible with Planck 2015 constraints in both dissipative regimes. The inflationary model satisfies warm inflation condition in both dissipation regimes but found to be inconsistent for m=3.

  11. Helix coupling

    DOEpatents

    Ginell, W.S.

    1982-03-17

    A coupling for connecting helix members in series, which consists of a pair of U-shaped elements, one of which is attached to each helix end with the U sections of the elements interlocked. The coupling is particularly beneficial for interconnecting helical Nitinol elements utilized in thermal actuators or engines. Each coupling half is attached to the associated helix at two points, thereby providing axial load while being easily removed from the helix, and reusable.

  12. Helix coupling

    DOEpatents

    Ginell, W.S.

    1989-04-25

    A coupling for connecting helix members in series, which consists of a pair of U-shaped elements, one of which is attached to each helix end with the "U" sections of the elements interlocked. The coupling is particularly beneficial for interconnecting helical Nitinol elements utilized in thermal actuators or engines. Each coupling half is attached to the associated helix at two points, thereby providing axial load while being easily removed from the helix, and reusable.

  13. Helix coupling

    DOEpatents

    Ginell, William S.

    1989-04-25

    A coupling for connecting helix members in series, which consists of a pair of U-shaped elements, one of which is attached to each helix end with the "U" sections of the elements interlocked. The coupling is particularly beneficial for interconnecting helical Nitinol elements utilized in thermal actuators or engines. Each coupling half is attached to the associated helix at two points, thereby providing axial load while being easily removed from the helix, and reusable.

  14. Applying generalized Padé approximants in analytic QCD models

    NASA Astrophysics Data System (ADS)

    Cvetič, Gorazd; Kögerler, Reinhart

    2011-09-01

    A method of resummation of truncated perturbation series, related to diagonal Padé approximants but giving results independent of the renormalization scale, was developed more than ten years ago by us with a view of applying it in perturbative QCD. We now apply this method in analytic QCD models, i.e., models where the running coupling has no unphysical singularities, and we show that the method has attractive features, such as a rapid convergence. The method can be regarded as a generalization of the scale-setting methods of Stevenson, Grunberg, and Brodsky-Lepage-Mackenzie. The method involves the fixing of various scales and weight coefficients via an auxiliary construction of diagonal Padé approximant. In low-energy QCD observables, some of these scales become sometimes low at high order, which prevents the method from being effective in perturbative QCD, where the coupling has unphysical singularities at low spacelike momenta. There are no such problems in analytic QCD.

  15. Relativistic continuum quasiparticle random-phase approximation in spherical nuclei

    SciTech Connect

    Daoutidis, I.; Ring, P.

    2011-04-15

    We have calculated the strength distributions of the dipole response in spherical nuclei, ranging all over the periodic table. The calculations were performed within two microscopic models: the discretized quasiparticle random-phase approximation and the continuum quasiparticle random-phase approximation, which takes into account the coupling of the single-particle continuum in an exact way. Pairing correlations are treated with the BCS model. In the calculations, two density functionals were used, namely, the PC-F1 and the DD-PC1. Both are based on relativistic point-coupling Lagrangians. It is explicitly shown that this model is capable of reproducing the giant- as well as the pygmy-dipole resonance for open-shell nuclei in a high level of quantitative agreement with the available experimental observations.

  16. Doorway states in the random-phase approximation

    SciTech Connect

    De Pace, A.; Molinari, A.; Weidenmüller, H.A.

    2014-12-15

    By coupling a doorway state to a sea of random background states, we develop the theory of doorway states in the framework of the random-phase approximation (RPA). Because of the symmetry of the RPA equations, that theory is radically different from the standard description of doorway states in the shell model. We derive the Pastur equation in the limit of large matrix dimension and show that the results agree with those of matrix diagonalization in large spaces. The complexity of the Pastur equation does not allow for an analytical approach that would approximately describe the doorway state. Our numerical results display unexpected features: The coupling of the doorway state with states of opposite energy leads to strong mutual attraction.

  17. Intermediate energy heavy ion reactions

    NASA Astrophysics Data System (ADS)

    Grégoire, C.; Tamain, B.

    The intermediate energy heavy ion induced reactions are extensively studied for several years. In this paper, we try to summarize the present knowledge. The peripheral reactions appear to be intermediate between the fragmentation and the deep inelastic regimes. Many questions remain open concerning the energy relaxation mechanisms and an eventual participant zone creation. In the case of central collisions, it has been shown that very hot nuclei can be built. The fusion limits are discussed and the very hot nuclei properties are considered. In some cases, hot spot formation or compression effects could play a role. Multifragmentation is discussed as a possible decay channel. In all these aspects, a difficult question concerns the validity of the temperature concept and more generally of collective thermodynamical variables. Such collective effects have been investigated in pion production experiments. Les réactions induites par ions lourds d'énergie intermédiaire sont très étudiées depuis quelques années. Dans cet article, nous essayons de résumer l'état actuel des connaissances. Les mécanismes mis en jeu dans les collisions périphériques sont intermédiaires entre les collisions très inélastiques et la fragmentation. La cible joue clairement un rôle déterminant et des effets importants de champ moyen demeurent. De nombreuses questions restent sans réponse comme par exemple les mécanismes de relaxation d'énergie ou l'existence d'une éventuelle zone participante. Dans le cas des collisions centrales, il a pu être montré que des noyaux très chauds sont fabriqués. Les limites au processus de fusion et les propriétés des noyaux très chauds sont discutées. Dans certains cas, des effets de compression ou de points chauds peuvent être envisagés. La multifragmentation est une voie de désexcitation possible. Une importante question concerne la validité du concept de température et plus généralement la notion de variable collective

  18. GW approach to electron-electron interactions within the Anderson impurity model: Kondo correlated quantum transport through two coupled molecules

    NASA Astrophysics Data System (ADS)

    Aksu, H.; Goker, A.

    2017-03-01

    We invoke the nonequilibrium self-consistent GW method within the Anderson impurity model to investigate the dynamical effects occurring in a nanojunction comprised of two coupled molecules. Contrary to the previous single impurity model calculations based on the GW approximation, we observe that the density of states manages to capture both the Kondo resonance and the Breit-Wigner resonances associated with the HOMO and LUMO levels of the molecule. Moreover, the prominence of the Kondo resonance grows dramatically upon switching from the intermediate to the weak coupling regime involving large U / Γ values. The conductance is calculated as a function of the HOMO level and the applied bias across the molecular nanojunction. Calculated conductance curves deviate from the monotonic decay behaviour as a function of the bias when the half-filling condition is not met. The importance of the effect of the molecule-molecule coupling for the electron transport phenomena is also investigated.

  19. Protein vivisection reveals elusive intermediates in folding

    PubMed Central

    Zheng, Zhongzhou; Sosnick, Tobin R.

    2010-01-01

    Although most folding intermediates escape detection, their characterization is crucial to the elucidation of folding mechanisms. Here we outline a powerful strategy to populate partially unfolded intermediates: A buried aliphatic residue is substituted with a charged residue (e.g., Leu→Glu−) to destabilize and unfold a specific region of the protein. We apply this strategy to Ubiquitin, reversibly trapping a folding intermediate in which the β5 strand is unfolded. The intermediate refolds to a native-like structure upon charge neutralization under mildly acidic conditions. Characterization of the trapped intermediate using NMR and hydrogen exchange methods identifies a second folding intermediate and reveals the order and free energies of the two major folding events on the native side of the rate-limiting step. This general strategy may be combined with other methods and have broad applications in the study of protein folding and other reactions that require trapping of high energy states. PMID:20144618

  20. Fission at intermediate neutron energies

    NASA Astrophysics Data System (ADS)

    Lo Meo, S.; Mancusi, D.; Massimi, C.; Vannini, G.; Ventura, A.

    2014-09-01

    In the present work, as a theoretical support to the campaign of neutron cross section measurements at the n_TOF facility at CERN[1], Monte Carlo calculations of fission induced by neutrons in the energy range from 100 MeV to 1 GeV are carried out by means of a recent version of the Liege Intranuclear Cascade Model, INCL++[6], coupled with different evaporation-fission codes, such as Gemini++[7] and ABLA07[8]. Theoretical cross sections are compared with experimental data obtained by the n_TOF collaboration and perspectives for future theoretical work are outlined.

  1. Fission at intermediate nucleon energies

    NASA Astrophysics Data System (ADS)

    Lo Meo, S.; Mancusi, D.; Massimi, C.; Vannini, G.; Ventura, A.

    2014-07-01

    In the present work Monte Carlo calculations of fission of actinides and pre- actinides induced by protons and neutrons in the energy range from 100 MeV to 1 GeV are carried out by means of a recent version of the Liège Intranuclear Cascade Model, INCL++, coupled with different evaporation-fission codes, in particular GEMINI++ and ABLA07. Fission model parameters are adjusted on experimental (p, f) cross sections and used to predict (n, f) cross sections, in order to provide a theoretical support to the campaign of neutron cross section measurements at the n_TOF facility at CERN.

  2. Experiments in intermediate energy physics

    SciTech Connect

    Dehnhard, D.

    2003-02-28

    Research in experimental nuclear physics was done from 1979 to 2002 primarily at intermediate energy facilities that provide pion, proton, and kaon beams. Particularly successful has been the work at the Los Alamos Meson Physics Facility (LAMPF) on unraveling the neutron and proton contributions to nuclear ground state and transition densities. This work was done on a wide variety of nuclei and with great detail on the carbon, oxygen, and helium isotopes. Some of the investigations involved the use of polarized targets which allowed the extraction of information on the spin-dependent part of the triangle-nucleon interaction. At the Indiana University Cyclotron Facility (IUCF) we studied proton-induced charge exchange reactions with results of importance to astrophysics and the nuclear few-body problem. During the first few years, the analysis of heavy-ion nucleus scattering data that had been taken prior to 1979 was completed. During the last few years we created hypernuclei by use of a kaon beam at Brookhaven National Laboratory (BNL) and an electron beam at Jefferson Laboratory (JLab). The data taken at BNL for a study of the non-mesonic weak decay of the A particle in a nucleus are still under analysis by our collaborators. The work at JLab resulted in the best resolution hypernuclear spectra measured thus far with magnetic spectrometers.

  3. Chromospheric Activity at Intermediate Ages

    NASA Astrophysics Data System (ADS)

    Giampapa, Mark; Stauffer, John; Deliyannis, Constantine; Sherry, William

    2005-08-01

    The calibration of the empirical relation between Ca II chromospheric strength and stellar age between 0.6 Gyr (Hyades) and 4.0 - 5 Gyr (M67 and the Sun) relies on the uncertain determination of ages for individual field stars in the solar neighborhood. We therefore propose to obtain WIYN/Hydra spectra of ~ 100 solar-type dwarf stars in the 1.8 Gyr old open cluster, NGC 752. This cluster contains a sample of solar-type dwarfs that is homogeneous in age and chemical composition. Furthermore, NGC 752 is the nearest-and hence brightest- cluster at an age ~ 2 Gyr. The results will yield an improved calibration of the age-activity relation at intermediate ages. In addition, we will determine if the chromospheric Ca II strengths for the solar-type stars in NGC 752 lie in the so-called "Vaughan-Preston Gap''- an apparent discontinuity in the Ca II H& K strength-(B-V) diagram found for field stars in the solar neighborhood. Our data will yield insight on the two proposed origins for the gap, namely, that it is a result of two different modes of dynamo action or that it is actually an artifact of a discontinuity in the local star formation rate. This is a resubmission of a previously approved proposal that was allocated two nights in 2004 November. The time was lost to instrument problems (Hydra gripper malfunctions) and weather. No usable data were obtained.

  4. Intermediate Filaments: Structure and Assembly.

    PubMed

    Herrmann, Harald; Aebi, Ueli

    2016-11-01

    Proteins of the intermediate filament (IF) supergene family are ubiquitous structural components that comprise, in a cell type-specific manner, the cytoskeleton proper in animal tissues. All IF proteins show a distinctly organized, extended α-helical conformation prone to form two-stranded coiled coils, which are the basic building blocks of these highly flexible, stress-resistant cytoskeletal filaments. IF proteins are highly charged, thus representing versatile polyampholytes with multiple functions. Taking vimentin, keratins, and the nuclear lamins as our prime examples, we present an overview of their molecular and structural parameters. These, in turn, document the ability of IF proteins to form distinct, highly diverse supramolecular assemblies and biomaterials found, for example, at the inner nuclear membrane, throughout the cytoplasm, and in highly complex extracellular appendages, such as hair and nails, of vertebrate organisms. Ultimately, our aim is to set the stage for a more rational understanding of the immediate effects that missense mutations in IF genes have on cellular functions and for their far-reaching impact on the development of the numerous IF diseases caused by them.

  5. Enhancement of entropic transport by intermediates.

    PubMed

    Mondal, Debasish

    2011-07-01

    Brownian particles confined in a two-dimensional enclosure that give rise to a bistable entropic potential are considered. With the introduction of an intermediate lobe, the mean first passage time from one lobe to another through the intermediate shows a turnover behavior with the variation of the stability of the entropic intermediate. The mean escape time shows a minimum for an optimal value of the barrier height of the intermediate state. A three-state model is proposed to explain the nonmonotonic behavior of the entropic transport.

  6. Gutzwiller approximation in strongly correlated electron systems

    NASA Astrophysics Data System (ADS)

    Li, Chunhua

    concepts and techniques are developed to study the Mott transition in inhomogeneous electronic superstructures. The latter is termed "SuperMottness" which is shown to be a general framework that unifies the two paradigms in the physics of strong electronic correlation: Mott transition and Wigner crystallization. A cluster Gutzwiller approximation (CGA) approach is developed that treats the local ( U) and extended Coulomb interactions (V) on equal footing. It is shown with explicit calculations that the Mott-Wigner metal-insulator transition can take place far away from half-filling. The mechanism by which a superlattice potential enhances the correlation effects and the tendency towards local moment formation is investigated and the results reveal a deeper connection among the strongly correlated inhomogeneous electronic states, the Wigner-Mott physics, and the multiorbital Mott physics that can all be united under the notion of SuperMottness. It is proposed that doping into a superMott insulator can lead to coexistence of local moment and itinerant carriers. The last part of the thesis studies the possible Kondo effect that couples the local moment and the itinerant carriers. In connection to the sodium rich phases of the cobaltates, a new Kondo lattice model is proposed where the itinerant carriers form a Stoner ferromagnet. The competition between the Kondo screening and the Stoner ferromagnetism is investigated when the conduction band is both at and away from half-filling.

  7. Effects of J couplings and unobservable minor states on kinetics parameters extracted from CEST data

    NASA Astrophysics Data System (ADS)

    Zhou, Yang; Yang, Daiwen

    2014-12-01

    Chemical exchange saturation transfer (CEST) experiments have emerged as a powerful tool for characterizing dynamics and sparse populated conformers of protein in slow exchanging systems. We show that J couplings and 'invisible' minor states can cause systematic errors in kinetics parameters and chemical shifts extracted from CEST data. For weakly coupled spin systems, the J coupling effect can be removed using an approximation method. This method is warranted through detailed theoretical derivation, supported by results from simulations and experiments on an acyl carrier protein domain. Simulations demonstrate that the effect of 'invisible' minor states on the extracted kinetics parameters depends on the chemical shifts, populations, exchange rates of the 'invisible' states to the observed major or minor state and exchange models. Moreover, the extracted chemical shifts of the observed minor state can also be influenced by the "invisible" minor states. The presence of an off-pathway folding intermediate in the acyl carrier protein domain explains why the exchange rates obtained with a two-state model from individual residues that displayed only two obvious CEST dips varied significantly and the extracted exchange rates for 15N and 13CO spins located in the same peptide bond could be very different. The approximation method described here simplifies CEST data analysis in many situations where the coupling effect cannot be ignored and decoupling techniques are not desirable. In addition, this study also raises alerts for 'invisible' minor states which can cause errors in not only kinetics parameters but also chemical shifts of the observed minor state.

  8. Remodeling of intermediate metabolism in the diatom Phaeodactylum tricornutum under nitrogen stress

    PubMed Central

    Levitan, Orly; Dinamarca, Jorge; Zelzion, Ehud; Lun, Desmond S.; Guerra, L. Tiago; Kim, Min Kyung; Kim, Joomi; Van Mooy, Benjamin A. S.; Bhattacharya, Debashish; Falkowski, Paul G.

    2015-01-01

    Diatoms are unicellular algae that accumulate significant amounts of triacylglycerols as storage lipids when their growth is limited by nutrients. Using biochemical, physiological, bioinformatics, and reverse genetic approaches, we analyzed how the flux of carbon into lipids is influenced by nitrogen stress in a model diatom, Phaeodactylum tricornutum. Our results reveal that the accumulation of lipids is a consequence of remodeling of intermediate metabolism, especially reactions in the tricarboxylic acid and the urea cycles. Specifically, approximately one-half of the cellular proteins are cannibalized; whereas the nitrogen is scavenged by the urea and glutamine synthetase/glutamine 2-oxoglutarate aminotransferase pathways and redirected to the de novo synthesis of nitrogen assimilation machinery, simultaneously, the photobiological flux of carbon and reductants is used to synthesize lipids. To further examine how nitrogen stress triggers the remodeling process, we knocked down the gene encoding for nitrate reductase, a key enzyme required for the assimilation of nitrate. The strain exhibits 40–50% of the mRNA copy numbers, protein content, and enzymatic activity of the wild type, concomitant with a 43% increase in cellular lipid content. We suggest a negative feedback sensor that couples photosynthetic carbon fixation to lipid biosynthesis and is regulated by the nitrogen assimilation pathway. This metabolic feedback enables diatoms to rapidly respond to fluctuations in environmental nitrogen availability. PMID:25548193

  9. Producing approximate answers to database queries

    NASA Technical Reports Server (NTRS)

    Vrbsky, Susan V.; Liu, Jane W. S.

    1993-01-01

    We have designed and implemented a query processor, called APPROXIMATE, that makes approximate answers available if part of the database is unavailable or if there is not enough time to produce an exact answer. The accuracy of the approximate answers produced improves monotonically with the amount of data retrieved to produce the result. The exact answer is produced if all of the needed data are available and query processing is allowed to continue until completion. The monotone query processing algorithm of APPROXIMATE works within the standard relational algebra framework and can be implemented on a relational database system with little change to the relational architecture. We describe here the approximation semantics of APPROXIMATE that serves as the basis for meaningful approximations of both set-valued and single-valued queries. We show how APPROXIMATE is implemented to make effective use of semantic information, provided by an object-oriented view of the database, and describe the additional overhead required by APPROXIMATE.

  10. Examination of the adiabatic approximation for (d ,p ) reactions

    NASA Astrophysics Data System (ADS)

    Chazono, Yoshiki; Yoshida, Kazuki; Ogata, Kazuyuki

    2017-06-01

    Background: Deuteron-induced one-neutron transfer reactions have been used to extract single-particle properties of nuclei, and the adiabatic (AD) approximation is often used to simply treat the deuteron breakup states. Purpose: The primary goal is to examine the validity of the AD approximation for the (d ,p ) reaction systematically. We clarify also the role of the closed channels often ignored in the description of breakup reactions. Methods: We calculate the (d ,p ) cross sections with the continuum-discretized coupled-channels method (CDCC) for 128 reaction systems and compare the results with those obtained by the CDCC calculation with the AD approximation. Effect of the closed channels are investigated by ignoring them in CDCC. Results: The AD approximation affects in general the (d ,p ) cross section by less than 20%, but some exceptional (nonadiabatic) cases for which the AD approximation breaks down are found. The closed channels turn out to have significant effects on the cross section at deuteron energies less than about 10 MeV. Conclusions: The use of the AD approximation in the description of the (d ,p ) reaction can be justified in many cases, with the uncertainty of less than about 20%. The existence of some nonadiabatic cases nevertheless should be realized. The neglect of the closed channels without confirming the convergence of the CDCC result is not recommended.

  11. Tracing of motoneurones and primary afferent projections after intracellular staining with Lucifer Yellow: dye-coupling.

    PubMed

    Adanina, V O; Shapovalov, A I; Shiriaev, B I; Tamarova, Z A

    1983-06-01

    Intracellular injection of the fluorescent dye Lucifer Yellow CH into single motoneurones of the isolated perfused frog spinal cord resulted in backfilling of presynaptic fibres originating from dorsal roots and ventrolateral funiculi. The dye transfer from primary sensory fibres into motoneurones was observed following application of Lucifer Yellow to the central end of the cut dorsal root. The dye-coupling coincides with electrical coupling at sensory-motor synapses presumably through gap junctions. The fluorescent primary afferent fibres were traced from the dorsal roots to the motor nucleus where they terminate the chains of swellings. Most swellings are located in dorsal horn and in the intermediate zone approximately 100-100 micrometers from the somata of motoneurones. A few varicosities are located ion the cell bodies of the motoneurones.

  12. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

    SciTech Connect

    Tecmer, Paweł Visscher, Lucas; Severo Pereira Gomes, André; Knecht, Stefan

    2014-07-28

    We present a study of the electronic structure of the [UO{sub 2}]{sup +}, [UO{sub 2}]{sup 2} {sup +}, [UO{sub 2}]{sup 3} {sup +}, NUO, [NUO]{sup +}, [NUO]{sup 2} {sup +}, [NUN]{sup −}, NUN, and [NUN]{sup +} molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)

  13. Intermediate-range order in binary and ternary glasses

    SciTech Connect

    Price, D.L.; Susman, S.; Volin, K.J.; Dejus, R.J.

    1988-07-01

    Intermediate-range order in binary and ternary chalcogenide glasses is discussed, with special reference to GeSe/sub 2/ and Ag/sub 4/Ge/sub 3/Se/sub 9/. A signature of this order is provided by the first sharp diffraction peak, which occurs in these glasses at Q /approximately/ 1 /sup /angstrom/A//sup /minus/1/ and shows anomalous behavior in several ways. It is strongly depressed by the addition of Ag to the GeSe/sub 2/ glass. The addition of Ag also leads to a softening of the vibrational spectrum. 11 refs., 4 figs.

  14. Validity of the Aluminum Equivalent Approximation in Space Radiation Shielding

    NASA Technical Reports Server (NTRS)

    Badavi, Francis F.; Adams, Daniel O.; Wilson, John W.

    2009-01-01

    The origin of the aluminum equivalent shield approximation in space radiation analysis can be traced back to its roots in the early years of the NASA space programs (Mercury, Gemini and Apollo) wherein the primary radiobiological concern was the intense sources of ionizing radiation causing short term effects which was thought to jeopardize the safety of the crew and hence the mission. Herein, it is shown that the aluminum equivalent shield approximation, although reasonably well suited for that time period and to the application for which it was developed, is of questionable usefulness to the radiobiological concerns of routine space operations of the 21 st century which will include long stays onboard the International Space Station (ISS) and perhaps the moon. This is especially true for a risk based protection system, as appears imminent for deep space exploration where the long-term effects of Galactic Cosmic Ray (GCR) exposure is of primary concern. The present analysis demonstrates that sufficiently large errors in the interior particle environment of a spacecraft result from the use of the aluminum equivalent approximation, and such approximations should be avoided in future astronaut risk estimates. In this study, the aluminum equivalent approximation is evaluated as a means for estimating the particle environment within a spacecraft structure induced by the GCR radiation field. For comparison, the two extremes of the GCR environment, the 1977 solar minimum and the 2001 solar maximum, are considered. These environments are coupled to the Langley Research Center (LaRC) deterministic ionized particle transport code High charge (Z) and Energy TRaNsport (HZETRN), which propagates the GCR spectra for elements with charges (Z) in the range I <= Z <= 28 (H -- Ni) and secondary neutrons through selected target materials. The coupling of the GCR extremes to HZETRN allows for the examination of the induced environment within the interior' of an idealized spacecraft

  15. Non-perturbative QCD amplitudes in quenched and eikonal approximations

    SciTech Connect

    Fried, H.M.; Grandou, T.; Sheu, Y.-M.

    2014-05-15

    Even though approximated, strong coupling non-perturbative QCD amplitudes remain very difficult to obtain. In this article, in eikonal and quenched approximations at least, physical insights are presented that rely on the newly-discovered property of effective locality. The present article also provides a more rigorous mathematical basis for the crude approximations used in the previous derivation of the binding potential of quarks and nucleons. Furthermore, the techniques of Random Matrix calculus along with Meijer G-functions are applied to analyze the generic structure of fermionic amplitudes in QCD. - Highlights: • We discuss the physical insight of effective locality to QCD fermionic amplitudes. • We show that an unavoidable delta function goes along with the effective locality property. • The generic structure of QCD fermion amplitudes is obtained through Random Matrix calculus.

  16. Intermediate filaments in nervous tissues

    PubMed Central

    Liem, RKH; Yen, S; Salomon, GD; Shelanski, ML

    1978-01-01

    Intermediate filaments have been isolated from rabbit intradural spinal nerve roots by the axonal flotation method. This method was modified to avoid exposure of axons to low ionic strength medium. The purified filaments are morphologically 75-80 percent pure. The gel electrophoretogram shows four major bands migrating at 200,000, 145,000, 68,000, and 60,000 daltons, respectively. A similar preparation from rabbit brain shows four major polypeptides with mol wt of 200,000 145,000, 68,000, and 51,000 daltons. These results indicate that the neurofilament is composed of a triplet of polypepetides with mol wt of 200,000, 145,000, and 68,000 daltons. The 51,000-dalton band that appears in brain filament preparations as the major polypeptide seems to be of glial origin. The significance of the 60,000- dalton band in the nerve root filament preparation is unclear at this time. Antibodies raised against two of the triplet proteins isolated from calf brain localize by immunofluorescence to neurons in central and peripheral nerve. On the other hand, an antibody to the 51,000-dalton polypeptide gives only glial staining in the brain, and very weak peripheral nerve staining. Prolonged exposure of axons to low ionic strength medium solubilizes almost all of the triplet polypeptides, leaving behind only the 51,000- dalton component. This would indicate that the neurofilament is soluble at low ionic strength, whereas the glial filament is not. These results indicate that neurofilaments and glial filaments are composed of different polypeptides and have different solubility characteristics. PMID:83322

  17. Nuclear structure at intermediate energies

    SciTech Connect

    Bonner, B.E.; Mutchler, G.S.

    1991-09-30

    The theme that unites the sometimes seemingly disparate experiments undertaken by the Bonner Lab Medium Energy Group is a determination to understand in detail the many facets and manifestations of the strong interaction, that which is now referred to as nonperturbative QCD. Whether we are investigating the question of just what does carry the spin of baryons, or the extent of the validity of the SU(6) wavefunctions for the excited hyperons (as will be measured in their radiative decays in our CEBAF experiment), or questions associated with the formation of a new state of matter predicted by QCD (the subject of our BNL experiments E810, E854, as well as our approved experiment at RHIC), -- all these projects share this common goal. Our other experiments represent different approaches to the same broad undertaking. LAMPF E1097 will provide definitive answers to the question of the spin dependence of the inelastic channel of pion production in the n-p interaction. FNAL E683 may well open a new field of investigation in nuclear physics: that of just how quarks and gluons interact with nuclear matter as they transverse nuclei of different sizes. In most all of the experiments mentioned above, the Bonner Lab Group is playing major leadership roles as well as doing a big fraction of the hard work that such experiments require. We use many of the facilities that are unavailable to the intermediate energy physics community and we use our expertise to design and fabricate the detectors and instrumentation that are required to perform the measurements which we decide to do.

  18. Physical Applications of a Simple Approximation of Bessel Functions of Integer Order

    ERIC Educational Resources Information Center

    Barsan, V.; Cojocaru, S.

    2007-01-01

    Applications of a simple approximation of Bessel functions of integer order, in terms of trigonometric functions, are discussed for several examples from electromagnetism and optics. The method may be applied in the intermediate regime, bridging the "small values regime" and the "asymptotic" one, and covering, in this way, an area of great…

  19. Physical Applications of a Simple Approximation of Bessel Functions of Integer Order

    ERIC Educational Resources Information Center

    Barsan, V.; Cojocaru, S.

    2007-01-01

    Applications of a simple approximation of Bessel functions of integer order, in terms of trigonometric functions, are discussed for several examples from electromagnetism and optics. The method may be applied in the intermediate regime, bridging the "small values regime" and the "asymptotic" one, and covering, in this way, an area of great…

  20. The strong coupling constant at large distances

    SciTech Connect

    Deur, Alexandre

    2009-01-01

    In this paper we discuss effective strong coupling constants. Those are well behaved in the low-$Q^2$ domain, contrarily to $\\alpha_s$ from pQCD. We present an extraction of an effective strong coupling constant from Jefferson Lab polarized data at intermediate and low $Q^2$. We also show how these data, together with spin sum rules, allow us to obtain the effective coupling constant over the entire $Q^2$ range. We then discuss the relation between the experimentally extracted coupling constant and theoretical calculations at low $Q^2$. We conclude on the importance of such study for the application of the AdS/CFT correspondence to QCD.

  1. A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism

    NASA Astrophysics Data System (ADS)

    Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert

    2017-06-01

    A simple scheme for calculating approximate transition moments within the framework of the equation of motion coupled cluster method is proposed. It relies on a matrix inversion technique to calculate the excited state left eigenvectors and requires no additional cost over that of the excitation energy calculation. The new approximation gives almost identical UV-Vis spectra to that obtained using the standard equation of motion coupled cluster method with single and double excitations for molecules in a standard test set.

  2. An intermediate orbit calculated from three position vectors: accuracy of approximation of a perturbed motion. (Russian Title: Промежуточная орбита, вычисленная по трем векторам положения: точность аппроксимации возмущенного движения)

    NASA Astrophysics Data System (ADS)

    Shefer, V. A.

    2015-12-01

    We examine intermediate perturbed orbit proposed by the author previously, defined from the three position vectors of a small celestial body. It is shown theoretically, that at a small reference time interval covering the body positions the approximation accuracy of real motion by this orbit corresponds approximately to the fourth order of tangency. The smaller reference interval of time, the better this correspondence. Laws of variation of the methodical errors in constructing intermediate orbit subject to the length of reference time interval are deduced. According to these laws, the convergence rate of the method to the exact solution (upon reducing the reference interval of time) in the general case is higher by three orders of magnitude than in the case of conventional methods using Keplerian unperturbed orbit. The considered orbit is among the most accurate in set of orbits of their class determined by the order of tangency. The theoretical results are validated by numerical examples. The work was supported by the Ministry of Education and Science of the Russian Federation, project no. 2014/223(1567).

  3. Marine Engine Mechanics. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Jones, Marion

    Several intermediate performance objectives and corresponding criterion measures are presented for each of ten terminal objectives for a two-semester course (3 hours daily). This 540-hour intermediate course includes advanced troubleshooting techniques on outboard marine engines, inboard-outboard marine engines, inboard marine engines, boat…

  4. Some Intermediate-Level Violin Concertos.

    ERIC Educational Resources Information Center

    Abramson, Michael

    1997-01-01

    Contends that many violin students attempt difficult concertos before they are technically or musically prepared. Identifies a variety of concertos at the intermediate and advanced intermediate-level for students to study and master before attempting the advanced works by Bach and Mozart. Includes concertos by Vivaldi, Leclair, Viotti, Haydn,…

  5. Radio and Television Servicing. Intermediate Course.

    ERIC Educational Resources Information Center

    Campbell, Guy; And Others

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 32 terminal objectives for an intermediate (second year) radio/TV servicing course. This 1-year course (3 hours daily) was designed to provide the student with the basic skills and knowledges necessary for entry level employment in the Radio/TV…

  6. [Intermediate phenotype studies in psychiatric disorder].

    PubMed

    Hashimoto, Ryota

    2016-02-01

    The concept of intermediate phenotype was proposed by Dr. Weinberger of the National Institute of Mental Health (NIMH). The risk genes for mental disorders define intermediate phenotypes, neurobiological characteristics observed in psychiatric disorders, and intermediate phenotypes increase the risk of mental disorders. The author worked at Dr. Weinberger's laboratory, and after returning home, introduced the concept to Japan, creating a term "Chukanhyogengata" to translate "intermediate phenotype". Intermediate phenotype has been proposed as a tool for the identification of risk genes for mental disorders, spreading the concept as a biomarker for the bridging between genes and behaviors. Intermediate phenotype studies later became one of the main pillars of psychiatric research. As a large number of data and samples are needed for intermediate phenotype research, we built a research resource database that combines the brain phenotype and bioresources. We performed genome-wide association analysis of cognitive decline in schizophrenia and identified the DEGS2 gene using this sample. This research resource database was developed for a multicenter study by COCORO (Cognitive Genetics Collaborative Research Organization). COCORO carried out genome-wide association analysis of the gray matter volume of the superior temporal gyrus and identified genome-wide significant loci. In this paper, we introduce the concept and history of intermediate phenotype study of mental illness and the latest trends. We hope to contribute to the future development of mental illness research through translational research.

  7. Some Intermediate-Level Violin Concertos.

    ERIC Educational Resources Information Center

    Abramson, Michael

    1997-01-01

    Contends that many violin students attempt difficult concertos before they are technically or musically prepared. Identifies a variety of concertos at the intermediate and advanced intermediate-level for students to study and master before attempting the advanced works by Bach and Mozart. Includes concertos by Vivaldi, Leclair, Viotti, Haydn,…

  8. Air Conditioning. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Long, William

    Several intermediate performance objectives and corresponding criterion measures are listed for each of seven terminal objectives for an intermediate air conditioning course. The titles of the seven terminal objectives are Refrigeration Cycle, Job Requirement Skills, Air Conditioning, Trouble Shooting, Performance Test, Shop Management, and S.I.E.…

  9. Liver resection for intermediate hepatocellular carcinoma

    PubMed Central

    Yi, Peng-Sheng; Zhang, Ming; Zhao, Ji-Tong; Xu, Ming-Qing

    2016-01-01

    Hepatocellular carcinoma (HCC) is one of the most common malignant tumors in China. The Barcelona Clinic Liver Cancer (BCLC) staging system is regarded as the gold standard staging system for HCC, classifying HCC as early, intermediate, or advanced. For intermediate HCC, trans-catheter arterial chemoembolization (TACE) is recommended as the optimal strategy by the BCLC guideline. This review investigates whether liver resection is better than TACE for intermediate HCC. Based on published studies, we compare the survival benefits and complications of liver resection and TACE for intermediate HCC. We also compare the survival benefits of liver resection in early and intermediate HCC. We find that liver resection can achieve better or at least comparable survival outcomes compared with TACE for intermediate HCC; however, we do not observe a significant difference between liver resection and TACE in terms of safety and morbidity. We conclude that liver resection may improve the short- and long-term survival of carefully selected intermediate HCC patients, and the procedure may be safely performed in the management of intermediate HCC. PMID:27190577

  10. Business Machine Maintenance. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    McMinn, Robert

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 28 terminal objectives presented in this guide for an intermediate business machine maintenance course at the secondary level. (For the basic course guide see CE 010 949.) Titles of the 28 terminal objective sections are Career Opportunities,…

  11. 19 CFR 122.84 - Intermediate airport.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 19 Customs Duties 1 2011-04-01 2011-04-01 false Intermediate airport. 122.84 Section 122.84... Intermediate airport. (a) Application. The provisions of this section apply at any U.S. airport to which an... aircraft arrives at the next airport, the aircraft commander or agent shall make entry by filing the:...

  12. 19 CFR 122.84 - Intermediate airport.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 19 Customs Duties 1 2010-04-01 2010-04-01 false Intermediate airport. 122.84 Section 122.84... Intermediate airport. (a) Application. The provisions of this section apply at any U.S. airport to which an... aircraft arrives at the next airport, the aircraft commander or agent shall make entry by filing the:...

  13. 19 CFR 122.84 - Intermediate airport.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 19 Customs Duties 1 2013-04-01 2013-04-01 false Intermediate airport. 122.84 Section 122.84... Intermediate airport. (a) Application. The provisions of this section apply at any U.S. airport to which an... aircraft arrives at the next airport, the aircraft commander or agent shall make entry by filing the: (1...

  14. 19 CFR 122.84 - Intermediate airport.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 19 Customs Duties 1 2014-04-01 2014-04-01 false Intermediate airport. 122.84 Section 122.84... Intermediate airport. (a) Application. The provisions of this section apply at any U.S. airport to which an... aircraft arrives at the next airport, the aircraft commander or agent shall make entry by filing the: (1...

  15. 19 CFR 122.84 - Intermediate airport.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 19 Customs Duties 1 2012-04-01 2012-04-01 false Intermediate airport. 122.84 Section 122.84... Intermediate airport. (a) Application. The provisions of this section apply at any U.S. airport to which an... aircraft arrives at the next airport, the aircraft commander or agent shall make entry by filing the: (1...

  16. Diesel Mechanics. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Tidwell, Joseph

    Several intermediate performance objectives and corresponding criterion measures are listed for each of six terminal objectives for an intermediate diesel mechanics course (two semesters, 3 hours daily) designed for high school students who upon completion would be ready for an on-the-job training experience in diesel service and repair. Through…

  17. Teaching Pronunciation in the Standard Intermediate Curriculum.

    ERIC Educational Resources Information Center

    Lunn, Patricia V.

    Rationales and approaches for teaching pronunciation in the intermediate foreign language classroom are discussed. Pronunciation should be taught regularly and overtly because perfecting pronunciation is an essential part of learning to communicate, and because intermediate students have enough vocabulary to generalize pronunciation rules to new…

  18. Automotive Body Repair. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Lang, Thomas

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 10 terminal objectives for an intermediate automotive body repair and refinishing course. The materials were developed for a two-semester (3 hours daily) course for specialized classrooms, shop, and practical experiences designed to enable the…

  19. Automotive Body Repair. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Lang, Thomas

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 10 terminal objectives for an intermediate automotive body repair and refinishing course. The materials were developed for a two-semester (3 hours daily) course for specialized classrooms, shop, and practical experiences designed to enable the…

  20. Air Conditioning. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Long, William

    Several intermediate performance objectives and corresponding criterion measures are listed for each of seven terminal objectives for an intermediate air conditioning course. The titles of the seven terminal objectives are Refrigeration Cycle, Job Requirement Skills, Air Conditioning, Trouble Shooting, Performance Test, Shop Management, and S.I.E.…

  1. Gasoline Engine Mechanics. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Jones, Marion

    Several intermediate performance objectives and corresponding criterion measures are listed for each of six terminal objectives presented in this curriculum guide for an intermediate gasoline engine mechanics course at the secondary level. (For the beginning course guide see CE 010 947.) The materials were developed for a two-semester (2 hour…

  2. Appliance Services. Intermediate Course. Career Education.

    ERIC Educational Resources Information Center

    Killough, Joseph

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 16 terminal objectives for an intermediate appliance repair course. The materials were developed for a 36-week course (3 hours daily) covering the areas of refrigeration, maintenance, repair, and troubleshooting of refrigerators and air…

  3. Two-peak approximation in kinetic capillary electrophoresis.

    PubMed

    Cherney, Leonid T; Krylov, Sergey N

    2012-04-07

    concentration of B is always satisfied in macroscopic approach to studying kinetics at equilibrium (MASKE) whether or not B is in excess to A* and C*, and, thus, the two-peak approximation is applicable to MASKE. It completes a toolset of fitting-free methods for processing MASKE data and makes MASKE a simple practical method for finding k(+) and k(-) of "fast", "slow", and "intermediate-rate" non-covalent interactions.

  4. Structural evidence for an enolate intermediate in GFP fluorophore biosynthesis.

    PubMed

    Barondeau, David P; Tainer, John A; Getzoff, Elizabeth D

    2006-03-15

    The Aequorea victoria green fluorescent protein (GFP) creates a fluorophore from its component amino acids Ser65, Tyr66, and Gly67 through a remarkable post-translational modification, involving spontaneous peptide backbone cyclization, dehydration, and oxidation reactions. Here we test and extend the understanding of fluorophore biosynthesis by coupling chemical reduction and anaerobic methodologies with kinetic analyses and protein structure determination. Two high-resolution structures of dithionite-treated GFP variants reveal a previously uncharacterized enolate intermediate form of the chromophore that is viable in generating a fluorophore (t1/2 = 39 min-1) upon exposure to air. Isolation of this enolate intermediate will now allow specific probing of the rate-limiting oxidation step for fluorophore biosynthesis in GFP and its red fluorescent protein homologues. Such targeted characterizations may lead to the design of faster maturing proteins with enhanced applications in biotechnology and cell biology. Moreover, our results reveal how the GFP protein environment mimics enzyme systems, by stabilizing an otherwise high energy enolate intermediate to achieve its post-translational modification.

  5. Epithelial Intermediate Filaments: Guardians against Microbial Infection?

    PubMed Central

    Geisler, Florian; Leube, Rudolf E.

    2016-01-01

    Intermediate filaments are abundant cytoskeletal components of epithelial tissues. They have been implicated in overall stress protection. A hitherto poorly investigated area of research is the function of intermediate filaments as a barrier to microbial infection. This review summarizes the accumulating knowledge about this interaction. It first emphasizes the unique spatial organization of the keratin intermediate filament cytoskeleton in different epithelial tissues to protect the organism against microbial insults. We then present examples of direct interaction between viral, bacterial, and parasitic proteins and the intermediate filament system and describe how this affects the microbe-host interaction by modulating the epithelial cytoskeleton, the progression of infection, and host response. These observations not only provide novel insights into the dynamics and function of intermediate filaments but also indicate future avenues to combat microbial infection. PMID:27355965

  6. Signal Approximation with a Wavelet Neural Network

    DTIC Science & Technology

    1992-12-01

    specialized electronic devices like the Intel Electronically Trainable Analog Neural Network (ETANN) chip. The WNN representation allows the...accurately approximated with a WNN trained with irregularly sampled data. Signal approximation, Wavelet neural network .

  7. Rough Set Approximations in Formal Concept Analysis

    NASA Astrophysics Data System (ADS)

    Yamaguchi, Daisuke; Murata, Atsuo; Li, Guo-Dong; Nagai, Masatake

    Conventional set approximations are based on a set of attributes; however, these approximations cannot relate an object to the corresponding attribute. In this study, a new model for set approximation based on individual attributes is proposed for interval-valued data. Defining an indiscernibility relation is omitted since each attribute value itself has a set of values. Two types of approximations, single- and multiattribute approximations, are presented. A multi-attribute approximation has two solutions: a maximum and a minimum solution. A maximum solution is a set of objects that satisfy the condition of approximation for at least one attribute. A minimum solution is a set of objects that satisfy the condition for all attributes. The proposed set approximation is helpful in finding the features of objects relating to condition attributes when interval-valued data are given. The proposed model contributes to feature extraction in interval-valued information systems.

  8. An approximation technique for jet impingement flow

    SciTech Connect

    Najafi, Mahmoud; Fincher, Donald; Rahni, Taeibi; Javadi, KH.; Massah, H.

    2015-03-10

    The analytical approximate solution of a non-linear jet impingement flow model will be demonstrated. We will show that this is an improvement over the series approximation obtained via the Adomian decomposition method, which is itself, a powerful method for analysing non-linear differential equations. The results of these approximations will be compared to the Runge-Kutta approximation in order to demonstrate their validity.

  9. Energy conservation - A test for scattering approximations

    NASA Technical Reports Server (NTRS)

    Acquista, C.; Holland, A. C.

    1980-01-01

    The roles of the extinction theorem and energy conservation in obtaining the scattering and absorption cross sections for several light scattering approximations are explored. It is shown that the Rayleigh, Rayleigh-Gans, anomalous diffraction, geometrical optics, and Shifrin approximations all lead to reasonable values of the cross sections, while the modified Mie approximation does not. Further examination of the modified Mie approximation for the ensembles of nonspherical particles reveals additional problems with that method.

  10. Approximation method for the kinetic Boltzmann equation

    NASA Technical Reports Server (NTRS)

    Shakhov, Y. M.

    1972-01-01

    The further development of a method for approximating the Boltzmann equation is considered and a case of pseudo-Maxwellian molecules is treated in detail. A method of approximating the collision frequency is discussed along with a method for approximating the moments of the Boltzmann collision integral. Since the return collisions integral and the collision frequency are expressed through the distribution function moments, use of the proposed methods make it possible to reduce the Boltzmann equation to a series of approximating equations.

  11. Energy conservation - A test for scattering approximations

    NASA Technical Reports Server (NTRS)

    Acquista, C.; Holland, A. C.

    1980-01-01

    The roles of the extinction theorem and energy conservation in obtaining the scattering and absorption cross sections for several light scattering approximations are explored. It is shown that the Rayleigh, Rayleigh-Gans, anomalous diffraction, geometrical optics, and Shifrin approximations all lead to reasonable values of the cross sections, while the modified Mie approximation does not. Further examination of the modified Mie approximation for the ensembles of nonspherical particles reveals additional problems with that method.

  12. Effect of Intermediate Hosts on Emerging Zoonoses.

    PubMed

    Cui, Jing-An; Chen, Fangyuan; Fan, Shengjie

    2017-08-01

    Most emerging zoonotic pathogens originate from animals. They can directly infect humans through natural reservoirs or indirectly through intermediate hosts. As a bridge, an intermediate host plays different roles in the transmission of zoonotic pathogens. In this study, we present three types of pathogen transmission to evaluate the effect of intermediate hosts on emerging zoonotic diseases in human epidemics. These types are identified as follows: TYPE 1, pathogen transmission without an intermediate host for comparison; TYPE 2, pathogen transmission with an intermediate host as an amplifier; and TYPE 3, pathogen transmission with an intermediate host as a vessel for genetic variation. In addition, we established three mathematical models to elucidate the mechanisms underlying zoonotic disease transmission according to these three types. Stability analysis indicated that the existence of intermediate hosts increased the difficulty of controlling zoonotic diseases because of more difficult conditions to satisfy for the disease to die out. The human epidemic would die out under the following conditions: TYPE 1: [Formula: see text] and [Formula: see text]; TYPE 2: [Formula: see text], [Formula: see text], and [Formula: see text]; and TYPE 3: [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text] Simulation with similar parameters demonstrated that intermediate hosts could change the peak time and number of infected humans during a human epidemic; intermediate hosts also exerted different effects on controlling the prevalence of a human epidemic with natural reservoirs in different periods, which is important in addressing problems in public health. Monitoring and controlling the number of natural reservoirs and intermediate hosts at the right time would successfully manage and prevent the prevalence of emerging zoonoses in humans.

  13. Compressive Imaging via Approximate Message Passing

    DTIC Science & Technology

    2015-09-04

    We propose novel compressive imaging algorithms that employ approximate message passing (AMP), which is an iterative signal estimation algorithm that...Approved for Public Release; Distribution Unlimited Final Report: Compressive Imaging via Approximate Message Passing The views, opinions and/or findings...Research Triangle Park, NC 27709-2211 approximate message passing , compressive imaging, compressive sensing, hyperspectral imaging, signal reconstruction

  14. Fractal Trigonometric Polynomials for Restricted Range Approximation

    NASA Astrophysics Data System (ADS)

    Chand, A. K. B.; Navascués, M. A.; Viswanathan, P.; Katiyar, S. K.

    2016-05-01

    One-sided approximation tackles the problem of approximation of a prescribed function by simple traditional functions such as polynomials or trigonometric functions that lie completely above or below it. In this paper, we use the concept of fractal interpolation function (FIF), precisely of fractal trigonometric polynomials, to construct one-sided uniform approximants for some classes of continuous functions.

  15. On Approximation of Distribution and Density Functions.

    ERIC Educational Resources Information Center

    Wolff, Hans

    Stochastic approximation algorithms for least square error approximation to density and distribution functions are considered. The main results are necessary and sufficient parameter conditions for the convergence of the approximation processes and a generalization to some time-dependent density and distribution functions. (Author)

  16. Projected coupled cluster theory

    NASA Astrophysics Data System (ADS)

    Qiu, Yiheng; Henderson, Thomas M.; Zhao, Jinmo; Scuseria, Gustavo E.

    2017-08-01

    Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system or has to artificially break certain symmetries. On the other hand, projected Hartree-Fock theory captures the essential physics of many kinds of strong correlations via symmetry breaking and restoration. In this work, we combine and try to retain the merits of these two methods by applying symmetry projection to broken symmetry coupled cluster wave functions. The non-orthogonal nature of states resulting from the application of symmetry projection operators furnishes particle-hole excitations to all orders, thus creating an obstacle for the exact evaluation of overlaps. Here we provide a solution via a disentanglement framework theory that can be approximated rigorously and systematically. Results of projected coupled cluster theory are presented for molecules and the Hubbard model, showing that spin projection significantly improves unrestricted coupled cluster theory while restoring good quantum numbers. The energy of projected coupled cluster theory reduces to the unprojected one in the thermodynamic limit, albeit at a much slower rate than projected Hartree-Fock.

  17. Spin-orbit-coupled quantum gases

    NASA Astrophysics Data System (ADS)

    Radic, Juraj

    The dissertation explores the effects of synthetic spin-orbit coupling on the behaviour of quantum gases in several different contexts. We first study realistic methods to create vortices in spin-orbit-coupled (SOC) Bose-Einstein condensates (BEC). We propose two different methods to induce thermodynamically stable static vortex configurations: (1) to rotate both the Raman lasers and the anisotropic trap; and (2) to impose a synthetic Abelian field on top of synthetic spin-orbit interactions. We solve the Gross-Pitaevskii equation for several experimentally relevant regimes and find new interesting effects such as spatial separation of left- and right-moving spin-orbit-coupled condensates, and the appearance of unusual vortex arrangements. Next we consider cold atoms in an optical lattice with synthetic SOC in the Mott-insulator regime. We calculate the parameters of the corresponding tight-binding model and derive the low-energy spin Hamiltonian which is a combination of Heisenberg model, quantum compass model and Dzyaloshinskii-Moriya interaction. We find that the Hamiltonian supports a rich classical phase diagram with collinear, spiral and vortex phases. Next we study the time evolution of the magnetization in a Rashba spin-orbit-coupled Fermi gas, starting from a fully-polarized initial state. We model the dynamics using a Boltzmann equation, which we solve in the Hartree-Fock approximation. The resulting non-linear system of equations gives rise to three distinct dynamical regimes controlled by the ratio of interaction and spin-orbit-coupling strength lambda: for small lambda, the magnetization decays to zero. For intermediate lambda, it displays undamped oscillations about zero and for large lambda, a partially magnetized state is dynamically stabilized. Motivated by an interesting stripe phase which appears in BEC with SOC [Li et al., Phys. Rev. Lett. 108, 225301 (2011)], we study the finite-temperature phase diagram of a pseudospin-1/2 Bose gas with

  18. Intermediate probability lung scans (IPLS): retrospective review of 82 cases.

    PubMed

    Wong, W Y; Ng, D C; Ang, E S; Goh, A S; Sundram, F X

    2001-10-01

    In the light of a reported 30-40% prevalence of pulmonary embolism (PE) in intermediate probability lung scans (IPLS) based on results of the Prospective Investigation of Pulmonary Embolism Diagnosis (PIOPED) study, we examined the frequency of documented PE in 82 patients with IPLS, the management strategy employed in these patients with regards to additional imaging (e.g. further evaluation with venous sonography or spiral computed tomographic angiography (CTA)), anticoagulation therapy, and subsequent follow-up outcomes. Retrospective review of the medical records of 82 patients with intermediate probability ventilation-perfusion (V/Q) lung scans from January 1998 to July 1999. 14.1% of V/Q scans were reported as having an intermediate probability of PE. 72% of IPLS were subject to further evaluation with venous Doppler ultrasound and/or CTA, and 39% of these patients had evidence of thrombo-embolic disease. All patients with imaging evidence of thromboembolic disease were started on anticoagulation therapy. In addition, 19 patients were treated based on clinical judgement. Amongst the 35 patients who were not treated, 17 (49%) were based on clinical findings without further imaging. There was no mortality on follow-up of 28 cases of untreated IPLS. The majority of IPLS will have further imaging, out of which over one-third will have thrombo-embolic disease. Approximately half of IPLS cases will receive anticoagulation therapy. No mortality or PE was found on follow-up of patients who were not treated.

  19. Nonadiabatic Coupling

    NASA Astrophysics Data System (ADS)

    Kryachko, Eugene S.

    The general features of the nonadiabatic coupling and its relation to molecular properties are surveyed. Some consequences of the [`]equation of motion', formally expressing a [`]smoothness' of a given molecular property within the diabatic basis, are demonstrated. A particular emphasis is made on the relation between a [`]smoothness' of the electronic dipole moment and the generalized Mulliken-Hush formula for the diabatic electronic coupling.

  20. Troposphere-lower-stratosphere connection in an intermediate complexity model.

    NASA Astrophysics Data System (ADS)

    Ruggieri, Paolo; King, Martin; Kucharski, Fred; Buizza, Roberto; Visconti, Guido

    2016-04-01

    The dynamical coupling between the troposphere and the lower stratosphere has been investigated using a low-top, intermediate complexity model provided by the Abdus Salam International Centre for Theoretical Physics (SPEEDY). The key question that we wanted to address is whether a simple model like SPEEDY can be used to understand troposphere-stratosphere interactions, e.g. forced by changes of sea-ice concentration in polar arctic regions. Three sets of experiments have been performed. Firstly, a potential vorticity perspective has been applied to understand the wave-like forcing of the troposphere on the stratosphere and to provide quantitative information on the sub seasonal variability of the coupling. Then, the zonally asymmetric, near-surface response to a lower-stratospheric forcing has been analysed in a set of forced experiments with an artificial heating imposed in the extra-tropical lower stratosphere. Finally, the lower-stratosphere response sensitivity to tropospheric initial conditions has been examined. Results indicate how SPEEDY captures the physics of the troposphere-stratosphere connection but also show the lack of stratospheric variability. Results also suggest that intermediate-complexity models such as SPEEDY could be used to investigate the effects that surface forcing (e.g. due to sea-ice concentration changes) have on the troposphere and the lower stratosphere.

  1. Matrix product approximations to conformal field theories

    NASA Astrophysics Data System (ADS)

    König, Robert; Scholz, Volkher B.

    2017-07-01

    We establish rigorous error bounds for approximating correlation functions of conformal field theories (CFTs) by certain finite-dimensional tensor networks. For chiral CFTs, the approximation takes the form of a matrix product state. For full CFTs consisting of a chiral and an anti-chiral part, the approximation is given by a finitely correlated state. We show that the bond dimension scales polynomially in the inverse of the approximation error and sub-exponentially in inverse of the minimal distance between insertion points. We illustrate our findings using Wess-Zumino-Witten models, and show that there is a one-to-one correspondence between group-covariant MPS and our approximation.

  2. Dual Expander Cycle Rocket Engine with an Intermediate, Closed-cycle Heat Exchanger

    NASA Technical Reports Server (NTRS)

    Greene, William D. (Inventor)

    2008-01-01

    A dual expander cycle (DEC) rocket engine with an intermediate closed-cycle heat exchanger is provided. A conventional DEC rocket engine has a closed-cycle heat exchanger thermally coupled thereto. The heat exchanger utilizes heat extracted from the engine's fuel circuit to drive the engine's oxidizer turbomachinery.

  3. Analytical profiling of biosynthetic intermediates involved in the gentamicin pathway of Micromonospora echinospora by high-performance liquid chromatography using electrospray ionization mass spectrometric detection.

    PubMed

    Park, Je Won; Hong, Jay Sung Joong; Parajuli, Niranjan; Koh, Hwa Soo; Park, Sung Ryeol; Lee, Mi-Ok; Lim, Si-Kyu; Yoon, Yeo Joon

    2007-07-01

    In the present study, we developed a sensitive and highly selective method of detecting the biosynthetic intermediates involved in the gentamicin pathway from a cell culture of Micromonospora echinospora. A novel extraction method utilizing a dual solid-phase extraction (SPE) technique was employed to purify and recover all of the gentamicin-related components from the cell culture broth, and high-performance liquid chromatography (HPLC) coupled with electrospray ionization mass spectrometry (ESI-MS/MS) was used to analyze the extractant for gentamicin intermediates. The pH of the culture broth was adjusted to an acidic condition of pH 2 prior to the extraction. The samples were first cleaned with a reversed-phase AccuBOND C(18) cartridge, and then the aminoglycosidic components were purified using a cationic exchanger OASIS MCX cartridge. The detection limit of a gentamicin standard spiked in blank medium processed by this method was found to be approximately 5 ng for each component of the gentamicin C complex, and the mean recovery for each component of standard gentamicin was above 91% when analyzed by HPLC-ESI-MS/MS. We further demonstrated that this method enables the analytical profiling of the gentamicin-related compounds produced by wild-type M. echinospora ATCC 15835, which mainly produces the gentamicin C complex, and the UV-induced mutant strain KCTC 10506BP, which produces gentamicin B as the major product. Seven intermediates (paromamine, gentamicin A2, B, X2, A, JI-20A, and JI-20B) besides the gentamicin C complex were detected in the culture broth of both M. echinospora strains when analyzed by MS/MS for the distinct fragmentation patterns of each gentamicin component. This report displays the first example of the HPLC profiling in a wide range of structurally related biosynthetic intermediates involved in the gentamicin pathway.

  4. Intermediate-term earthquake prediction.

    PubMed Central

    Keilis-Borok, V I

    1996-01-01

    An earthquake of magnitude M and linear source dimension L(M) is preceded within a few years by certain patterns of seismicity in the magnitude range down to about (M - 3) in an area of linear dimension about 5L-10L. Prediction algorithms based on such patterns may allow one to predict approximately 80% of strong earthquakes with alarms occupying altogether 20-30% of the time-space considered. An area of alarm can be narrowed down to 2L-3L when observations include lower magnitudes, down to about (M - 4). In spite of their limited accuracy, such predictions open a possibility to prevent considerable damage. The following findings may provide for further development of prediction methods: (i) long-range correlations in fault system dynamics and accordingly large size of the areas over which different observed fields could be averaged and analyzed jointly, (ii) specific symptoms of an approaching strong earthquake, (iii) the partial similarity of these symptoms worldwide, (iv) the fact that some of them are not Earth specific: we probably encountered in seismicity the symptoms of instability common for a wide class of nonlinear systems. Images Fig. 1 Fig. 2 Fig. 4 Fig. 5 PMID:11607660

  5. Intermediate-term earthquake prediction.

    PubMed

    Keilis-Borok, V I

    1996-04-30

    An earthquake of magnitude M and linear source dimension L(M) is preceded within a few years by certain patterns of seismicity in the magnitude range down to about (M - 3) in an area of linear dimension about 5L-10L. Prediction algorithms based on such patterns may allow one to predict approximately 80% of strong earthquakes with alarms occupying altogether 20-30% of the time-space considered. An area of alarm can be narrowed down to 2L-3L when observations include lower magnitudes, down to about (M - 4). In spite of their limited accuracy, such predictions open a possibility to prevent considerable damage. The following findings may provide for further development of prediction methods: (i) long-range correlations in fault system dynamics and accordingly large size of the areas over which different observed fields could be averaged and analyzed jointly, (ii) specific symptoms of an approaching strong earthquake, (iii) the partial similarity of these symptoms worldwide, (iv) the fact that some of them are not Earth specific: we probably encountered in seismicity the symptoms of instability common for a wide class of nonlinear systems.

  6. Structure of a low-population binding intermediate in protein-RNA recognition

    PubMed Central

    Bardaro, Michael F.; Aprile, Francesco A.; Varani, Gabriele; Vendruscolo, Michele

    2016-01-01

    The interaction of the HIV-1 protein transactivator of transcription (Tat) and its cognate transactivation response element (TAR) RNA transactivates viral transcription and represents a paradigm for the widespread occurrence of conformational rearrangements in protein-RNA recognition. Although the structures of free and bound forms of TAR are well characterized, the conformations of the intermediates in the binding process are still unknown. By determining the free energy landscape of the complex using NMR residual dipolar couplings in replica-averaged metadynamics simulations, we observe two low-population intermediates. We then rationally design two mutants, one in the protein and another in the RNA, that weaken specific nonnative interactions that stabilize one of the intermediates. By using surface plasmon resonance, we show that these mutations lower the release rate of Tat, as predicted. These results identify the structure of an intermediate for RNA-protein binding and illustrate a general strategy to achieve this goal with high resolution. PMID:27286828

  7. An Approximate Approach to Automatic Kernel Selection.

    PubMed

    Ding, Lizhong; Liao, Shizhong

    2016-02-02

    Kernel selection is a fundamental problem of kernel-based learning algorithms. In this paper, we propose an approximate approach to automatic kernel selection for regression from the perspective of kernel matrix approximation. We first introduce multilevel circulant matrices into automatic kernel selection, and develop two approximate kernel selection algorithms by exploiting the computational virtues of multilevel circulant matrices. The complexity of the proposed algorithms is quasi-linear in the number of data points. Then, we prove an approximation error bound to measure the effect of the approximation in kernel matrices by multilevel circulant matrices on the hypothesis and further show that the approximate hypothesis produced with multilevel circulant matrices converges to the accurate hypothesis produced with kernel matrices. Experimental evaluations on benchmark datasets demonstrate the effectiveness of approximate kernel selection.

  8. A unified approach to the Darwin approximation

    SciTech Connect

    Krause, Todd B.; Apte, A.; Morrison, P. J.

    2007-10-15

    There are two basic approaches to the Darwin approximation. The first involves solving the Maxwell equations in Coulomb gauge and then approximating the vector potential to remove retardation effects. The second approach approximates the Coulomb gauge equations themselves, then solves these exactly for the vector potential. There is no a priori reason that these should result in the same approximation. Here, the equivalence of these two approaches is investigated and a unified framework is provided in which to view the Darwin approximation. Darwin's original treatment is variational in nature, but subsequent applications of his ideas in the context of Vlasov's theory are not. We present here action principles for the Darwin approximation in the Vlasov context, and this serves as a consistency check on the use of the approximation in this setting.

  9. Expression profiling of the intermediate and late stages of poxvirus replication.

    PubMed

    Yang, Zhilong; Reynolds, Sara E; Martens, Craig A; Bruno, Daniel P; Porcella, Stephen F; Moss, Bernard

    2011-10-01

    The double-stranded DNA genome of vaccinia virus (VACV), the prototype poxvirus, contains approximately 200 open reading frames (ORFs) that are transcribed at early, intermediate, and late stages of infection. Previous high-throughput deep RNA sequencing allowed us to map 118 VACV early genes that are expressed before viral DNA replication and 93 postreplicative genes. However, the intermediate- and late-stage postreplicative genes could not be differentiated. Here, we synchronized infections with a reversible inhibitor of DNA replication and used a VACV mutant that conditionally transcribes late genes to sequence the two classes of mRNAs. In addition, each postreplicative ORF was individually expressed under conditions that distinguished intermediate and late classes. We identified 38 VACV genes that belong to the late class and 53 that belong to the intermediate class, with some of the latter continuing to be expressed late. These data allowed us to prepare a genome-wide early, intermediate, and late transcription map. Inspection of sequences upstream of these ORFs revealed distinctive characteristics of intermediate and late promoters and suggested that some promoters have intermediate and late elements. The intermediate genes encoded many DNA binding/packaging and core-associated proteins in addition to late transcription factors; the late genes encoded many morphogenesis and mature virion membrane proteins, including those involved in entry, in addition to early transcription factors. The top-ranked antigens for CD4(+) T cells and B cells were mainly intermediate rather than late gene products. The differentiation of intermediate and late genes may enhance understanding of poxvirus replication and lead to improvements in expression vectors and recombinant vaccines.

  10. The Gaussian curvature elastic energy of intermediates in membrane fusion.

    PubMed

    Siegel, David P

    2008-12-01

    The Gaussian curvature elastic energy contribution to the energy of membrane fusion intermediates has usually been neglected because the Gaussian curvature elastic modulus, kappa, was unknown. It is now possible to measure kappa for phospholipids that form bicontinuous inverted cubic (Q(II)) phases. Here, it is shown that one can estimate kappa for lipids that do not form Q(II) phases by studying the phase behavior of lipid mixtures. The method is used to estimate kappa for several lipid compositions in excess water. The values of kappa are used to compute the curvature elastic energies of stalks and catenoidal fusion pores according to recent models. The Gaussian curvature elastic contribution is positive and similar in magnitude to the bending energy contribution: it increases the total curvature energy of all the fusion intermediates by 100 units of k(B)T or more. It is important to note that this contribution makes the predicted intermediate energies compatible with observed lipid phase behavior in excess water. An order-of-magnitude fusion rate equation is used to estimate whether the predicted stalk energies are consistent with the observed rates of stalk-mediated processes in pure lipid systems. The current theory predicts a stalk energy that is slightly too large, by approximately 30 k(B)T, to rationalize the observed rates of stalk-mediated processes in phosphatidylethanolamine or N-monomethylated dioleoylphosphatidylethanolamine systems. Despite this discrepancy, the results show that models of fusion intermediate energy are accurate enough to make semiquantitative predictions about how proteins mediate biomembrane fusion. The same rate model shows that for proteins to drive biomembrane fusion at observed rates, they have to perform mediating functions corresponding to a reduction in the energy of a purely lipidic stalk by several tens of k(B)T. By binding particular peptide sequences to the monolayer surface, proteins could lower fusion intermediate

  11. Intermediate and deep water formation in the Okinawa Trough

    NASA Astrophysics Data System (ADS)

    Nakamura, Hirohiko; Nishina, Ayako; Liu, Zhaojun; Tanaka, Fumiyo; Wimbush, Mark; Park, Jae-Hun

    2013-12-01

    Water mass formation in the intermediate and deep layers of the Okinawa Trough is investigated using two distinct data sets: a quasi-climatological data set of the water properties of the minimum salinity surface produced from Argo float profiles and historical CTD data, and a velocity data set in the Kerama Gap measured by moored current meters during June 2009 to June 2011. The formation process of Okinawa Trough Intermediate Water is explained on the basis of horizontal advection and mixing of North Pacific Intermediate Water (NPIW) and South China Sea Intermediate Water (SCSIW). The salinity-minimum water intruding into the Okinawa Trough through the channel east of Taiwan is approximately composed of 45% NPIW and 55% SCSIW, while that through the Kerama Gap is 75% NPIW and 25% SCSIW. Salinities of these water masses increase in the Okinawa Trough due to strong diapycnal diffusion; its coefficient is estimated as 6.8-21.5 × 10-4 m2 s-1 based on a simple advection-diffusion equation. On the other hand, deep water in the Okinawa Trough, below the sill depth of the Kerama Gap (˜1100 m), is ventilated by overflow in the bottom layer of the Kerama Gap down to the deepest layer (˜2000 m) in the southern Okinawa Trough. A simple box model predicts that this bottom overflow (0.18-0.35 Sv) causes strong upwelling (3.8-7.6 × 10-6 m s-1) in the southern Okinawa Trough, which must be maintained by buoyancy gain of the deep water due to strong diapycnal diffusion (4.8-9.5 × 10-4 m2 s-1).

  12. Bangladesh: planning intermediate growth centers.

    PubMed

    1981-12-01

    contraceptive services to all couples who want to limit their family size.

  13. Biocatalysis: synthesis of chiral intermediates for drugs.

    PubMed

    Patel, Ramesh N

    2006-11-01

    Chirality is a key factor in the safety and efficacy of many drug products and thus the production of single enantiomers of drug intermediates has become increasingly important in the pharmaceutical industry. Chiral intermediates and fine chemicals are in high demand for the bulk preparation of drug substances and agricultural products. There has been an increasing awareness of the enormous potential of the use of microorganisms and microorganism-derived enzymes for the transformation of synthetic chemicals with high chemo-, regio- and enantioselectivities. In this article, biocatalytic processes are described for the synthesis of chiral intermediates for drugs.

  14. An analytic Pade-motivated QCD coupling

    SciTech Connect

    Martinez, H. E.; Cvetic, G.

    2010-08-04

    We consider a modification of the Minimal Analytic (MA) coupling of Shirkov and Solovtsov. This modified MA (mMA) coupling reflects the desired analytic properties of the space-like observables. We show that an approximation by Dirac deltas of its discontinuity function {rho} is equivalent to a Pade(rational) approximation of the mMA coupling that keeps its analytic structure. We propose a modification to mMA that, as preliminary results indicate, could be an improvement in the evaluation of low-energy observables compared with other analytic couplings.

  15. Cosmological applications of Padé approximant

    SciTech Connect

    Wei, Hao; Yan, Xiao-Peng; Zhou, Ya-Nan E-mail: 764644314@qq.com

    2014-01-01

    As is well known, in mathematics, any function could be approximated by the Padé approximant. The Padé approximant is the best approximation of a function by a rational function of given order. In fact, the Padé approximant often gives better approximation of the function than truncating its Taylor series, and it may still work where the Taylor series does not converge. In the present work, we consider the Padé approximant in two issues. First, we obtain the analytical approximation of the luminosity distance for the flat XCDM model, and find that the relative error is fairly small. Second, we propose several parameterizations for the equation-of-state parameter (EoS) of dark energy based on the Padé approximant. They are well motivated from the mathematical and physical points of view. We confront these EoS parameterizations with the latest observational data, and find that they can work well. In these practices, we show that the Padé approximant could be an useful tool in cosmology, and it deserves further investigation.

  16. PROBABILITY ESTIMATES OF THE CAPACITIES OF INTERMEDIATE PUPILS TO UNDERSTAND SELECTED PHYSICAL SCIENCE GENERALIZATIONS. FINAL REPORT.

    ERIC Educational Resources Information Center

    SMITH, GARY R.

    THE CAPACITY OF INTERMEDIATE PUPILS TO UNDERSTAND AND RETAIN GENERALIZATIONS RELATED TO SIMPLE MACHINES, ELECTRICAL ENERGY, AND HEAT ENERGY WAS INVESTIGATED. A STRATIFIED RANDOM SAMPLE OF APPROXIMATELY 1,200 FOURTH, FIFTH, AND SIXTH GRADE PUPILS WAS SELECTED FROM THE METROPOLITAN DETROIT AREA. GENERALIZATIONS FOR THE THREE PHYSICAL SCIENCE AREAS…

  17. Common Threads: A Whole Language Text for Intermediate ESL Readers. ESL: Reading In a Skills Curriculum.

    ERIC Educational Resources Information Center

    Martin, Beverly A.

    This text was designed for adult students of English as a Second Language who are reading at approximately an intermediate level. Ten chapters address a variety of topics relating to daily life in the United States, including: travel and transportation; the nuclear and extended family; holiday traditions and customs; the education system; college…

  18. Increasing Constructive Behavior of Intermediate Grade Students through the Use of The Response Cost Strategy

    ERIC Educational Resources Information Center

    Bauer, Heather; Burno, Carolyn; Millstone, Teresa

    2009-01-01

    The purpose of this research project was to increase constructive behavior of intermediate grade students through the use of the response cost strategy. Approximately 70 students participated in this study. Three teacher researchers conducted the research in an elementary school and two middle schools in different counties near a major mid-western…

  19. The Average Field Approximation for Almost Bosonic Extended Anyons

    NASA Astrophysics Data System (ADS)

    Lundholm, Douglas; Rougerie, Nicolas

    2015-12-01

    Anyons are 2D or 1D quantum particles with intermediate statistics, interpolating between bosons and fermions. We study the ground state of a large number N of 2D anyons, in a scaling limit where the statistics parameter α is proportional to N ^{-1} when N→ ∞ . This means that the statistics is seen as a "perturbation from the bosonic end". We model this situation in the magnetic gauge picture by bosons interacting through long-range magnetic potentials. We assume that these effective statistical gauge potentials are generated by magnetic charges carried by each particle, smeared over discs of radius R (extended anyons). Our method allows to take R→ 0 not too fast at the same time as N→ ∞ . In this limit we rigorously justify the so-called "average field approximation": the particles behave like independent, identically distributed bosons interacting via a self-consistent magnetic field.

  20. FLEXIBLE COUPLING

    DOEpatents

    Babelay, E.F.

    1962-02-13

    A flexible shaft coupling for operation at speeds in excess of 14,000 rpm is designed which requires no lubrication. A driving sleeve member and a driven sleeve member are placed in concentric spaced relationship. A torque force is transmitted to the driven member from the driving member through a plurality of nylon balls symmetrically disposed between the spaced sleeves. The balls extend into races and recesses within the respective sleeve members. The sleeve members have a suitable clearance therebetween and the balls have a suitable radial clearance during operation of the coupling to provide a relatively loose coupling. These clearances accommodate for both parallel and/or angular misalignments and avoid metal-tometal contact between the sleeve members during operation. Thus, no lubrication is needed, and a minimum of vibrations is transmitted between the sleeve members. (AEC)