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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. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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 → ± ∞.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Q1D-Polarons in Rigid Boundary Cylindrical Wires: "Mixed-Coupling Approximation"

    NASA Astrophysics Data System (ADS)

    Senger, R. T.; Erçelebý, A.

    1998-02-01

    We consider the interaction of a confined electron with bulk polar-optical phonons in a cylindrical quantum well wire with infinite boundary potential. Expressions for the polaron self energy and mass are derived within a composite variational scheme consisting of a strong-coupling characterization imposed in the lateral directions and a weak-coupling LLP-counterpart structured along the length of the wire. The formulation is seen to be rather commendable and yields a sensible description of the Q1D-polaron in thin wires of weak or intermediate electron-phonon coupling strengths.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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}.

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Approximation of small-amplitude weakly coupled oscillators by discrete nonlinear Schrödinger equations

    NASA Astrophysics Data System (ADS)

    Pelinovsky, Dmitry; Penati, Tiziano; Paleari, Simone

    2016-08-01

    Small-amplitude weakly coupled oscillators of the Klein-Gordon lattices are approximated by equations of the discrete nonlinear Schrödinger type. We show how to justify this approximation by two methods, which have been very popular in the recent literature. The first method relies on a priori energy estimates and multi-scale decompositions. The second method is based on a resonant normal form theorem. We show that although the two methods are different in the implementation, they produce equivalent results as the end product. We also discuss the applications of the discrete nonlinear Schrödinger equation in the context of existence and stability of breathers of the Klein-Gordon lattice.

  19. 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.

  20. 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.

  1. 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.

  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. 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.

  4. 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

  5. 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.

  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. 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.

  10. 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.

  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. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. A Finite Difference Approximation for a Coupled System of Nonlinear Size-Structured Populations

    DTIC Science & Technology

    2000-01-01

    We study a quasilinear nonlocal hyperbolic initial-boundary value problem that models the evolution of N size-structured subpopulations competing for common resources. We develop an implicit finite difference scheme to approximate the solution of this model. The convergence of this approximation to a unique bounded variation weak solution is obtained. The numerical results for a special case of this model suggest that when subpopulations are closed under reproduction, one subpopulation survives and the others go to extinction. Moreover

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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].

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

    NASA Astrophysics Data System (ADS)

    Liu, Jie; Herbert, John M.

    2015-07-01

    A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ˜40 times faster than traditional TDDFT calculations.

  13. An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers.

    PubMed

    Liu, Jie; Herbert, John M

    2015-07-21

    A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ∼40 times faster than traditional TDDFT calculations.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  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. 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.

  10. 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

  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. 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.

  13. 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.

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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)

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. 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.

  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. 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

  14. 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.

  15. 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)

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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).

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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…

  11. 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,…

  12. 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.…

  13. 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…

  14. 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…

  15. 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

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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…

  3. 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…

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Approximate Qualitative Temporal Reasoning

    DTIC Science & Technology

    2001-01-01

    i.e., their boundaries can be placed in such a way that they coincide with the cell boundaries of the appropriate partition of the time-line. (Think of...respect to some appropriate partition of the time-line. For example, I felt well on Saturday. When I measured my temperature I had a fever on Monday and on...Bittner / Approximate Qualitative Temporal Reasoning 49 [27] I. A. Goralwalla, Y. Leontiev , M. T. Özsu, D. Szafron, and C. Combi. Temporal granularity for

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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

  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. 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.

  1. [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.

  2. 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.

  3. 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.

  4. 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…

  5. 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…

  6. 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)…

  7. 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…

  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. 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

  10. 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

  11. 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

  12. 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++.

  13. 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.)

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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"…

  6. 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.

  7. 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.

  8. 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.

  9. Intermediate hepatocellular carcinoma: the role of transarterial therapy

    PubMed Central

    Chegai, Fabrizio; Orlacchio, Antonio; Merolla, Stefano; Monti, Serena; Mannelli, Lorenzo

    2015-01-01

    According to Barcelona Clinic Liver Cancer, the recommended first-line treatment for patients with intermediate stage of hepatocellular carcinoma (HCC) is transarterial chemoembolization. Patients with intermediate stage of HCC represent 20% with a 2-year survival of approximately 50%. Nowadays, transarterial therapies have proved precious in the treatment of hepatic malignancies. During the last years, there were important developments in practiced transarterial therapies and their efficacy is still controversial. The purpose of this review is to discuss in further details these transarterial therapies that have been used to treat cases of HCC. PMID:26998220

  10. 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.

  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. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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…

  18. 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)…

  19. 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…

  20. 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…

  1. 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…

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  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

    NASA Astrophysics Data System (ADS)

    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. 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

  12. 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.

  13. 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.

  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. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. Reliable Function Approximation and Estimation

    DTIC Science & Technology

    2016-08-16

    Journal on Mathematical Analysis 47 (6), 2015. 4606-4629. (P3) The Sample Complexity of Weighted Sparse Approximation. B. Bah and R. Ward. IEEE...solving systems of quadratic equations. S. Sanghavi, C. White, and R. Ward. Results in Mathematics , 2016. (O5) Relax, no need to round: Integrality of...Theoretical Computer Science. (O6) A unified framework for linear dimensionality reduction in L1. F Krahmer and R Ward. Results in Mathematics , 2014. 1-23

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. Extended time-dependent mean-field approximation

    SciTech Connect

    Portes, D.A. Jr. |; Kodama, T.; de Toledo Piza, A.F.

    1996-09-01

    The time-dependent mean-field approximation for two dynamically coupled subsystems is extended to include correlation effects between the subsystems, allowing for decorrelation processes to develop in the reduced density matrices. The extended scheme is formulated in terms of the truncation to {ital M} terms of the Schmidt decomposition of the full density matrix. This {ital M} natural orbitals truncation scheme is compared to the exact numerical solution for a system of two coupled anharmonic oscillators in a factorized initial state. It is found that the approximation {ital M}=3 gives a good approximation to the exact results over several characteristic times of the system. {copyright} {ital 1996 The American Physical Society.}

  12. 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.

  13. 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.

  14. 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.}

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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).

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. Rotating a Rashba-coupled Fermi gas in two dimensions

    NASA Astrophysics Data System (ADS)

    Doko, E.; Subaşı, A. L.; Iskin, M.

    2016-03-01

    We analyze the interplay of adiabatic rotation and Rashba spin-orbit coupling on the BCS-BEC evolution of a harmonically trapped Fermi gas in two dimensions under the assumption that vortices are not excited. First, by taking the trapping potential into account via both the semiclassical and exact quantum-mechanical approaches, we firmly establish the parameter regime where the noninteracting gas forms a ring-shaped annulus. Then, by taking the interactions into account via the BCS mean-field approximation, we study the pair-breaking mechanism that is induced by rotation, i.e., the Coriolis effects. In particular, we show that the interplay allows for the possibility of creating either an isolated annulus of rigidly rotating normal particles that is disconnected from the central core of nonrotating superfluid pairs or an intermediate mediator phase where the superfluid pairs and normal particles coexist as a partially rotating gapless superfluid.

  18. 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.

  19. 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) .

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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}.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  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. 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

  16. 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.

  17. 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

  18. 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)

  19. 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…

  20. 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:...

  1. 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:...

  2. 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,…

  3. 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

  4. 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…

  5. 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…

  6. 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.…

  7. 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…

  8. 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…

  9. 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…

  10. 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,…

  11. 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…

  12. 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…

  13. 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.

  14. 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).

  15. 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

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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

  5. 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.

  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. 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

  9. 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

  10. 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.

  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. 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.

  13. Bangladesh: planning intermediate growth centers.

    PubMed

    1981-12-01

    contraceptive services to all couples who want to limit their family size.

  14. 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

  15. 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.

  16. 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.

  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. 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…

  20. The deterioration of intermediate moisture foods

    NASA Technical Reports Server (NTRS)

    Labruza, T. P.

    1971-01-01

    Deteriorative reactions are low and food quality high if intermediate moisture content of a food is held at a water activity of 0.6 to 0.75. Information is of interest to food processing and packaging industry.

  1. Intermediate/Advanced Research Design and Statistics

    NASA Technical Reports Server (NTRS)

    Ploutz-Snyder, Robert

    2009-01-01

    The purpose of this module is To provide Institutional Researchers (IRs) with an understanding of the principles of advanced research design and the intermediate/advanced statistical procedures consistent with such designs

  2. 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.

  3. 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.

  4. Data requirements for intermediate energy nuclear applications

    SciTech Connect

    Pearlstein, S.

    1990-01-01

    Several applications that include spallation neutron sources, space radiation effects, biomedical isotope production, accelerator shielding and radiation therapy make use of intermediate energy nuclear data extending to several GeV. The overlapping data needs of these applications are discussed in terms of what projectiles, targets and reactions are of interest. Included is a discussion of what is generally known about these data and what is needed to facilitate their use in intermediate energy applications. 40 refs., 2 figs., 2 tabs.

  5. 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.

  6. 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)

  7. Prosthesis coupling

    NASA Technical Reports Server (NTRS)

    Reswick, J. B.; Mooney, V.; Bright, C. W.; Owens, L. J. (Inventor)

    1979-01-01

    A coupling for use in an apparatus for connecting a prosthesis to the bone of a stump of an amputated limb is described which permits a bio-compatible carbon sleeve forming a part of the prosthesis connector to float so as to prevent disturbing the skin seal around the carbon sleeve. The coupling includes a flexible member interposed between a socket that is inserted within an intermedullary cavity of the bone and the sleeve. A lock pin is carried by the prosthesis and has a stem portion which is adapted to be coaxially disposed and slideably within the tubular female socket for securing the prosthesis to the stump. The skin around the percutaneous carbon sleeve is able to move as a result of the flexing coupling so as to reduce stresses caused by changes in the stump shape and/or movement between the bone and the flesh portion of the stump.

  8. Plasma transport theory spanning weak to strong coupling

    SciTech Connect

    Daligault, Jérôme; Baalrud, Scott D.

    2015-06-29

    We describe some of the most striking characteristics of particle transport in strongly coupled plasmas across a wide range of Coulomb coupling strength. We then discuss the effective potential theory, which is an approximation that was recently developed to extend conventional weakly coupled plasma transport theory into the strongly coupled regime in a manner that is practical to evaluate efficiently.

  9. The JWKB approximation in loop quantum cosmology

    NASA Astrophysics Data System (ADS)

    Craig, David; Singh, Parampreet

    2017-01-01

    We explore the JWKB approximation in loop quantum cosmology in a flat universe with a scalar matter source. Exact solutions of the quantum constraint are studied at small volume in the JWKB approximation in order to assess the probability of tunneling to small or zero volume. Novel features of the approximation are discussed which appear due to the fact that the model is effectively a two-dimensional dynamical system. Based on collaborative work with Parampreet Singh.

  10. Approximate dynamic model of a turbojet engine

    NASA Technical Reports Server (NTRS)

    Artemov, O. A.

    1978-01-01

    An approximate dynamic nonlinear model of a turbojet engine is elaborated on as a tool in studying the aircraft control loop, with the turbojet engine treated as an actuating component. Approximate relationships linking the basic engine parameters and shaft speed are derived to simplify the problem, and to aid in constructing an approximate nonlinear dynamic model of turbojet engine performance useful for predicting aircraft motion.

  11. Solving Nonlinear Coupled Differential Equations

    NASA Technical Reports Server (NTRS)

    Mitchell, L.; David, J.

    1986-01-01

    Harmonic balance method developed to obtain approximate steady-state solutions for nonlinear coupled ordinary differential equations. Method usable with transfer matrices commonly used to analyze shaft systems. Solution to nonlinear equation, with periodic forcing function represented as sum of series similar to Fourier series but with form of terms suggested by equation itself.

  12. Bent approximations to synchrotron radiation optics

    SciTech Connect

    Heald, S.

    1981-01-01

    Ideal optical elements can be approximated by bending flats or cylinders. This paper considers the applications of these approximate optics to synchrotron radiation. Analytic and raytracing studies are used to compare their optical performance with the corresponding ideal elements. It is found that for many applications the performance is adequate, with the additional advantages of lower cost and greater flexibility. Particular emphasis is placed on obtaining the practical limitations on the use of the approximate elements in typical beamline configurations. Also considered are the possibilities for approximating very long length mirrors using segmented mirrors.

  13. Transition modes in Ising networks: an approximate theory for macromolecular recognition.

    PubMed Central

    Keating, S; Di Cera, E

    1993-01-01

    For a statistical lattice, or Ising network, composed of N identical units existing in two possible states, 0 and 1, and interacting according to a given geometry, a set of values can be found for the mean free energy of the 0-->1 transition of a single unit. Each value defines a transition mode in an ensemble of nu N = 3N - 2N possible values and reflects the role played by intermediate states in shaping the energetics of the system as a whole. The distribution of transition modes has a number of intriguing properties. Some of them apply quite generally to any Ising network, regardless of its dimension, while others are specific for each interaction geometry and dimensional embedding and bear on fundamental aspects of analytical number theory. The landscape of transition modes encapsulates all of the important thermodynamic properties of the network. The free energy terms defining the partition function of the system can be derived from the modes by simple transformations. Classical mean-field expressions can be obtained from consideration of the properties of transition modes in a rather straightforward way. The results obtained in the analysis of the transition mode distributions have been used to develop an approximate treatment of the problem of macromolecular recognition. This phenomenon is modeled as a cooperative process that involves a number of recognition subsites across an interface generated by the binding of two macromolecular components. The distribution of allowed binding free energies for the system is shown to be a superposition of Gaussian terms with mean and variance determined a priori by the theory. Application to the analysis of the biologically interaction of thrombin with hirudin has provided some useful information on basic aspects of the interaction, such as the number of recognition subsites involved and the energy balance for binding and cooperative coupling among them. Our results agree quite well with information derived independently

  14. Bath-induced coherence and the secular approximation

    NASA Astrophysics Data System (ADS)

    Eastham, P. R.; Kirton, P.; Cammack, H. M.; Lovett, B. W.; Keeling, J.

    2016-07-01

    Finding efficient descriptions of how an environment affects a collection of discrete quantum systems would lead to new insights into many areas of modern physics. Markovian, or time-local, methods work well for individual systems, but for groups a question arises: Does system-bath or intersystem coupling dominate the dissipative dynamics? The answer has profound consequences for the long-time quantum correlations within the system. We consider two bosonic modes coupled to a bath. By comparing an exact solution against different Markovian master equations, we find that a smooth crossover of the equations of motion between dominant intersystem and system-bath coupling exists—but it requires a nonsecular master equation. We predict singular behavior of the dynamics and show that the ultimate failure of nonsecular equations of motion is essentially a failure of the Markov approximation. Our findings support the use of time-local theories throughout the crossover between system-bath-dominated and intersystem-coupling-dominated dynamics.

  15. Modeling the Elastic and Damping Properties of the Multilayered Torsion Bar-Blade Structure of Rotors of Light Helicopters of the New Generation 2. Finite-Element Approximation of Blades and a Model of Coupling of the Torsion Bar with the Blades

    NASA Astrophysics Data System (ADS)

    Paimushin, V. N.; Shishkin, V. M.

    2016-01-01

    A rod-shape finite element with twelve degrees of freedom is proposed for modeling the elastic and damping properties of rotor blades with regard to their geometric stiffness caused by rotation of the rotor. A model of coupling of the torsion bar with blades is developed based on the hypothesis of linear deplanation of the connecting section of the torsion bar and a special transition element to ensure the compatibility of displacements of the torsion bar and blades upon their vibrations in the flapping and rotation planes. Numerical experiments were carried out to test and assess the validity of the model developed. Suggestions are made for ensuring unconditional stability of the iteration method in a subspace in determining the specified number of modes and frequencies of free vibrations of the torsion bar-blade structure.

  16. Variational approximation and the use of collective coordinates.

    PubMed

    Dawes, J H P; Susanto, H

    2013-06-01

    We consider propagating, spatially localized waves in a class of equations that contain variational and nonvariational terms. The dynamics of the waves is analyzed through a collective coordinate approach. Motivated by the variational approximation, we show that there is a natural choice of projection onto collective variables for reducing the governing (nonlinear) partial differential equation (PDE) to coupled ordinary differential equations (ODEs). This projection produces ODEs whose solutions are exactly the stationary states of the effective Lagrangian that would be considered in applying the variational approximation method. We illustrate our approach by applying it to a modified Fisher equation for a traveling front, containing a non-constant-coefficient nonlinear term. We present numerical results that show that our proposed projection captures both the equilibria and the dynamics of the PDE much more closely than previously proposed projections.

  17. Superfluid Thomas—Fermi approximation for trapped fermi gases

    NASA Astrophysics Data System (ADS)

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

    2009-02-01

    We present a generalization of fermionic fluiddynamics to the case of two trapped fermion species with a contact interaction. Within a mean field approximation, we derive coupled equations of motion for the particle densities, particle currents, and anomalous pair density. For an inhomogeneous system, the equilibrium situation with vanishing currents is described by a generalized Thomas-Fermi relation that includes the superfluid gap, together with a new nonlocal gap equation that replaces the usual BCS one. These equations are numericaly solved resorting to a local density approximation (LDA). Density and gap profiles are analyzed in terms of the scattering length, revealing that the current frame can exhibit microscopic details of quantum origin that are frequently absent in more macroscopic scenarios.

  18. Energy equipartitioning in the classical time-dependent Hartree approximation

    NASA Astrophysics Data System (ADS)

    Straub, John E.; Karplus, Martin

    1991-05-01

    In the classical time-dependent Hartree approximation (TDH), the dynamics of a single molecule is approximated by that of a ``field'' (each field being N ``copies'' of the molecule which are transparent to one another while interacting with the system via a scaled force). It is shown that when some molecules are represented by a field of copies, while other molecules are represented normally, the average kinetic energy of the system increases linearly with the number of copies and diverges in the limit of large N. Nevertheless, the TDH method with appropriate energy scaling can serve as a useful means of enhancing the configurational sampling for problems involving coupled systems with disparate numbers of degrees of freedom.

  19. Relaxation approximation in the theory of shear turbulence

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robert

    1995-01-01

    Leslie's perturbative treatment of the direct interaction approximation for shear turbulence (Modern Developments in the Theory of Turbulence, 1972) is applied to derive a time dependent model for the Reynolds stresses. The stresses are decomposed into tensor components which satisfy coupled linear relaxation equations; the present theory therefore differs from phenomenological Reynolds stress closures in which the time derivatives of the stresses are expressed in terms of the stresses themselves. The theory accounts naturally for the time dependence of the Reynolds normal stress ratios in simple shear flow. The distortion of wavenumber space by the mean shear plays a crucial role in this theory.

  20. Corrections to the thin wall approximation in general relativity

    NASA Technical Reports Server (NTRS)

    Garfinkle, David; Gregory, Ruth

    1989-01-01

    The question is considered whether the thin wall formalism of Israel applies to the gravitating domain walls of a lambda phi(exp 4) theory. The coupled Einstein-scalar equations that describe the thick gravitating wall are expanded in powers of the thickness of the wall. The solutions of the zeroth order equations reproduce the results of the usual Israel thin wall approximation for domain walls. The solutions of the first order equations provide corrections to the expressions for the stress-energy of the wall and to the Israel thin wall equations. The modified thin wall equations are then used to treat the motion of spherical and planar domain walls.

  1. Optics in the Multipole Approximation: From Atomic Systems to Solids

    SciTech Connect

    CHOW, WENG W.; KNORR, ANDREAS; KOCH, STEPHAN W.

    1999-09-13

    Starting from the microscopic light-matter interaction in form of the minimal coupling Hamiltonian, the multipole approximation for the optical response of localized electrons in atomic systems is extended to delocalized electrons in solids. A spatial averaging procedure is used to derive the electromagnetic sources for macroscopic Maxwell's equations as well as the corresponding many particle Hamiltonian on a coarse grained length scale. The results are illustrated for semiconductor bulk material up to quadruple moments for the interband transitions, where gauge invariant equations of motion for the optical response are obtained.

  2. Coupled biopolymer networks

    NASA Astrophysics Data System (ADS)

    Schwarz, J. M.; Zhang, Tao

    2015-03-01

    The actin cytoskeleton provides the cell with structural integrity and allows it to change shape to crawl along a surface, for example. The actin cytoskeleton can be modeled as a semiflexible biopolymer network that modifies its morphology in response to both external and internal stimuli. Just inside the inner nuclear membrane of a cell exists a network of filamentous lamin that presumably protects the heart of the cell nucleus--the DNA. Lamins are intermediate filaments that can also be modeled as semiflexible biopolymers. It turns out that the actin cytoskeletal biopolymer network and the lamin biopolymer network are coupled via a sequence of proteins that bridge the outer and inner nuclear membranes. We, therefore, probe the consequences of such a coupling via numerical simulations to understand the resulting deformations in the lamin network in response to perturbations in the cytoskeletal network. Such study could have implications for mechanical mechanisms of the regulation of transcription, since DNA--yet another semiflexible polymer--contains lamin-binding domains, and, thus, widen the field of epigenetics.

  3. Electrochemical Detection of Transient Cobalt Hydride Intermediates of Electrocatalytic Hydrogen Production.

    PubMed

    Wiedner, Eric S; Bullock, R Morris

    2016-07-06

    A large variety of molecular cobalt complexes are used as electrocatalysts for H2 production, but the key cobalt hydride intermediates are frequently difficult to detect and characterize due to their high reactivity. We report that a combination of variable scan rate cyclic voltammetry and foot-of-the-wave analysis (FOWA) can be used to detect transient Co(III)H and Co(II)H intermediates of electrocatalytic H2 production by [Co(II)(P(tBu)2N(Ph)2)(CH3CN)3](2+) and Co(II)(dmgBF2)2(CH3CN)2. In both cases, reduction of a transient catalytic intermediate occurs at a potential that coincides with the Co(II/I) couple. Each reduction displays quasireversible electron-transfer kinetics, consistent with reduction of a Co(III)H intermediate to Co(II)H, which is then protonated by acid to generate H2. A bridge-protonated Co(I) species was ruled out as a catalytic intermediate for Co(II)(dmgBF2)2(CH3CN)2 from voltammograms recorded at 1000 psi of H2. Density functional theory was used to calculate Co(III)-H and Co(II)-H bond strengths for both catalysts. Despite having very different ligands, the cobalt hydrides of both catalysts possess nearly identical heterolytic and homolytic Co-H bond strengths for the Co(III)H and Co(II)H intermediates.

  4. Nonperturbative analytical approximate solutions in intrinsically nonlinear systems

    NASA Astrophysics Data System (ADS)

    Kindall, Kevin Gaylynn

    The basis for obtaining analytical approximations in this dissertation is a new nonperturbative iterative approach that preserves the intrinsic nonlinearity of the system. The traditional method for approaching nonlinear equations has been the small amplitude approximation of classical perturbation theory. However, it is becoming increasingly evident that intrinsic nonlinearity or persistence of the interaction is a primary feature of the solutions for the nonlinear equations that have been solved. Although perturbation theory may be useful in certain physical domains, it is a domain which excludes the effects of the persistent interaction, since perturbation theory nullifies any intrinsically nonlinear property. The method of solution used here proceeds by analogy to the well-known result that second order, linear ordinary differential equations can be transformed to a Riccati equation by a change in dependent variable. An analogous transformation for nonlinear partial differential equations leads to a set of integro- differential equations for which the basic structure is Riccati. Approximations are introduced in the integral part of the integro-differential equation which allow for systematic iteration while making no expansion in powers of the coupling constant. Two sets of differential equations are examined: the Maxwell-Bloch set and the Rossler set. The importance of the former lies in its importance to the phenomenon of optical bistability. The latter represents the minimal set necessary to display chaos. In each case, their intrinsic nonlinearity is demonstrated, and nonperturbative approximate solutions are constructed.

  5. Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations.

    PubMed

    Zhuang, Yu; Siebert, Matthew R; Hase, William L; Kay, Kenneth G; Ceotto, Michele

    2013-01-08

    Direct dynamics simulations are a very useful and general approach for studying the atomistic properties of complex chemical systems, since an electronic structure theory representation of a system's potential energy surface is possible without the need for fitting an analytic potential energy function. In this paper, recently introduced compact finite difference (CFD) schemes for approximating the Hessian [J. Chem. Phys.2010, 133, 074101] are tested by employing the monodromy matrix equations of motion. Several systems, including carbon dioxide and benzene, are simulated, using both analytic potential energy surfaces and on-the-fly direct dynamics. The results show, depending on the molecular system, that electronic structure theory Hessian direct dynamics can be accelerated up to 2 orders of magnitude. The CFD approximation is found to be robust enough to deal with chaotic motion, concomitant with floppy and stiff mode dynamics, Fermi resonances, and other kinds of molecular couplings. Finally, the CFD approximations allow parametrical tuning of different CFD parameters to attain the best possible accuracy for different molecular systems. Thus, a direct dynamics simulation requiring the Hessian at every integration step may be replaced with an approximate Hessian updating by tuning the appropriate accuracy.

  6. Excess energy and decoherence factor of a qubit coupled to a one-dimensional periodically driven spin chain

    NASA Astrophysics Data System (ADS)

    Nag, Tanay

    2016-06-01

    We take a central spin model (CSM), consisting of a one-dimensional environmental Ising spin chain and a single qubit connected globally to all the spins of the environment, to study the excess energy (EE) of the environment and the logarithm of decoherence factor namely, generalized fidelity susceptibility per site (GFSS), associated with the qubit under a periodic driving of the transverse field term of environment across its critical point using the Floquet theory. The coupling to the qubit, prepared in a pure state, with the transverse field of the spin chain yields two sets of EE corresponding to the two species of Floquet operators. In the limit of weak coupling, we derive an approximated expression of GFSS after an infinite number of driving period which can successfully estimate the low- and intermediate-frequency behavior of GFSS obtained numerically with a large number of time periods. Our main focus is to analytically investigate the effect of system-environment coupling strength on the EEs and GFSS and relate the behavior of GFSS to EEs as a function of frequency by plausible analytical arguments. We explicitly show that the low-frequency beatinglike pattern of GFSS is an outcome of two frequencies, causing the oscillations in the two branches of EEs, that are dependent on the coupling strength. In the intermediate frequency regime, dip structure observed in GFSS can be justified by the resonance peaks of EEs at those coupling parameter-dependent frequencies; high-frequency saturation behavior of EEs and GFSS are controlled by the same static Hamiltonian and the associated saturation values are related to the coupling strength.

  7. 2 π production in the Giessen coupled-channels model

    NASA Astrophysics Data System (ADS)

    Shklyar, V.; Lenske, H.; Mosel, U.

    2016-04-01

    The coupled-channels Lagrangian approach underlying the Giessen model (GiM) is extended to describe the π N →π N ,2 π N scattering in the resonance energy region. As a feasibility study we investigate single- and double-pion production up to the second resonance region. The 2 π N production has been significantly improved by using the isobar approximation with σ N and π Δ (1232 ) in the intermediate state. The three-body unitarity is maintained up to an interference pattern between the isobar subchannels. The scattering amplitudes are obtained as a solution of the Bethe-Salpeter equation in the K -matrix approximation. As a first application we perform a partial-wave analysis of the π N →π N ,π0π0N reactions in the Roper resonance region. We obtain Rσ N(1440 ) =27-9+4% and Rπ Δ(1440 ) =12-3+5% for the σ N and π Δ (1232 ) decay branching ratios of N*(1440 ) , respectively. The extracted π N inelasticities and reaction amplitudes are consistent with the results from other groups.

  8. Spline approximations for nonlinear hereditary control systems

    NASA Technical Reports Server (NTRS)

    Daniel, P. L.

    1982-01-01

    A sline-based approximation scheme is discussed for optimal control problems governed by nonlinear nonautonomous delay differential equations. The approximating framework reduces the original control problem to a sequence of optimization problems governed by ordinary differential equations. Convergence proofs, which appeal directly to dissipative-type estimates for the underlying nonlinear operator, are given and numerical findings are summarized.

  9. Computing Functions by Approximating the Input

    ERIC Educational Resources Information Center

    Goldberg, Mayer

    2012-01-01

    In computing real-valued functions, it is ordinarily assumed that the input to the function is known, and it is the output that we need to approximate. In this work, we take the opposite approach: we show how to compute the values of some transcendental functions by approximating the input to these functions, and obtaining exact answers for their…

  10. Approximate methods for equations of incompressible fluid

    NASA Astrophysics Data System (ADS)

    Galkin, V. A.; Dubovik, A. O.; Epifanov, A. A.

    2017-02-01

    Approximate methods on the basis of sequential approximations in the theory of functional solutions to systems of conservation laws is considered, including the model of dynamics of incompressible fluid. Test calculations are performed, and a comparison with exact solutions is carried out.

  11. Quirks of Stirling's Approximation

    ERIC Educational Resources Information Center

    Macrae, Roderick M.; Allgeier, Benjamin M.

    2013-01-01

    Stirling's approximation to ln "n"! is typically introduced to physical chemistry students as a step in the derivation of the statistical expression for the entropy. However, naive application of this approximation leads to incorrect conclusions. In this article, the problem is first illustrated using a familiar "toy…

  12. Inversion and approximation of Laplace transforms

    NASA Technical Reports Server (NTRS)

    Lear, W. M.

    1980-01-01

    A method of inverting Laplace transforms by using a set of orthonormal functions is reported. As a byproduct of the inversion, approximation of complicated Laplace transforms by a transform with a series of simple poles along the left half plane real axis is shown. The inversion and approximation process is simple enough to be put on a programmable hand calculator.

  13. An approximation for inverse Laplace transforms

    NASA Technical Reports Server (NTRS)

    Lear, W. M.

    1981-01-01

    Programmable calculator runs simple finite-series approximation for Laplace transform inversions. Utilizing family of orthonormal functions, approximation is used for wide range of transforms, including those encountered in feedback control problems. Method works well as long as F(t) decays to zero as it approaches infinity and so is appliable to most physical systems.

  14. Oligoadenylation of 3′ decay intermediates promotes cytoplasmic mRNA degradation in Drosophila cells

    PubMed Central

    Harnisch, Christiane; Cuzic-Feltens, Simona; Dohm, Juliane C.; Götze, Michael; Himmelbauer, Heinz; Wahle, Elmar

    2016-01-01

    Post-transcriptional 3′ end addition of nucleotides is important in a variety of RNA decay pathways. We have examined the 3′ end addition of nucleotides during the decay of the Hsp70 mRNA and a corresponding reporter RNA in Drosophila S2 cells by conventional sequencing of cDNAs obtained after mRNA circularization and by deep sequencing of dedicated libraries enriched for 3′ decay intermediates along the length of the mRNA. Approximately 5%–10% of 3′ decay intermediates carried nonencoded oligo(A) tails with a mean length of 2–3 nucleotides. RNAi experiments showed that the oligoadenylated RNA fragments were intermediates of exosomal decay and the noncanonical poly(A) polymerase Trf4-1 was mainly responsible for A addition. A hot spot of A addition corresponded to an intermediate of 3′ decay that accumulated upon inhibition of decapping, and knockdown of Trf4-1 increased the abundance of this intermediate, suggesting that oligoadenylation facilitates 3′ decay. Oligoadenylated 3′ decay intermediates were found in the cytoplasmic fraction in association with ribosomes, and fluorescence microscopy revealed a cytoplasmic localization of Trf4-1. Thus, oligoadenylation enhances exosomal mRNA degradation in the cytoplasm. PMID:26786835

  15. Approximate error conjugation gradient minimization methods

    DOEpatents

    Kallman, Jeffrey S

    2013-05-21

    In one embodiment, a method includes selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, calculating an approximate error using the subset of rays, and calculating a minimum in a conjugate gradient direction based on the approximate error. In another embodiment, a system includes a processor for executing logic, logic for selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, logic for calculating an approximate error using the subset of rays, and logic for calculating a minimum in a conjugate gradient direction based on the approximate error. In other embodiments, computer program products, methods, and systems are described capable of using approximate error in constrained conjugate gradient minimization problems.

  16. Approximating maximum clique with a Hopfield network.

    PubMed

    Jagota, A

    1995-01-01

    In a graph, a clique is a set of vertices such that every pair is connected by an edge. MAX-CLIQUE is the optimization problem of finding the largest clique in a given graph and is NP-hard, even to approximate well. Several real-world and theory problems can be modeled as MAX-CLIQUE. In this paper, we efficiently approximate MAX-CLIQUE in a special case of the Hopfield network whose stable states are maximal cliques. We present several energy-descent optimizing dynamics; both discrete (deterministic and stochastic) and continuous. One of these emulates, as special cases, two well-known greedy algorithms for approximating MAX-CLIQUE. We report on detailed empirical comparisons on random graphs and on harder ones. Mean-field annealing, an efficient approximation to simulated annealing, and a stochastic dynamics are the narrow but clear winners. All dynamics approximate much better than one which emulates a "naive" greedy heuristic.

  17. Sonolytic degradation of dimethoate: kinetics, mechanisms and toxic intermediates controlling.

    PubMed

    Yao, Juan-Juan; Hoffmann, Michael R; Gao, Nai-Yun; Zhang, Zhi; Li, Lei

    2011-11-15

    The sonolytic degradation of aqueous solutions of dimethoate, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl]dithiophosphate, was examined. Optimal degradation rates were obtained at 619 kHz for continuous sonolysis and 406 kHz for pulse sonolysis. The primary pathways for degradation include hydroxyl radical oxidation, hydrolysis and pyrolysis on collapsing cavitation bubble interfaces. Reaction mechanisms coupled with the corresponding kinetic models are proposed to reproduce the observed concentration versus time profiles for dimethoate, omethoate and N-(methyl) mercaptoacetamide during sonolysis. The oxidation and hydrolysis of dimethoate and omethoate occurred at the water-bubble interface was the rate-determining step for sonolytic overall degradation of dimethoate. More than 90% toxicity of dimethoate was reduced within 45 min ultrasonic irradiation. Ferrous ion at micro molar level can significantly enhance the sonolytic degradation of dimethoate and effectively reduce the yields of toxic intermediate omethoate.

  18. Symmetry-protected intermediate trivial phases in quantum spin chains

    NASA Astrophysics Data System (ADS)

    Kshetrimayum, Augustine; Tu, Hong-Hao; Orús, Román

    2016-06-01

    Symmetry-protected trivial (SPt) phases of matter are the product-state analog of symmetry-protected topological (SPT) phases. This means, SPt phases can be adiabatically connected to a product state by some path that preserves the protecting symmetry. Moreover, SPt and SPT phases can be adiabatically connected to each other when interaction terms that break the symmetries protecting the SPT order are added in the Hamiltonian. It is also known that spin-1 SPT phases in quantum spin chains can emerge as effective intermediate phases of spin-2 Hamiltonians. In this paper we show that a similar scenario is also valid for SPt phases. More precisely, we show that for a given spin-2 quantum chain, effective intermediate spin-1 SPt phases emerge in some regions of the phase diagram, these also being adiabatically connected to nontrivial intermediate SPT phases. We characterize the phase diagram of our model by studying quantities such as the entanglement entropy, symmetry-related order parameters, and 1-site fidelities. Our numerical analysis uses matrix product states and the infinite time evolving block decimation method to approximate ground states of the system in the thermodynamic limit. Moreover, we provide a field theory description of the possible quantum phase transitions between the SPt phases. Together with the numerical results, such a description shows that the transitions may be described by conformal field theories with central charge c =1 . Our results are in agreement with, and further generalize, those of Y. Fuji, F. Pollmann, and M. Oshikawa [Phys. Rev. Lett. 114, 177204 (2015), 10.1103/PhysRevLett.114.177204].

  19. Structures of the Ribosome in Intermediate States of Ratcheting

    SciTech Connect

    Zhang, Wen; Dunkle, Jack A.; Cate, Jamie H.D.

    2009-10-21

    Protein biosynthesis on the ribosome requires repeated cycles of ratcheting, which couples rotation of the two ribosomal subunits with respect to each other, and swiveling of the head domain of the small subunit. However, the molecular basis for how the two ribosomal subunits rearrange contacts with each other during ratcheting while remaining stably associated is not known. Here, we describe x-ray crystal structures of the intact Escherichia coli ribosome, either in the apo-form (3.5 angstrom resolution) or with one (4.0 angstrom resolution) or two (4.0 angstrom resolution) anticodon stem-loop tRNA mimics bound, that reveal intermediate states of intersubunit rotation. In the structures, the interface between the small and large ribosomal subunits rearranges in discrete steps along the ratcheting pathway. Positioning of the head domain of the small subunit is controlled by interactions with the large subunit and with the tRNA bound in the peptidyl-tRNA site. The intermediates observed here provide insight into how tRNAs move into the hybrid state of binding that precedes the final steps of mRNA and tRNA translocation.

  20. Evidence for the formation of a covalent thiosulfinate intermediate with peroxiredoxin in the catalytic mechanism of sulfiredoxin.

    PubMed

    Roussel, Xavier; Béchade, Guillaume; Kriznik, Alexandre; Van Dorsselaer, Alain; Sanglier-Cianferani, Sarah; Branlant, Guy; Rahuel-Clermont, Sophie

    2008-08-15

    The typical 2-Cys peroxiredoxins are thiol-peroxidases involved in the physiology of hydrogen peroxide not only as a toxic but also as a signaling molecule. Coordination of these functions depends on the sulfinylation of the catalytic Cys, a modification reversed by ATP-dependent sulfiredoxin, which specifically reduces the sulfinic acid group of overoxidized 2-Cys peroxiredoxins into a sulfenic acid. Sulfiredoxin was originally proposed to operate by covalent catalysis, with formation of a peroxiredoxin-sulfiredoxin intermediate linked by a thiosulfinate bond between the catalytic Cys of both partners, a hypothesis rejected by a study of the human enzyme. To settle the argument, we investigated the catalytic mechanism of Saccharomyces cerevisiae sulfiredoxin, by the characterization of the nature and kinetics of formation of the protein species formed between sulfiredoxin and its substrate in the presence of ATP, using mutants of the non-essential Cys residues of both proteins. We observed the formation of a dithiothreitol-reducible peroxiredoxin-sulfiredoxin species using SDS-PAGE and Western blot analysis, and its mass was shown to correspond to a thiosulfinate complex by high resolution mass spectrometry coupled to liquid chromatography. We next measured indirectly and directly a rate constant of formation of the thiosulfinate species of approximately 2 min(-1), for both wild-type and mutant sulfiredoxins, at least equal to the steady-state rate constant of the reaction, with a stoichiometry of 1:1 relative to peroxiredoxin. Taken altogether, our results strongly argue in favor of the formation of a covalent thiosulfinate peroxiredoxin-sulfiredoxin species as an intermediate on the catalytic pathway.

  1. Intermediate load-center photovoltaic application experiments

    SciTech Connect

    Burgess, E. L.

    1980-01-01

    A total of nine intermediate load-center photovoltaic systems were carried into the construction phase this year. These nine systems range in size from 20 to 225 kW/sub p/ electrical output and total almost 1 MW/sub p/. They are being installed in a diverse set of applications and locations and represent the bulk of the photovoltaic initial system evaluation experiments (ISEE) for the intermediate load-center sector. Each of these experiments are briefly described and the status of the construction phase is given for each project.

  2. Photon ratchet intermediate band solar cells

    NASA Astrophysics Data System (ADS)

    Yoshida, M.; Ekins-Daukes, N. J.; Farrell, D. J.; Phillips, C. C.

    2012-06-01

    In this paper, we propose an innovative concept for solar power conversion—the "photon ratchet" intermediate band solar cell (IBSC)—which may increase the photovoltaic energy conversion efficiency of IBSCs by increasing the lifetime of charge carriers in the intermediate state. The limiting efficiency calculation for this concept shows that the efficiency can be increased by introducing a fast thermal transition of carriers into a non-emissive state. At 1 sun, the introduction of a "ratchet band" results in an increase of efficiency from 46.8% to 48.5%, due to suppression of entropy generation.

  3. Intermediate-energy nuclear chemistry workshop

    SciTech Connect

    Butler, G.W.; Giesler, G.C.; Liu, L.C.; Dropesky, B.J.; Knight, J.D.; Lucero, F.; Orth, C.J.

    1981-05-01

    This report contains the proceedings of the LAMPF Intermediate-Energy Nuclear Chemistry Workshop held in Los Alamos, New Mexico, June 23-27, 1980. The first two days of the Workshop were devoted to invited review talks highlighting current experimental and theoretical research activities in intermediate-energy nuclear chemistry and physics. Working panels representing major topic areas carried out indepth appraisals of present research and formulated recommendations for future research directions. The major topic areas were Pion-Nucleus Reactions, Nucleon-Nucleus Reactions and Nuclei Far from Stability, Mesonic Atoms, Exotic Interactions, New Theoretical Approaches, and New Experimental Techniques and New Nuclear Chemistry Facilities.

  4. Characterization of Intermediate-Depth Earthquakes Beneath Cauca, Colombia

    NASA Astrophysics Data System (ADS)

    Warren, L. M.; Prieto, G.

    2011-12-01

    The occurrence of earthquakes deeper than ~50 km depth is unexpected because of the high pressures and temperatures. Different mechanisms, such as dehydration embrittlement, runaway shear instabilities, and phase transformations, have been invoked to explain their occurrence. We investigate a concentration of intermediate-depth earthquakes beneath Cauca, Colombia (~4° N). From 50-250 km depth, this region averages ~50 earthquakes per year with magnitude M≥2. The largest earthquakes include a pair of magnitude M>6 earthquakes in 1997. Their fault planes, which were identified by analyzing the directivity of the ruptures, are fairly steep and strike approximately perpendicular to the trench. This orientation contrasts with the predominant subhorizontal trench-parallel faults seen in other subduction zones. To further investigate fault structures and the distribution of seismicity beneath Cauca, we relocate earthquakes using double-difference methods with both catalog picks and relative arrival times measured from waveform similarity. We use seismic data from the Colombian seismic network from 1993 to the present. Based on catalog P and S wave picks, our preliminary results show that the earthquakes, whose depths generally increase to the east, appear to define the position of the Nazca subducting slab. In addition, there are several fingers of seismicity extending up from the general plane of slab seismicity. Refined earthquake locations will allow us to place additional constraints on the mechanism of intermediate-depth earthquakes and, in particular, to investigate the role of pre-existing or reactivated structures in their generation.

  5. On Estimating the Total Number of Intermediate Mass Black Holes

    NASA Astrophysics Data System (ADS)

    Caputo, Daniel P.; de Vries, Nathan; Patruno, Alessandro; Portegies Zwart, Simon

    2017-01-01

    Black holes have been detected with masses less than 102 and greater than 105 M⊙, but black holes with masses in the intermediate range are conspicuously absent. However, recent estimates of the mass of HLX-1, currently the strongest intermediate mass black hole (IMBH) candidate, suggest an approximate mass of 104 M⊙, and recent estimates of the mass of M82 X-1 suggest a mass of 4 × 102, placing them within the missing black hole range. This raises the question of whether these are unique objects or if many more of these objects should be expected. We estimate the number of HLX-1 like IMBHs expected within the distance of 100 Mpc to be within an order of ≈106, or ≈102 IMBHs within a galaxy, and about two orders of magnitude more when considering less massive IMBHs using M82 X-1 as a prototype. In the process of estimating this value we determine the form of the mass function within the sphere of influence of a newly formed IMBH to be a power law with a slope of -1.83. Furthermore, we find we are only able to fit both the period and luminosity of HLX-1 with a stellar companion with a mass between ≈10 - 11 M⊙, a result which is fairly robust to the mass of the IMBH between 103 and 105 M⊙.

  6. Critical validity assessment of theoretical models: charge-exchange at intermediate and high energies

    NASA Astrophysics Data System (ADS)

    Belkić, Dževad

    1999-06-01

    Exact comprehensive computations are carried out by means of four leading second-order approximations yielding differential cross sections dQ/ dΩ for the basic charge exchange process H ++H(1s)→H(1s)+H + at intermediate and high energies. The obtained extensive set of results is thoroughly tested against all the existing experimental data with the purpose of critically assessing the validity of the boundary corrected second-Born (CB2), continuum-distorted wave (CDW), impulse approximation (IA) and the reformulated impulse approximation (RIA). The conclusion which emerges from this comparative study clearly indicates that the RIA agrees most favorably with the measurements available over a large energy range 25 keV-5 MeV. Such a finding reaffirms the few-particle quantum scattering theory which imposes several strict conditions on adequate second-order methods. These requirements satisfied by the RIA are: (i) normalisations of all the scattering wave functions, (ii) correct boundary conditions in both entrance and exit channels, (iii) introduction of a mathematically justified two-center continuum state for the sum of an attractive and a repulsive Coulomb potential with the same interaction strength, (iv) inclusion of the multiple scattering effects neglected in the IA, (v) a proper description of the Thomas double scattering in good agreement with the experiments and without any unobserved peak splittings. Nevertheless, the performed comparative analysis of the above four approximations indicates that none of the methods is free from some basic shortcomings. Despite its success, the RIA remains essentially a high-energy model like the other three methods under study. More importantly, their perturbative character leaves virtually no room for further systematic improvements, since the neglected higher-order terms are prohibitively tedious for practical purposes and have never been computed exactly. To bridge this gap, we presently introduce the variational Pad

  7. Entrainment in coupled salt-water oscillators

    NASA Astrophysics Data System (ADS)

    Miyakawa, Kenji; Yamada, Kazuhiko

    1999-03-01

    The properties of coupling between two salt-water oscillators were studied. Two salt-water oscillators were coupled through the window of the partition wall. With an increase of the area of the window, the quasi-periodic mode, the in-phase mode, the bistable mode, and the out-of-phase mode appeared successively. A phase diagram of coupling was obtained in the plane of the area of the window and the diameter of the orifice of the cup. Furthermore, the effect of viscosity on coupling behaviors was investigated. In the boundary region between quasi-periodic coupling and in-phase coupling, the mode coupled with the phase difference of approximately π/4 was found. The experimental results were reproduced by the numerical simulation using coupled non-linear differential equations.

  8. APPROXIMATING LIGHT RAYS IN THE SCHWARZSCHILD FIELD

    SciTech Connect

    Semerák, O.

    2015-02-10

    A short formula is suggested that approximates photon trajectories in the Schwarzschild field better than other simple prescriptions from the literature. We compare it with various ''low-order competitors'', namely, with those following from exact formulas for small M, with one of the results based on pseudo-Newtonian potentials, with a suitably adjusted hyperbola, and with the effective and often employed approximation by Beloborodov. Our main concern is the shape of the photon trajectories at finite radii, yet asymptotic behavior is also discussed, important for lensing. An example is attached indicating that the newly suggested approximation is usable—and very accurate—for practically solving the ray-deflection exercise.

  9. Alternative approximation concepts for space frame synthesis

    NASA Technical Reports Server (NTRS)

    Lust, R. V.; Schmit, L. A.

    1985-01-01

    A method for space frame synthesis based on the application of a full gamut of approximation concepts is presented. It is found that with the thoughtful selection of design space, objective function approximation, constraint approximation and mathematical programming problem formulation options it is possible to obtain near minimum mass designs for a significant class of space frame structural systems while requiring fewer than 10 structural analyses. Example problems are presented which demonstrate the effectiveness of the method for frame structures subjected to multiple static loading conditions with limits on structural stiffness and strength.

  10. Information geometry of mean-field approximation.

    PubMed

    Tanaka, T

    2000-08-01

    I present a general theory of mean-field approximation based on information geometry and applicable not only to Boltzmann machines but also to wider classes of statistical models. Using perturbation expansion of the Kullback divergence (or Plefka expansion in statistical physics), a formulation of mean-field approximation of general orders is derived. It includes in a natural way the "naive" mean-field approximation and is consistent with the Thouless-Anderson-Palmer (TAP) approach and the linear response theorem in statistical physics.

  11. Matrix isolation study of the early intermediates in the ozonolysis of cyclopentene and cyclopentadiene: observation of two Criegee intermediates.

    PubMed

    Hoops, Michael D; Ault, Bruce S

    2009-03-04

    Matrix isolation studies, combined with infrared spectroscopy, of the twin jet codeposition of ozone into matrices containing either cyclopentadiene or cyclopentene have led to the first observation of several early intermediates in these ozonolysis reactions. Specifically, evidence is presented for the formation, identification, and characterization of the long sought-after Criegee intermediate for each system, as well as the primary and secondary ozonides. These were observed after initial twin jet deposition and grew approximately 300% upon annealing to 35 K. Extensive isotopic labeling ((2)H, (18)O and mixtures) experiments provided important supporting data. Detailed theoretical calculations at the B3LYP/6-311++G(d,2p) and B3LYP/6-311++G(3df, 3pd) levels were carried out as well to augment the experimental work. Merged jet (flow reactor) experiments followed by cryogenic trapping in solid argon led to the formation of "late" stable oxidation products of cyclopentadiene and cyclopentene. In contrast, no thermal reaction between ozone and cyclopentane was observed. Photochemical reactions of ozone with all three organic substrates were studied as well.

  12. NTTC Course 215: Intermediate Water Examination.

    ERIC Educational Resources Information Center

    Department of the Navy, Washington, DC.

    This publication is the examination booklet used for a home study course in water treatment. This course is the intermediate part of a series produced by the Department of the Navy. This publication is designed to be used in conjunction with a textbook. Each of the two examinations contained in this document are referenced to a section of the…

  13. Changes to the Intermediate Accounting Course Sequence

    ERIC Educational Resources Information Center

    Davidson, Lesley H.; Francisco, William H.

    2009-01-01

    There is an ever-growing amount of information that must be covered in Intermediate Accounting courses. Due to recent accounting standards and the implementation of IFRS this trend is likely to continue. This report incorporates the results of a recent survey to examine the trend of spending more course time to cover this additional material.…

  14. Intermediate filaments: a role in epithelial polarity

    PubMed Central

    Oriolo, Andrea S.; Wald, Flavia A.; Ramsauer, Victoria P.; Salas, Pedro J.I.

    2007-01-01

    Intermediate filaments have long been considered mechanical components of the cell that provide resistance to deformation stress. Practical experimental problems, including insolubility, lack of good pharmacological antagonists, and the paucity of powerful genetic models, have handicapped the research of other functions. In single-layered epithelial cells, keratin intermediate filaments are cortical, either apically polarized or apico-lateral. This review analyzes phenotypes of genetic manipulations of simple epithelial cell keratins in mice and C. elegans that strongly suggest a role of keratins in apico-basal polarization and membrane traffic. Published evidence that intermediate filaments can act as scaffolds for proteins involved in membrane traffic and signaling is also discussed. Such a scaffolding function would generate a highly polarized compartment within the cytoplasm of simple epithelial cells. While in most cases mechanistic explanations for the keratin-null or overexpression phenotypes are still missing, it is hoped investigators will be encouraged to study these as yet poorly understood functions of intermediate filaments. PMID:17425955

  15. Membrane Fission: Model for Intermediate Structures

    PubMed Central

    Kozlovsky, Yonathan; Kozlov, Michael M.

    2003-01-01

    Membrane budding-fission is a fundamental process generating intracellular carriers of proteins. Earlier works were focused only on formation of coated buds connected to the initial membrane by narrow membrane necks. We present the theoretical analysis of the whole pathway of budding-fission, including the crucial stage where the membrane neck undergoes fission and the carrier separates from the donor membrane. We consider two successive intermediates of the reaction: 1), a constricted membrane neck coming out of aperture of the assembling protein coat, and 2), hemifission intermediate resulting from self-fusion of the inner monolayer of the neck, while its outer monolayer remains continuous. Transformation of the constricted neck into the hemifission intermediate is driven by the membrane stress produced in the neck by the protein coat. Although apparently similar to hemifusion, the fission is predicted to have an opposite dependence on the monolayer spontaneous curvature. Analysis of the further stages of the process demonstrates that in all practically important cases the hemifission intermediate decays spontaneously into two separate membranes, thereby completing the fission process. We formulate the “job description” for fission proteins by calculating the energy they have to deliver and the radii of the protein coat aperture which have to be reached to drive the fission process. PMID:12829467

  16. Intermediate Tamil: A Self-Instructional Method.

    ERIC Educational Resources Information Center

    Schiffman, Harold

    This self-instructional method for learning an intermediate level of Tamil is designed to follow an elementary level such as "Conversational Tamil." The material in this text concentrates on grammatical constructions not covered in that elementary text, particularly negatives of all kinds; in addition, this text uses the same transcription and the…

  17. A Concurrent Support Course for Intermediate Algebra

    ERIC Educational Resources Information Center

    Cooper, Cameron I.

    2011-01-01

    This article summarizes the creation and implementation of a concurrent support class for TRS 92--Intermediate Algebra, a developmental mathematics course at Fort Lewis College in Durango, Colorado. The concurrent course outlined in this article demonstrates a statistically significant increase in student success rates since its inception.…

  18. What Should be Taught in Intermediate Macroeconomics?

    ERIC Educational Resources Information Center

    de Araujo, Pedro; O'Sullivan, Roisin; Simpson, Nicole B.

    2013-01-01

    A lack of consensus remains on what should form the theoretical core of the undergraduate intermediate macroeconomic course. In determining how to deal with the Keynesian/classical divide, instructors must decide whether to follow the modern approach of building macroeconomic relationships from micro foundations, or to use the traditional approach…

  19. Predicting Student Success in Intermediate Accounting I.

    ERIC Educational Resources Information Center

    Morgan, Robert G.; And Others

    1985-01-01

    A study was conducted to find some quantitative predictors of student success in Intermediate Accounting I that an advisor can use as an aid in student counseling. The AICPA Level I Form C test and the average grade in principles courses proved to be reasonable predictors of success. (CT)

  20. Fostering teamwork in an intermediate care unit.

    PubMed

    Spence, Heather; Cappleman, Julia

    2011-06-01

    The government has emphasised that, to deliver high quality, integrated care, staff must work across organisational boundaries using a team approach so that everyone works towards the same goals. This article describes how one NHS-managed intermediate care unit has integrated care staff employed by the independent sector.

  1. Using Drosophila for Studies of Intermediate Filaments.

    PubMed

    Bohnekamp, Jens; Cryderman, Diane E; Thiemann, Dylan A; Magin, Thomas M; Wallrath, Lori L

    2016-01-01

    Drosophila melanogaster is a useful organism for determining protein function and modeling human disease. Drosophila offers a rapid generation time and an abundance of genomic resources and genetic tools. Conservation in protein structure, signaling pathways, and developmental processes make studies performed in Drosophila relevant to other species, including humans. Drosophila models have been generated for neurodegenerative diseases, muscular dystrophy, cancer, and many other disorders. Recently, intermediate filament protein diseases have been modeled in Drosophila. These models have revealed novel mechanisms of pathology, illuminated potential new routes of therapy, and make whole organism compound screens feasible. The goal of this chapter is to outline steps to study intermediate filament function and model intermediate filament-associated diseases in Drosophila. The steps are general and can be applied to study the function of almost any protein. The protocols outlined here are for both the novice and experienced Drosophila researcher, allowing the rich developmental and cell biology that Drosophila offers to be applied to studies of intermediate filaments.

  2. Giano Intermediate School: The Parent Factor

    ERIC Educational Resources Information Center

    Rourke, James; Hartzman, Marlene

    2009-01-01

    On a Wednesday morning at Giano Intermediate School in West Covina, California, 25 mothers and fathers sit in rapt attention, many taking notes, as a school counselor outlines the morning's Parent Chat. The session is devoted to exploring how well the parents know their children. Parents complete a questionnaire that asks them to answer such…

  3. Intermediate Amharic Cultural Reader. Final Report.

    ERIC Educational Resources Information Center

    Leslau, Wolf

    This reader is intended to provide material for the intermediate-level student of Amharic, as well as to introduce the student to the cultural and social life of Ethiopia. The 39 texts were each prepared by a different student at Haile Selassie I University, thus providing the reader with a variety of language styles. The Amharic texts are…

  4. Teaching Vocabulary and Morphology in Intermediate Grades

    ERIC Educational Resources Information Center

    Palumbo, Anthony; Kramer-Vida, Louisa; Hunt, Carolyn V.

    2015-01-01

    Direct vocabulary instruction of Tier 2 and Tier 3 words in intermediate-grade curricula is an important tool of literacy instruction because English is a language grafted from many roots and has not developed a one-to-one phoneme-grapheme correspondence. In addition to knowing graphemes and phonemes, students must formally learn words that cross…

  5. Bridge: Intelligent Tutoring with Intermediate Representations

    DTIC Science & Technology

    1988-05-01

    Research and Development Center and Psychology Department University of Pittsburgh Pittsburgh, PA. 15260 The Artificial Intelligence and Psychology...problem never introduces more than one unfamiliar plan. Inteligent Tutoring With Intermediate Representations - Bonar and Cunniigbam 4 You must have a... Inteligent Tutoring With ntermediate Representations - Bonar and Cunningham 7 The requirements are specified at four differcnt levels, corresponding to

  6. Korean Intermediate Course. Selected Newspaper Articles.

    ERIC Educational Resources Information Center

    Defense Language Inst., Washington, DC.

    The purpose of this material is to provide reading matter for the last phase of the Defense Language Institute's extended and intermediate courses in Korean. (See ED 024 943 for the Korean Basic Course, Lesson Units 1-112.) The content of this volume is current, introduces important vocabulary not encountered elsewhere in the courses, and calls…

  7. Phenomenological Magnetic Model in Tsai-Type Approximants

    NASA Astrophysics Data System (ADS)

    Sugimoto, Takanori; Tohyama, Takami; Hiroto, Takanobu; Tamura, Ryuji

    Recent neutron diffraction study has reported a curious ferromagnetism in Tsai-type approximants Au-Si-RE (RE=Tb,Dy,Ho), which have the same local structure as quasi-crystals with a translational symmetry simultaneously. In these materials, magnetic moments of rare-earth atoms have a single-ion anisotropy determined locally via spin-orbit coupling around crystal fields satisfying a distorted icosahedral crystal structure. We phenomenologically propose a possible magnetic model reproducing the magnetic structure and the thermodynamical quantities. The corresponding energies of the single-ion anisotropy and RKKY exchange couplings are also estimated by comparing magnetization curves and susceptibility of our model and experiments. Moreover, simulated annealing calculations with the energies in our model coincide with the strange ferromagnetism. In conclusion, a distortion of icosahedral cluster in body-centered cubic structure plays a key role to emerge the peculiar magnetic structure. Our magnetic model does not only explain magnetic behaviors in quasi-crystal approximants, but also can approach to a coexistence of a long-ranged order and a quasi-periodicity.

  8. Kinetic mixing at strong coupling

    NASA Astrophysics Data System (ADS)

    Del Zotto, Michele; Heckman, Jonathan J.; Kumar, Piyush; Malekian, Arada; Wecht, Brian

    2017-01-01

    A common feature of many string-motivated particle physics models is additional strongly coupled U (1 )'s. In such sectors, electric and magnetic states have comparable mass, and integrating out modes also charged under U (1 ) hypercharge generically yields C P preserving electric kinetic mixing and C P violating magnetic kinetic mixing terms. Even though these extra sectors are strongly coupled, we show that in the limit where the extra sector has approximate N =2 supersymmetry, we can use formal methods from Seiberg-Witten theory to compute these couplings. We also calculate various quantities of phenomenological interest such as the cross section for scattering between visible sector states and heavy extra sector states as well as the effects of supersymmetry breaking induced from coupling to the minimal supersymmetric Standard Model.

  9. 49 CFR 568.5 - Requirements for intermediate manufacturers.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 49 Transportation 6 2010-10-01 2010-10-01 false Requirements for intermediate manufacturers. 568.5...-ALL INCOMPLETE, INTERMEDIATE AND FINAL-STAGE MANUFACTURERS OF VEHICLES MANUFACTURED IN TWO OR MORE STAGES § 568.5 Requirements for intermediate manufacturers. Each intermediate manufacturer of a...

  10. A Survey of Techniques for Approximate Computing

    DOE PAGES

    Mittal, Sparsh

    2016-03-18

    Approximate computing trades off computation quality with the effort expended and as rising performance demands confront with plateauing resource budgets, approximate computing has become, not merely attractive, but even imperative. Here, we present a survey of techniques for approximate computing (AC). We discuss strategies for finding approximable program portions and monitoring output quality, techniques for using AC in different processing units (e.g., CPU, GPU and FPGA), processor components, memory technologies etc., and programming frameworks for AC. Moreover, we classify these techniques based on several key characteristics to emphasize their similarities and differences. Finally, the aim of this paper is tomore » provide insights to researchers into working of AC techniques and inspire more efforts in this area to make AC the mainstream computing approach in future systems.« less

  11. Approximate probability distributions of the master equation.

    PubMed

    Thomas, Philipp; Grima, Ramon

    2015-07-01

    Master equations are common descriptions of mesoscopic systems. Analytical solutions to these equations can rarely be obtained. We here derive an analytical approximation of the time-dependent probability distribution of the master equation using orthogonal polynomials. The solution is given in two alternative formulations: a series with continuous and a series with discrete support, both of which can be systematically truncated. While both approximations satisfy the system size expansion of the master equation, the continuous distribution approximations become increasingly negative and tend to oscillations with increasing truncation order. In contrast, the discrete approximations rapidly converge to the underlying non-Gaussian distributions. The theory is shown to lead to particularly simple analytical expressions for the probability distributions of molecule numbers in metabolic reactions and gene expression systems.

  12. AN APPROXIMATE EQUATION OF STATE OF SOLIDS.

    DTIC Science & Technology

    research. By generalizing experimental data and obtaining unified relations describing the thermodynamic properties of solids, and approximate equation of state is derived which can be applied to a wide class of materials. (Author)

  13. Approximation concepts for efficient structural synthesis

    NASA Technical Reports Server (NTRS)

    Schmit, L. A., Jr.; Miura, H.

    1976-01-01

    It is shown that efficient structural synthesis capabilities can be created by using approximation concepts to mesh finite element structural analysis methods with nonlinear mathematical programming techniques. The history of the application of mathematical programming techniques to structural design optimization problems is reviewed. Several rather general approximation concepts are described along with the technical foundations of the ACCESS 1 computer program, which implements several approximation concepts. A substantial collection of structural design problems involving truss and idealized wing structures is presented. It is concluded that since the basic ideas employed in creating the ACCESS 1 program are rather general, its successful development supports the contention that the introduction of approximation concepts will lead to the emergence of a new generation of practical and efficient, large scale, structural synthesis capabilities in which finite element analysis methods and mathematical programming algorithms will play a central role.

  14. Approximation methods in gravitational-radiation theory

    NASA Astrophysics Data System (ADS)

    Will, C. M.

    1986-02-01

    The observation of gravitational-radiation damping in the binary pulsar PSR 1913+16 and the ongoing experimental search for gravitational waves of extraterrestrial origin have made the theory of gravitational radiation an active branch of classical general relativity. In calculations of gravitational radiation, approximation methods play a crucial role. The author summarizes recent developments in two areas in which approximations are important: (1) the quadrupole approximation, which determines the energy flux and the radiation reaction forces in weak-field, slow-motion, source-within-the-near-zone systems such as the binary pulsar; and (2) the normal modes of oscillation of black holes, where the Wentzel-Kramers-Brillouin approximation gives accurate estimates of the complex frequencies of the modes.

  15. A Survey of Techniques for Approximate Computing

    SciTech Connect

    Mittal, Sparsh

    2016-03-18

    Approximate computing trades off computation quality with the effort expended and as rising performance demands confront with plateauing resource budgets, approximate computing has become, not merely attractive, but even imperative. Here, we present a survey of techniques for approximate computing (AC). We discuss strategies for finding approximable program portions and monitoring output quality, techniques for using AC in different processing units (e.g., CPU, GPU and FPGA), processor components, memory technologies etc., and programming frameworks for AC. Moreover, we classify these techniques based on several key characteristics to emphasize their similarities and differences. Finally, the aim of this paper is to provide insights to researchers into working of AC techniques and inspire more efforts in this area to make AC the mainstream computing approach in future systems.

  16. Approximate probability distributions of the master equation

    NASA Astrophysics Data System (ADS)

    Thomas, Philipp; Grima, Ramon

    2015-07-01

    Master equations are common descriptions of mesoscopic systems. Analytical solutions to these equations can rarely be obtained. We here derive an analytical approximation of the time-dependent probability distribution of the master equation using orthogonal polynomials. The solution is given in two alternative formulations: a series with continuous and a series with discrete support, both of which can be systematically truncated. While both approximations satisfy the system size expansion of the master equation, the continuous distribution approximations become increasingly negative and tend to oscillations with increasing truncation order. In contrast, the discrete approximations rapidly converge to the underlying non-Gaussian distributions. The theory is shown to lead to particularly simple analytical expressions for the probability distributions of molecule numbers in metabolic reactions and gene expression systems.

  17. Computational aspects of pseudospectral Laguerre approximations

    NASA Technical Reports Server (NTRS)

    Funaro, Daniele

    1989-01-01

    Pseudospectral approximations in unbounded domains by Laguerre polynomials lead to ill-conditioned algorithms. Introduced are a scaling function and appropriate numerical procedures in order to limit these unpleasant phenomena.

  18. Results of intermediate-scale hot isostatic press can experiments

    SciTech Connect

    Nelson, L.O.; Vinjamuri, K.

    1995-05-01

    Radioactive high-level waste (HLW) has been managed at the Idaho Chemical Processing Plant (ICPP) for a number of years. Since 1963, liquid HLW has been solidified into a granular solid (calcine). Presently, over 3,800 m{sup 3} of calcine is stored in partially-underground stainless steel bins. Four intermediate- scale HLW can tests (two 6-in OD {times} 12-in tall and two 4-in OD {times} 7-in tall) are described and compared to small-scale HIP can tests (1- to 3-in OD {times} 1- to 4.5-in tall). The intermediate-scale HIP cans were loaded with a 70/30 calcine/frit blend and HIPped at an off-site facility at 1050{degrees}C; and 20 ksi. The dimensions of two cans (4-in OD {times} 7-in tall) were monitored during the HIP cycle with eddy-current sensors. The sensor measurements indicated that can deformation occurs rapidly at 700{degrees}C; after which, there is little additional can shrinkage. HIP cans were subjected to a number of analyses including calculation of the overall packing efficiency (56 to 59%), measurement of glass-ceramic (3.0 to 3.2 g/cc), 14-day MCC-1 leach testing (total mass loss rates < 1 g/m{sup 2} day), and scanning electron microscopy (SEM). Based on these analyses, the glass-ceramic material produced in intermediate-scale cans is similar to material produced in small-scale cans. No major scale-up problems were indicated. Based on the packing efficiency observed in intermediate- and small-scale tests, the overall packing efficiency of production-scale (24-in OD {times} 36- to 190-in tall) cans would be approximately 64% for a pre-HIP right-circular cylinder geometry. An efficiency of 64% would represent a volume reduction factor of 2.5 over a candidate glass waste prepared at 33 wt% waste loading.

  19. The closure approximation in the hierarchy equations.

    NASA Technical Reports Server (NTRS)

    Adomian, G.

    1971-01-01

    The expectation of the solution process in a stochastic operator equation can be obtained from averaged equations only under very special circumstances. Conditions for validity are given and the significance and validity of the approximation in widely used hierarchy methods and the ?self-consistent field' approximation in nonequilibrium statistical mechanics are clarified. The error at any level of the hierarchy can be given and can be avoided by the use of the iterative method.

  20. Approximate String Matching with Reduced Alphabet

    NASA Astrophysics Data System (ADS)

    Salmela, Leena; Tarhio, Jorma

    We present a method to speed up approximate string matching by mapping the factual alphabet to a smaller alphabet. We apply the alphabet reduction scheme to a tuned version of the approximate Boyer-Moore algorithm utilizing the Four-Russians technique. Our experiments show that the alphabet reduction makes the algorithm faster. Especially in the k-mismatch case, the new variation is faster than earlier algorithms for English data with small values of k.

  1. Polynomial approximation of functions in Sobolev spaces

    NASA Technical Reports Server (NTRS)

    Dupont, T.; Scott, R.

    1980-01-01

    Constructive proofs and several generalizations of approximation results of J. H. Bramble and S. R. Hilbert are presented. Using an averaged Taylor series, we represent a function as a polynomial plus a remainder. The remainder can be manipulated in many ways to give different types of bounds. Approximation of functions in fractional order Sobolev spaces is treated as well as the usual integer order spaces and several nonstandard Sobolev-like spaces.

  2. Polynomial approximation of functions in Sobolev spaces

    SciTech Connect

    Dupont, T.; Scott, R.

    1980-04-01

    Constructive proofs and several generalizations of approximation results of J. H. Bramble and S. R. Hilbert are presented. Using an averaged Taylor series, we represent a function as a polynomical plus a remainder. The remainder can be manipulated in many ways to give different types of bounds. Approximation of functions in fractional order Sobolev spaces is treated as well as the usual integer order spaces and several nonstandard Sobolev-like spaces.

  3. Computing functions by approximating the input

    NASA Astrophysics Data System (ADS)

    Goldberg, Mayer

    2012-12-01

    In computing real-valued functions, it is ordinarily assumed that the input to the function is known, and it is the output that we need to approximate. In this work, we take the opposite approach: we show how to compute the values of some transcendental functions by approximating the input to these functions, and obtaining exact answers for their output. Our approach assumes only the most rudimentary knowledge of algebra and trigonometry, and makes no use of calculus.

  4. Tubular Coupling

    NASA Technical Reports Server (NTRS)

    Rosenbaum, Bernard J. (Inventor)

    2000-01-01

    A system for coupling a vascular overflow graft or cannula to a heart pump. A pump pipe outlet is provided with an external tapered surface which receives the end of a compressible connula. An annular compression ring with a tapered internal bore surface is arranged about the cannula with the tapered internal surface in a facing relationship to the external tapered surface. The angle of inclination of the tapered surfaces is converging such that the spacing between the tapered surfaces decreases from one end of the external tapered surface to the other end thereby providing a clamping action of the tapered surface on a cannula which increases as a function of the length of cannula segment between the tapered surfaces. The annular compression ring is disposed within a tubular locking nut which threadedly couples to the pump and provides a compression force for urging the annular ring onto the cannula between the tapered surfaces. The nut has a threaded connection to the pump body. The threaded coupling to the pump body provides a compression force for the annular ring. The annular ring has an annular enclosure space in which excess cannula material from the compression between the tapered surfaces to "bunch up" in the space and serve as an enlarged annular ring segment to assist holding the cannula in place. The clamped cannula provides a seamless joint connection to the pump pipe outlet where the clamping force is uniformly applied to the cannula because of self alignment of the tapered surfaces. The nut can be easily disconnected to replace the pump if necessary.

  5. An improved proximity force approximation for electrostatics

    SciTech Connect

    Fosco, Cesar D.; Lombardo, Fernando C.; Mazzitelli, Francisco D.

    2012-08-15

    A quite straightforward approximation for the electrostatic interaction between two perfectly conducting surfaces suggests itself when the distance between them is much smaller than the characteristic lengths associated with their shapes. Indeed, in the so called 'proximity force approximation' the electrostatic force is evaluated by first dividing each surface into a set of small flat patches, and then adding up the forces due two opposite pairs, the contributions of which are approximated as due to pairs of parallel planes. This approximation has been widely and successfully applied in different contexts, ranging from nuclear physics to Casimir effect calculations. We present here an improvement on this approximation, based on a derivative expansion for the electrostatic energy contained between the surfaces. The results obtained could be useful for discussing the geometric dependence of the electrostatic force, and also as a convenient benchmark for numerical analyses of the tip-sample electrostatic interaction in atomic force microscopes. - Highlights: Black-Right-Pointing-Pointer The proximity force approximation (PFA) has been widely used in different areas. Black-Right-Pointing-Pointer The PFA can be improved using a derivative expansion in the shape of the surfaces. Black-Right-Pointing-Pointer We use the improved PFA to compute electrostatic forces between conductors. Black-Right-Pointing-Pointer The results can be used as an analytic benchmark for numerical calculations in AFM. Black-Right-Pointing-Pointer Insight is provided for people who use the PFA to compute nuclear and Casimir forces.

  6. AmeriFlux US-Wi2 Intermediate red pine (IRP)

    SciTech Connect

    Chen, Jiquan

    2016-01-01

    This is the AmeriFlux version of the carbon flux data for the site US-Wi2 Intermediate red pine (IRP). Site Description - The Wisconsin Intermediate Red Pine site is located in the Washburn Ranger District of the northeastern section of Chequamegon National Forest. A member of the northern coniferous-deciduous biome, surveys from the mid-19th century indicate the region consisted of a mixed stand of red, white, and jack pines. After extensive timber harvesting, wildfires, and farming activity, the region turned into a fragmented mosaic of stands of various ages and composition. The intermediate red pine site is one of ten sites that collectively represent the successional stages of development in the predominant stand types of a physically homogeneous landscape. Thinned every 7 years until they reach 100 to 150 years of age, the red pine plantations of all ages occupy approximately 25% of the region.

  7. Legendre-Tau approximation for functional differential equations. Part 3: Eigenvalue approximations and uniform stability

    NASA Technical Reports Server (NTRS)

    Ito, K.

    1984-01-01

    The stability and convergence properties of the Legendre-tau approximation for hereditary differential systems are analyzed. A charactristic equation is derived for the eigenvalues of the resulting approximate system. As a result of this derivation the uniform exponential stability of the solution semigroup is preserved under approximation. It is the key to obtaining the convergence of approximate solutions of the algebraic Riccati equation in trace norm.

  8. Infinite order sudden approximation for rotational energy transfer in gaseous mixtures

    NASA Technical Reports Server (NTRS)

    Goldflam, R.; Kouri, D. J.; Green, S.

    1977-01-01

    Rotational energy transfer in gaseous mixtures is analyzed within the framework of the infinite order sudden (IOS) approximation, and a new derivation of the IOS from the coupled states Lippman-Schwinger equation is presented. This approach shows the relation between the IOS and coupled state T matrices. The general IOS effective cross section can be factored into a finite sum of 'spectroscopic coefficients' and 'dynamical coefficients'. The evaluation of these coefficients is considered. Pressure broadening for the systems HD-He, HCl-He, CO-He, HCl-Ar, and CO2-Ar is calculated, and results based on the IOS approximation are compared with coupled state results. The IOS approximation is found to be very accurate whenever the rotor spacings are small compared to the kinetic energy, provided closed channels do not play too great a role.

  9. Polarization control of intermediate state absorption in resonance-mediated multi-photon absorption process

    NASA Astrophysics Data System (ADS)

    Xu, Shuwu; Huang, Yunxia; Yao, Yunhua; Jia, Tianqing; Ding, Jingxin; Zhang, Shian; Sun, Zhenrong

    2015-07-01

    We theoretically and experimentally demonstrate the control of the intermediate state absorption in an (n + m) resonance-mediated multi-photon absorption process by the polarization-modulated femtosecond laser pulse. An analytical solution of the intermediate state absorption in a resonance-mediated multi-photon absorption process is obtained based on the time-dependent perturbation theory. Our theoretical results show that the control efficiency of the intermediate state absorption by the polarization modulation is independent of the laser intensity when the transition from the intermediate state to the final state is coupled by the single-photon absorption, but will be affected by the laser intensity when this transition is coupled by the non-resonant multi-photon absorption. These theoretical results are experimentally confirmed via a two-photon fluorescence control in (2 + 1) resonance-mediated three-photon absorption of Coumarin 480 dye and a single-photon fluorescence control in (1 + 2) resonance-mediated three-photon absorption of IR 125 dye.

  10. ASP: Automated symbolic computation of approximate symmetries of differential equations

    NASA Astrophysics Data System (ADS)

    Jefferson, G. F.; Carminati, J.

    2013-03-01

    A recent paper (Pakdemirli et al. (2004) [12]) compared three methods of determining approximate symmetries of differential equations. Two of these methods are well known and involve either a perturbation of the classical Lie symmetry generator of the differential system (Baikov, Gazizov and Ibragimov (1988) [7], Ibragimov (1996) [6]) or a perturbation of the dependent variable/s and subsequent determination of the classical Lie point symmetries of the resulting coupled system (Fushchych and Shtelen (1989) [11]), both up to a specified order in the perturbation parameter. The third method, proposed by Pakdemirli, Yürüsoy and Dolapçi (2004) [12], simplifies the calculations required by Fushchych and Shtelen's method through the assignment of arbitrary functions to the non-linear components prior to computing symmetries. All three methods have been implemented in the new MAPLE package ASP (Automated Symmetry Package) which is an add-on to the MAPLE symmetry package DESOLVII (Vu, Jefferson and Carminati (2012) [25]). To our knowledge, this is the first computer package to automate all three methods of determining approximate symmetries for differential systems. Extensions to the theory have also been suggested for the third method and which generalise the first method to systems of differential equations. Finally, a number of approximate symmetries and corresponding solutions are compared with results in the literature.

  11. Loop-to-loop coupling.

    SciTech Connect

    Warne, Larry Kevin; Lucero, Larry Martin; Langston, William L.; Salazar, Robert Austin; Coleman, Phillip Dale; Basilio, Lorena I.; Bacon, Larry Donald

    2012-05-01

    This report estimates inductively-coupled energy to a low-impedance load in a loop-to-loop arrangement. Both analytical models and full-wave numerical simulations are used and the resulting fields, coupled powers and energies are compared. The energies are simply estimated from the coupled powers through approximations to the energy theorem. The transmitter loop is taken to be either a circular geometry or a rectangular-loop (stripline-type) geometry that was used in an experimental setup. Simple magnetic field models are constructed and used to estimate the mutual inductance to the receiving loop, which is taken to be circular with one or several turns. Circuit elements are estimated and used to determine the coupled current and power (an equivalent antenna picture is also given). These results are compared to an electromagnetic simulation of the transmitter geometry. Simple approximate relations are also given to estimate coupled energy from the power. The effect of additional loads in the form of attached leads, forming transmission lines, are considered. The results are summarized in a set of susceptibility-type curves. Finally, we also consider drives to the cables themselves and the resulting common-to-differential mode currents in the load.

  12. Isoporphyrin Intermediate in Heme Oxygenase Catalysis

    PubMed Central

    Evans, John P.; Niemevz, Fernando; Buldain, Graciela; de Montellano, Paul Ortiz

    2008-01-01

    Human heme oxygenase-1 (hHO-1) catalyzes the O2- and NADPH-dependent oxidation of heme to biliverdin, CO, and free iron. The first step involves regiospecific insertion of an oxygen atom at the α-meso carbon by a ferric hydroperoxide and is predicted to proceed via an isoporphyrin π-cation intermediate. Here we report spectroscopic detection of a transient intermediate during oxidation by hHO-1 of α-meso-phenylheme-IX, α-meso-(p-methylphenyl)-mesoheme-III, and α-meso-(p-trifluoromethylphenyl)-mesoheme-III. In agreement with previous experiments (Wang, J., Niemevz, F., Lad, L., Huang, L., Alvarez, D. E., Buldain, G., Poulos, T. L., and Ortiz de Montellano, P. R. (2004) J. Biol. Chem. 279, 42593–42604), only the α-biliverdin isomer is produced with concomitant formation of the corresponding benzoic acid. The transient intermediate observed in the NADPH-P450 reductase-catalyzed reaction accumulated when the reaction was supported by H2O2 and exhibited the absorption maxima at 435 and 930 nm characteristic of an isoporphyrin. Product analysis by reversed phase high performance liquid chromatography and liquid chromatography electrospray ionization mass spectrometry of the product generated with H2O2 identified it as an isoporphyrin that, on quenching, decayed to benzoylbiliverdin. In the presence of H218O2, one labeled oxygen atom was incorporated into these products. The hHO-1-isoporphyrin complexes were found to have half-lives of 1.7 and 2.4 h for the p-trifluoromethyl- and p-methyl-substituted phenylhemes, respectively. The addition of NADPH-P450 reductase to the H2O2-generated hHO-1-isoporphyrin complex produced α-biliverdin, confirming its role as a reaction intermediate. Identification of an isoporphyrin intermediate in the catalytic sequence of hHO-1, the first such intermediate observed in hemoprotein catalysis, completes our understanding of the critical first step of heme oxidation. PMID:18487208

  13. Intermediates and kinetics of membrane fusion.

    PubMed Central

    Bentz, J

    1992-01-01

    Recently, it has become clear that the influenza virus fusion protein, hemagglutinin (HA), produces membrane destabilization and fusion by a multistep process, which involves the aggregation of the HAs to form a fusion site. While the details of this process are under debate, it is important to recognize that proposing any sequence of "microscopic" fusion intermediates encumbers general "macroscopic" kinetic consequences, i.e., with respect to membrane mixing rates. Using a kinetic scheme which incorporates the essential elements of several recently proposed models, some of these measurable properties have been elucidated. First, a rigorous mathematical relationship between fusion intermediates and the fusion event itself is defined. Second, it is shown that what is measured as the macroscopic "fusion rate constant" is a simple function of all of the rate constants governing the transitions between intermediates, whether or not one of the microscopic steps is rate limiting. Third, while this kinetic scheme predicts a delay (or lag) time for fusion, as has been observed, it will be very difficult to extract reliable microscopic information from these data. Furthermore, it is predicted that the delay time can depend upon HA surface density even when the HA aggregation step is very rapid compared with fusion, i.e., the delay time need not be due to HA aggregation. Fourth, the inactivation process observed for influenza virions at low pH can be described within this kinetic scheme simply, yet rigorously, via the loss of the fusion intermediates. Fifth, predicted Arrhenius plots of fusion rates can be linear for this multistep scheme, even though there is no single rate-determining step and even when a branched step is introduced, i.e., where one pathway predominates at low temperature and the other pathway predominates at high temperature. Furthermore, the apparent activation energies obtained from these plots bear little or no quantitative resemblance to the

  14. Obliquely propagating waves in the magnetized strongly coupled one-component plasma

    SciTech Connect

    Kählert, Hanno; Kalman, Gabor J.; Ott, Torben; Bonitz, Michael; Reynolds, Alexi

    2013-05-15

    The quasi-localized charge approximation is used to calculate the wave spectrum of the magnetized three-dimensional strongly coupled one-component plasma at arbitrary angles θ between the wave vector and the magnetic field axis. Three frequency branches are identified whose interplay is strongly determined by β=ω{sub c}/ω{sub p}, the ratio of the cyclotron frequency ω{sub c}, and the plasma frequency ω{sub p}. The frequency dispersion relations for the three principal modes along the magnetic field cross in the case β<1, which strongly affects the transition from parallel to perpendicular wave propagation. For β>1, the frequencies of the different branches are well separated, and the long-wavelength dispersion in the intermediate and upper branch changes sign as θ is varied from 0 to π/2. In addition to the frequencies, we also investigate the waves' polarization properties.

  15. On uniform approximation of elliptic functions by Padé approximants

    NASA Astrophysics Data System (ADS)

    Khristoforov, Denis V.

    2009-06-01

    Diagonal Padé approximants of elliptic functions are studied. It is known that the absence of uniform convergence of such approximants is related to them having spurious poles that do not correspond to any singularities of the function being approximated. A sequence of piecewise rational functions is proposed, which is constructed from two neighbouring Padé approximants and approximates an elliptic function locally uniformly in the Stahl domain. The proof of the convergence of this sequence is based on deriving strong asymptotic formulae for the remainder function and Padé polynomials and on the analysis of the behaviour of a spurious pole. Bibliography: 23 titles.

  16. Theoretical study of the EPR spectrum of the S3TyrZ(•) metalloradical intermediate state of the O2-evolving complex of photosystem II.

    PubMed

    Zahariou, Georgia; Ioannidis, Nikolaos

    2016-12-01

    The intermediates trapped during the transitions between the consecutive S-states of the oxygen-evolving complex (OEC) of photosystem II (PSII) contain the free radical TyrZ(•) interacting magnetically with the Mn-cluster (Mn4Ca). In this paper, we present a theoretical study of the EPR spectrum of the S3TyrZ(•) metalloradical intermediate state, which has been recently detected in MeOH-containing PSII preparations. For this analysis, we use two different approximations: the first, simpler one, is the point-dipole approach, where the two interacting spins are the S = 1/2 of TyrZ(•) and the ground spin state of S = 3 of the OEC being in the S3 state. The second approximation is based on previous proposals indicating that the ground spin state (S G = 3) of the S3 state arises from an antiferromagnetic exchange coupling between the S = 9/2 of the Mn(IV)3CaO4 and the S = 3/2 of the external Mn(IV) of the OEC. Under the above assumption, the second approximation involves three interacting spins, denoted S A(Mn(IV)3Ca) = 9/2, S B(Mn(IV)) = 3/2 and S C(TyrZ(•)) = 1/2. Accordingly, the tyrosine radical is exposed to dipolar interactions with both fragments of the OEC, while an antiferromagnetic exchange coupling within the "3 + 1" structural motif of the OEC is also considered. By application of the first-point-dipole approach, the inter-spin distance that simulates the experimental spectrum is not consistent with the theoretical models that were recently reported for the OEC in the S3 state. Instead, the recent models are consistent with the results of the analysis that is performed by using the second, more detailed, approach.

  17. Estimation of distribution algorithms with Kikuchi approximations.

    PubMed

    Santana, Roberto

    2005-01-01

    The question of finding feasible ways for estimating probability distributions is one of the main challenges for Estimation of Distribution Algorithms (EDAs). To estimate the distribution of the selected solutions, EDAs use factorizations constructed according to graphical models. The class of factorizations that can be obtained from these probability models is highly constrained. Expanding the class of factorizations that could be employed for probability approximation is a necessary step for the conception of more robust EDAs. In this paper we introduce a method for learning a more general class of probability factorizations. The method combines a reformulation of a probability approximation procedure known in statistical physics as the Kikuchi approximation of energy, with a novel approach for finding graph decompositions. We present the Markov Network Estimation of Distribution Algorithm (MN-EDA), an EDA that uses Kikuchi approximations to estimate the distribution, and Gibbs Sampling (GS) to generate new points. A systematic empirical evaluation of MN-EDA is done in comparison with different Bayesian network based EDAs. From our experiments we conclude that the algorithm can outperform other EDAs that use traditional methods of probability approximation in the optimization of functions with strong interactions among their variables.

  18. Approximation of Bivariate Functions via Smooth Extensions

    PubMed Central

    Zhang, Zhihua

    2014-01-01

    For a smooth bivariate function defined on a general domain with arbitrary shape, it is difficult to do Fourier approximation or wavelet approximation. In order to solve these problems, in this paper, we give an extension of the bivariate function on a general domain with arbitrary shape to a smooth, periodic function in the whole space or to a smooth, compactly supported function in the whole space. These smooth extensions have simple and clear representations which are determined by this bivariate function and some polynomials. After that, we expand the smooth, periodic function into a Fourier series or a periodic wavelet series or we expand the smooth, compactly supported function into a wavelet series. Since our extensions are smooth, the obtained Fourier coefficients or wavelet coefficients decay very fast. Since our extension tools are polynomials, the moment theorem shows that a lot of wavelet coefficients vanish. From this, with the help of well-known approximation theorems, using our extension methods, the Fourier approximation and the wavelet approximation of the bivariate function on the general domain with small error are obtained. PMID:24683316

  19. Lysine relay mechanism coordinates intermediate transfer in vitamin B6 biosynthesis.

    PubMed

    Rodrigues, Matthew J; Windeisen, Volker; Zhang, Yang; Guédez, Gabriela; Weber, Stefan; Strohmeier, Marco; Hanes, Jeremiah W; Royant, Antoine; Evans, Gwyndaf; Sinning, Irmgard; Ealick, Steven E; Begley, Tadhg P; Tews, Ivo

    2017-03-01

    Substrate channeling has emerged as a common mechanism for enzymatic intermediate transfer. A conspicuous gap in knowledge concerns the use of covalent lysine imines in the transfer of carbonyl-group-containing intermediates, despite their wideuse in enzymatic catalysis. Here we show how imine chemistry operates in the transfer of covalent intermediates in pyridoxal 5'-phosphate biosynthesis by the Arabidopsis thaliana enzyme Pdx1. An initial ribose 5-phosphate lysine imine is converted to the chromophoric I320 intermediate, simultaneously bound to two lysine residues and partially vacating the active site, which creates space for glyceraldehyde 3-phosphate to bind. Crystal structures show how substrate binding, catalysis and shuttling are coupled to conformational changes around strand β6 of the Pdx1 (βα)8-barrel. The dual-specificity active site and imine relay mechanism for migration of carbonyl intermediates provide elegant solutions to the challenge of coordinating a complex sequence of reactions that follow a path of over 20 Å between substrate- and product-binding sites.

  20. Coherence Phenomena in Coupled Optical Resonators

    NASA Technical Reports Server (NTRS)

    Smith, D. D.; Chang, H.

    2004-01-01

    We predict a variety of photonic coherence phenomena in passive and active coupled ring resonators. Specifically, the effective dispersive and absorptive steady-state response of coupled resonators is derived, and used to determine the conditions for coupled-resonator-induced transparency and absorption, lasing without gain, and cooperative cavity emission. These effects rely on coherent photon trapping, in direct analogy with coherent population trapping phenomena in atomic systems. We also demonstrate that the coupled-mode equations are formally identical to the two-level atom Schrodinger equation in the rotating-wave approximation, and use this result for the analysis of coupled-resonator photon dynamics. Notably, because these effects are predicted directly from coupled-mode theory, they are not unique to atoms, but rather are fundamental to systems of coherently coupled resonators.

  1. Thermoacoustic couple

    DOEpatents

    Wheatley, J.C.; Swift, G.W.; Migliori, A.

    1983-10-04

    An apparatus and method for determining acoustic power density level and its direction in a fluid using a single sensor are disclosed. The preferred embodiment of the apparatus, which is termed a thermoacoustic couple, consists of a stack of thin, spaced apart polymeric plates, selected ones of which include multiple bimetallic thermocouple junctions positioned along opposite end edges thereof. The thermocouple junctions are connected in series in the nature of a thermopile, and are arranged so as to be responsive to small temperature differences between the opposite edges of the plates. The magnitude of the temperature difference, as represented by the magnitude of the electrical potential difference generated by the thermopile, is found to be directly related to the level of acoustic power density in the gas.

  2. Dark coupling

    SciTech Connect

    Gavela, M.B.; Hernández, D.; Honorez, L. Lopez; Mena, O.; Rigolin, S. E-mail: d.hernandez@uam.es E-mail: omena@ific.uv.es

    2009-07-01

    The two dark sectors of the universe—dark matter and dark energy—may interact with each other. Background and linear density perturbation evolution equations are developed for a generic coupling. We then establish the general conditions necessary to obtain models free from non-adiabatic instabilities. As an application, we consider a viable universe in which the interaction strength is proportional to the dark energy density. The scenario does not exhibit ''phantom crossing'' and is free from instabilities, including early ones. A sizeable interaction strength is compatible with combined WMAP, HST, SN, LSS and H(z) data. Neutrino mass and/or cosmic curvature are allowed to be larger than in non-interacting models. Our analysis sheds light as well on unstable scenarios previously proposed.

  3. Substrate Activation by Iron Superoxo Intermediates

    PubMed Central

    van der Donk, Wilfred A.; Krebs, Carsten; Bollinger, J. Martin

    2010-01-01

    A growing number of non-heme-iron oxygenases and oxidases catalyze reactions for which the well-established mechanistic paradigm involving a single C-H-bond cleaving intermediate of the Fe(IV)-oxo (ferryl) type [1] is insufficient to explain the chemistry. It is becoming clear that, in several of these cases, Fe(III)-superoxide complexes formed by simple addition of O2 to the reduced [Fe(II)] cofactor initiate substrate oxidation by abstracting hydrogen [2]. This substrate-oxidizing entry route into high-valent-iron intermediates makes possible an array of complex and elegant oxidation reactions without consumption of valuable reducing equivalents. Examples of this novel mechanistic strategy are discussed with the goal of bringing forth unifying principles. PMID:20951572

  4. Approximate Solutions for Flow with a Stretching Boundary due to Partial Slip

    PubMed Central

    Filobello-Nino, U.; Vazquez-Leal, H.; Sarmiento-Reyes, A.; Benhammouda, B.; Jimenez-Fernandez, V. M.; Pereyra-Diaz, D.; Perez-Sesma, A.; Cervantes-Perez, J.; Huerta-Chua, J.; Sanchez-Orea, J.; Contreras-Hernandez, A. D.

    2014-01-01

    The homotopy perturbation method (HPM) is coupled with versions of Laplace-Padé and Padé methods to provide an approximate solution to the nonlinear differential equation that describes the behaviour of a flow with a stretching flat boundary due to partial slip. Comparing results between approximate and numerical solutions, we concluded that our results are capable of providing an accurate solution and are extremely efficient. PMID:27433526

  5. Ancilla-approximable quantum state transformations

    SciTech Connect

    Blass, Andreas; Gurevich, Yuri

    2015-04-15

    We consider the transformations of quantum states obtainable by a process of the following sort. Combine the given input state with a specially prepared initial state of an auxiliary system. Apply a unitary transformation to the combined system. Measure the state of the auxiliary subsystem. If (and only if) it is in a specified final state, consider the process successful, and take the resulting state of the original (principal) system as the result of the process. We review known information about exact realization of transformations by such a process. Then we present results about approximate realization of finite partial transformations. We not only consider primarily the issue of approximation to within a specified positive ε, but also address the question of arbitrarily close approximation.

  6. Fast wavelet based sparse approximate inverse preconditioner

    SciTech Connect

    Wan, W.L.

    1996-12-31

    Incomplete LU factorization is a robust preconditioner for both general and PDE problems but unfortunately not easy to parallelize. Recent study of Huckle and Grote and Chow and Saad showed that sparse approximate inverse could be a potential alternative while readily parallelizable. However, for special class of matrix A that comes from elliptic PDE problems, their preconditioners are not optimal in the sense that independent of mesh size. A reason may be that no good sparse approximate inverse exists for the dense inverse matrix. Our observation is that for this kind of matrices, its inverse entries typically have piecewise smooth changes. We can take advantage of this fact and use wavelet compression techniques to construct a better sparse approximate inverse preconditioner. We shall show numerically that our approach is effective for this kind of matrices.

  7. The Cell Cycle Switch Computes Approximate Majority

    NASA Astrophysics Data System (ADS)

    Cardelli, Luca; Csikász-Nagy, Attila

    2012-09-01

    Both computational and biological systems have to make decisions about switching from one state to another. The `Approximate Majority' computational algorithm provides the asymptotically fastest way to reach a common decision by all members of a population between two possible outcomes, where the decision approximately matches the initial relative majority. The network that regulates the mitotic entry of the cell-cycle in eukaryotes also makes a decision before it induces early mitotic processes. Here we show that the switch from inactive to active forms of the mitosis promoting Cyclin Dependent Kinases is driven by a system that is related to both the structure and the dynamics of the Approximate Majority computation. We investigate the behavior of these two switches by deterministic, stochastic and probabilistic methods and show that the steady states and temporal dynamics of the two systems are similar and they are exchangeable as components of oscillatory networks.

  8. Separable approximations of two-body interactions

    NASA Astrophysics Data System (ADS)

    Haidenbauer, J.; Plessas, W.

    1983-01-01

    We perform a critical discussion of the efficiency of the Ernst-Shakin-Thaler method for a separable approximation of arbitrary two-body interactions by a careful examination of separable 3S1-3D1 N-N potentials that were constructed via this method by Pieper. Not only the on-shell properties of these potentials are considered, but also a comparison is made of their off-shell characteristics relative to the Reid soft-core potential. We point out a peculiarity in Pieper's application of the Ernst-Shakin-Thaler method, which leads to a resonant-like behavior of his potential 3SD1D. It is indicated where care has to be taken in order to circumvent drawbacks inherent in the Ernst-Shakin-Thaler separable approximation scheme. NUCLEAR REACTIONS Critical discussion of the Ernst-Shakin-Thaler separable approximation method. Pieper's separable N-N potentials examined on shell and off shell.

  9. Eight-moment approximation solar wind models

    NASA Technical Reports Server (NTRS)

    Olsen, Espen Lyngdal; Leer, Egil

    1995-01-01

    Heat conduction from the corona is important in the solar wind energy budget. Until now all hydrodynamic solar wind models have been using the collisionally dominated gas approximation for the heat conductive flux. Observations of the solar wind show particle distribution functions which deviate significantly from a Maxwellian, and it is clear that the solar wind plasma is far from collisionally dominated. We have developed a numerical model for the solar wind which solves the full equation for the heat conductive flux together with the conservation equations for mass, momentum, and energy. The equations are obtained by taking moments of the Boltzmann equation, using an 8-moment approximation for the distribution function. For low-density solar winds the 8-moment approximation models give results which differ significantly from the results obtained in models assuming the gas to be collisionally dominated. The two models give more or less the same results in high density solar winds.

  10. Approximate solutions of the hyperbolic Kepler equation

    NASA Astrophysics Data System (ADS)

    Avendano, Martín; Martín-Molina, Verónica; Ortigas-Galindo, Jorge

    2015-12-01

    We provide an approximate zero widetilde{S}(g,L) for the hyperbolic Kepler's equation S-g {{arcsinh}}(S)-L=0 for gin (0,1) and Lin [0,∞ ). We prove, by using Smale's α -theory, that Newton's method starting at our approximate zero produces a sequence that converges to the actual solution S( g, L) at quadratic speed, i.e. if S_n is the value obtained after n iterations, then |S_n-S|≤ 0.5^{2^n-1}|widetilde{S}-S|. The approximate zero widetilde{S}(g,L) is a piecewise-defined function involving several linear expressions and one with cubic and square roots. In bounded regions of (0,1) × [0,∞ ) that exclude a small neighborhood of g=1, L=0, we also provide a method to construct simpler starters involving only constants.

  11. Approximation methods in gravitational-radiation theory

    NASA Technical Reports Server (NTRS)

    Will, C. M.

    1986-01-01

    The observation of gravitational-radiation damping in the binary pulsar PSR 1913 + 16 and the ongoing experimental search for gravitational waves of extraterrestrial origin have made the theory of gravitational radiation an active branch of classical general relativity. In calculations of gravitational radiation, approximation methods play a crucial role. Recent developments are summarized in two areas in which approximations are important: (a) the quadrupole approxiamtion, which determines the energy flux and the radiation reaction forces in weak-field, slow-motion, source-within-the-near-zone systems such as the binary pulsar; and (b) the normal modes of oscillation of black holes, where the Wentzel-Kramers-Brillouin approximation gives accurate estimates of the complex frequencies of the modes.

  12. Warm-intermediate inflationary universe model

    SciTech Connect

    Campo, Sergio del; Herrera, Ramon E-mail: ramon.herrera@ucv.cl

    2009-04-15

    Warm inflationary universe models in the context of intermediate expansion, between power law and exponential, are studied. General conditions required for these models to be realizable are derived and discussed. This study is done in the weak and strong dissipative regimes. The inflaton potentials considered in this study are negative-power-law and powers of logarithms, respectively. The parameters of our models are constrained from the WMAP three and five year data.

  13. Radicals: Reactive Intermediates with Translational Potential

    PubMed Central

    2016-01-01

    This Perspective illustrates the defining characteristics of free radical chemistry, beginning with its rich and storied history. Studies from our laboratory are discussed along with recent developments emanating from others in this burgeoning area. The practicality and chemoselectivity of radical reactions enable rapid access to molecules of relevance to drug discovery, agrochemistry, material science, and other disciplines. Thus, these reactive intermediates possess inherent translational potential, as they can be widely used to expedite scientific endeavors for the betterment of humankind. PMID:27631602

  14. Intermediate Temperature Water Heat Pipe Tests

    NASA Technical Reports Server (NTRS)

    Devarakonda, Angirasa; Xiong, Da-Xi; Beach, Duane E.

    2005-01-01

    Heat pipes are among the most promising technologies for space radiator systems. Water heat pipes are explored in the intermediate temperature range of 400 to above 500 K. The thermodynamic and thermo-physical properties of water are reviewed in this temperature range. Test data are reported for a copper-water heat pipe. The heat pipe was tested under different orientations. Water heat pipes show promise in this temperature range. Fabrication and testing issues are being addressed.

  15. Intermediate Temperature Water Heat Pipe Tests

    NASA Technical Reports Server (NTRS)

    Devarakonda, Angirasa; Xiong, Daxi; Beach, Duane E.

    2004-01-01

    Heat pipes are among the most promising technologies for space radiator systems. Water heat pipes are explored in the intermediate temperature range of 400 to above 500 K. The thermodynamic and thermo-physical properties of water are reviewed in this temperature range. Test Data are reported for a copper-water heat pipe. The heat pipe was tested under different orientations. Water heat pipes show promise in this temperature range.Fabrication and testing issues are being addressed.

  16. Exponential Approximations Using Fourier Series Partial Sums

    NASA Technical Reports Server (NTRS)

    Banerjee, Nana S.; Geer, James F.

    1997-01-01

    The problem of accurately reconstructing a piece-wise smooth, 2(pi)-periodic function f and its first few derivatives, given only a truncated Fourier series representation of f, is studied and solved. The reconstruction process is divided into two steps. In the first step, the first 2N + 1 Fourier coefficients of f are used to approximate the locations and magnitudes of the discontinuities in f and its first M derivatives. This is accomplished by first finding initial estimates of these quantities based on certain properties of Gibbs phenomenon, and then refining these estimates by fitting the asymptotic form of the Fourier coefficients to the given coefficients using a least-squares approach. It is conjectured that the locations of the singularities are approximated to within O(N(sup -M-2), and the associated jump of the k(sup th) derivative of f is approximated to within O(N(sup -M-l+k), as N approaches infinity, and the method is robust. These estimates are then used with a class of singular basis functions, which have certain 'built-in' singularities, to construct a new sequence of approximations to f. Each of these new approximations is the sum of a piecewise smooth function and a new Fourier series partial sum. When N is proportional to M, it is shown that these new approximations, and their derivatives, converge exponentially in the maximum norm to f, and its corresponding derivatives, except in the union of a finite number of small open intervals containing the points of singularity of f. The total measure of these intervals decreases exponentially to zero as M approaches infinity. The technique is illustrated with several examples.

  17. The middle of the road: perceiving intermediates.

    PubMed

    Bianchi, Ivana; Burro, Roberto; Torquati, Stefania; Savardi, Ugo

    2013-09-01

    This article aims to study the extension and immediacy of the perception of intermediates during the observation of images showing a variation in a spatial property from one extreme (e.g. at the top of a mountain) to the opposite extreme (e.g. at the bottom of a mountain). Three experiments were carried out: rating tasks were used in studies 1 and 3 and a classification task in study 2. Three main results emerged. The first result (concerning extension) is that people consistently recognize some instances of a dimension as intermediates (neither a… nor b) rather than as one or the other opposite pole (a, b). The number of these cases ranges from one to most of the experiences in between the two extremes, depending on the type of opposite considered. The second result (concerning immediacy) is that recognizing and rating intermediates did not take longer in most cases than recognizing and rating the two poles. The third result (concerning task influence) is that there were differences due to the type of task, i.e. rating and classification. The implications of these results are discussed within the framework of theories grounding cognition in perception.

  18. Diffraction of electrons at intermediate energies

    NASA Astrophysics Data System (ADS)

    Ascolani, H.; Barrachina, R. O.; Guraya, M. M.; Zampieri, G.

    1992-08-01

    We present a theory of the elastic scattering of electrons from crystalline surfaces that contains both low-energy-electron-diffraction (LEED) effects at low energies and x-ray-photoelectron- and Auger-electron-diffraction (XPD/AED) effects at intermediate energies. The theory is based on a cluster-type approach to the scattering problem and includes temperature effects. The transition from one regime to the other may be explained as follows: At low energies all the scattered waves add coherently, and the intensity is dominated by LEED effects. At intermediate energies the thermal vibration of the atoms destroys the long-range coherency responsible for the LEED peaks, but affects little the interference of those waves that share parts of their paths inside the solid. Thus, the interference of these waves comes to dominate the intensity, giving rise to structures similar to those observed in XPD/AED experiments. We perform a calculation of the elastic reflection of electrons from Cu(001) that is in good agreement with the experiment in the range 200-1500 eV. At low energies the intensity is dominated by LEED peaks; at 400 eV LEED peaks and XPD/AED structures coexist; and above this energy the intensity is dominated by the latter. We analyze the contributions to the intensity at intermediate energies of the interferences in the incoming and outgoing parts of the electron path.

  19. Reactive Nitrogen Intermediates in Giant Cell Arteritis

    PubMed Central

    Borkowski, Astrid; Younge, Brian R.; Szweda, Luke; Mock, Bettina; Björnsson, Johannes; Moeller, Kerstin; Goronzy, Jörg J.; Weyand, Cornelia M.

    2002-01-01

    Arterial wall damage in giant cell arteritis (GCA) is mediated by several different macrophage effector functions, including the production of metalloproteinases and lipid peroxidation. Tissue-invading macrophages also express nitric oxide synthase (NOS)-2, but it is not known whether nitric oxide-related mechanisms contribute to the disease process. Nitric oxide can form nitrating agents, including peroxynitrite, a nitric oxide congener formed in the presence of reactive oxygen intermediates. Protein nitration selectively targets tyrosine residues and can result in a gain, as well as a loss, of protein function. Nitrated tyrosine residues in GCA arteries were detected almost exclusively on endothelial cells of newly formed microcapillaries in the media, whereas microvessels in the adventitia and the intima were spared. Nitration correlated with endothelial NOS-3 expression and not with NOS-2-producing macrophages, which preferentially homed to the hyperplastic intima. The restriction of nitration to the media coincided with the production of reactive oxygen intermediates as demonstrated by the presence of the toxic aldehyde, 4-hydroxynonenal. Depletion of tissue-infiltrating macrophages in human temporal artery-SCID mouse chimeras disrupted nitrotyrosine generation, demonstrating a critical role of macrophages in the nitration process that targeted medial microvessels. Thus, protein nitration in GCA is highly compartmentalized, reflecting the production of reactive oxygen and reactive nitrogen intermediates in the inflamed arterial wall. Heterogeneity of microvessels in NOS-3 regulation may be an additional determinant contributing to this compartmentalization and could explain the preferential targeting of newly generated capillary beds. PMID:12107096

  20. Epigenetic regulation of transcription in intermediate heterochromatin.

    PubMed

    Habu, Yoshiki; Mathieu, Olivier; Tariq, Muhammad; Probst, Aline V; Smathajitt, Chotika; Zhu, Tong; Paszkowski, Jerzy

    2006-12-01

    Constitutive heterochromatin is a compact, transcriptionally inert structure formed in gene-poor and repeat- and transposon-rich regions. In Arabidopsis, constitutive heterochromatin is characterized by hypermethylated DNA and histone H3 dimethylated at lysine (K) 9 (H3K9me2) together with depletion of histone H3 dimethylated at lysine 4 (H3K4me2). Here, we describe loci with intermediate properties of heterochromatin in which transcription downregulation is inherited in a manner similar to constitutive heterochromatin, although the loci are associated with opposing histone marks--H3K4me2 and H3K9me2. In the ddm1 (decrease in DNA methylation 1) mutants, their transcriptional activation is accompanied by the expected shift in the H3 modifications--depletion of H3K9me2 and enrichment in H3K4me2. In mom1 (Morpheus' molecule 1) mutants, however, a marked increase in transcription is not accompanied by detectable changes in the levels of H3K4me2 and H3K9me2. Therefore, transcriptional regulation in the intermediate heterochromatin involves two distinct epigenetic mechanisms. Interestingly, silent transgenic inserts seem to acquire properties characteristic of the intermediate heterochromatin.

  1. Very fast approximate reconstruction of MR images.

    PubMed

    Angelidis, P A

    1998-11-01

    The ultra fast Fourier transform (UFFT) provides the means for a very fast computation of a magnetic resonance (MR) image, because it is implemented using only additions and no multiplications at all. It achieves this by approximating the complex exponential functions involved in the Fourier transform (FT) sum with computationally simpler periodic functions. This approximation introduces erroneous spectrum peaks of small magnitude. We examine the performance of this transform in some typical MRI signals. The results show that this transform can very quickly provide an MR image. It is proposed to be used as a replacement of the classically used FFT whenever a fast general overview of an image is required.

  2. Congruence Approximations for Entrophy Endowed Hyperbolic Systems

    NASA Technical Reports Server (NTRS)

    Barth, Timothy J.; Saini, Subhash (Technical Monitor)

    1998-01-01

    Building upon the standard symmetrization theory for hyperbolic systems of conservation laws, congruence properties of the symmetrized system are explored. These congruence properties suggest variants of several stabilized numerical discretization procedures for hyperbolic equations (upwind finite-volume, Galerkin least-squares, discontinuous Galerkin) that benefit computationally from congruence approximation. Specifically, it becomes straightforward to construct the spatial discretization and Jacobian linearization for these schemes (given a small amount of derivative information) for possible use in Newton's method, discrete optimization, homotopy algorithms, etc. Some examples will be given for the compressible Euler equations and the nonrelativistic MHD equations using linear and quadratic spatial approximation.

  3. Bronchopulmonary segments approximation using anatomical atlas

    NASA Astrophysics Data System (ADS)

    Busayarat, Sata; Zrimec, Tatjana

    2007-03-01

    Bronchopulmonary segments are valuable as they give more accurate localization than lung lobes. Traditionally, determining the segments requires segmentation and identification of segmental bronchi, which, in turn, require volumetric imaging data. In this paper, we present a method for approximating the bronchopulmonary segments for sparse data by effectively using an anatomical atlas. The atlas is constructed from a volumetric data and contains accurate information about bronchopulmonary segments. A new ray-tracing based image registration is used for transferring the information from the atlas to a query image. Results show that the method is able to approximate the segments on sparse HRCT data with slice gap up to 25 millimeters.

  4. Approximate learning algorithm in Boltzmann machines.

    PubMed

    Yasuda, Muneki; Tanaka, Kazuyuki

    2009-11-01

    Boltzmann machines can be regarded as Markov random fields. For binary cases, they are equivalent to the Ising spin model in statistical mechanics. Learning systems in Boltzmann machines are one of the NP-hard problems. Thus, in general we have to use approximate methods to construct practical learning algorithms in this context. In this letter, we propose new and practical learning algorithms for Boltzmann machines by using the belief propagation algorithm and the linear response approximation, which are often referred as advanced mean field methods. Finally, we show the validity of our algorithm using numerical experiments.

  5. Precision of pulse-coupled networks of integrate-and-fire neurons.

    PubMed

    Tiesinga, P H; Sejnowski, T J

    2001-05-01

    Some sensory tasks in the nervous system require highly precise spike trains to be generated in the presence of intrinsic neuronal noise. Collective enhancement of precision (CEP) can occur when spike trains of many neurons are pooled together into a more precise population discharge. We study CEP in a network of N model neurons connected by recurrent excitation. Each neuron is driven by a periodic inhibitory spike train with independent jitter in the spike arrival time. The network discharge is characterized by sigmaW, the dispersion in the spike times within one cycle, and sigmaB, the jitter in the network-averaged spike time between cycles. In an uncoupled network sigmaB approximately = 1/square root(N) and sigmaW is independent of N. In a strongly coupled network sigmaB approximately = 1/square root(log N) and sigmaW is close to zero. At intermediate coupling strengths, sigmaW is reduced, while sigmaB remains close to its uncoupled value. The population discharge then has optimal biophysical properties compared with the uncoupled network.

  6. Kinetics of chain motions within a protein-folding intermediate

    PubMed Central

    Neuweiler, Hannes; Banachewicz, Wiktor; Fersht, Alan R.

    2010-01-01

    Small proteins can fold remarkably rapidly, even in μs. What limits their rate of folding? The Engrailed homeodomain is a particularly well-characterized example, which folds ultrafast via an intermediate, I, of solved structure. It is a puzzle that the helix2-turn-helix3 motif of the 3-helix bundle forms in approximately 2 μs, but the final docking of preformed helix1 in I requires approximately 20 μs. Simulation and structural data suggest that nonnative interactions may slow down helix docking. Here we report the direct measurement of chain motions in I by using photoinduced electron transfer fluorescence-quenching correlation spectroscopy (PET-FCS). We use a mutant that traps I at physiological ionic strength but refolds at higher ionic strength. A single Trp in helix3 quenches the fluorescence of an extrinsic label on contact with it. We placed the label along the sequence to probe segmental chain motions. At high ionic strength, we found two relaxations for all probed positions on the 2- and 20-μs time scale, corresponding to the known folding processes, and a 200-ns phase attributable to loop closure kinetics in the unfolded state. At low ionic strength, we found only the 2-μs and 200-ns phase for labels in the helix2-turn-helix3 motif of I, because the native state is not significantly populated. But for labels in helix1 we observed an additional approximately 10-μs phase showing that it was moving slowly, with a rate constant similar to that for overall folding under native conditions. Folding was rate-limited by chain motions on a rough energy surface where nonnative interactions constrain motion. PMID:21135210

  7. Subsonic Aircraft With Regression and Neural-Network Approximators Designed

    NASA Technical Reports Server (NTRS)

    Patnaik, Surya N.; Hopkins, Dale A.

    2004-01-01

    At the NASA Glenn Research Center, NASA Langley Research Center's Flight Optimization System (FLOPS) and the design optimization testbed COMETBOARDS with regression and neural-network-analysis approximators have been coupled to obtain a preliminary aircraft design methodology. For a subsonic aircraft, the optimal design, that is the airframe-engine combination, is obtained by the simulation. The aircraft is powered by two high-bypass-ratio engines with a nominal thrust of about 35,000 lbf. It is to carry 150 passengers at a cruise speed of Mach 0.8 over a range of 3000 n mi and to operate on a 6000-ft runway. The aircraft design utilized a neural network and a regression-approximations-based analysis tool, along with a multioptimizer cascade algorithm that uses sequential linear programming, sequential quadratic programming, the method of feasible directions, and then sequential quadratic programming again. Optimal aircraft weight versus the number of design iterations is shown. The central processing unit (CPU) time to solution is given. It is shown that the regression-method-based analyzer exhibited a smoother convergence pattern than the FLOPS code. The optimum weight obtained by the approximation technique and the FLOPS code differed by 1.3 percent. Prediction by the approximation technique exhibited no error for the aircraft wing area and turbine entry temperature, whereas it was within 2 percent for most other parameters. Cascade strategy was required by FLOPS as well as the approximators. The regression method had a tendency to hug the data points, whereas the neural network exhibited a propensity to follow a mean path. The performance of the neural network and regression methods was considered adequate. It was at about the same level for small, standard, and large models with redundancy ratios (defined as the number of input-output pairs to the number of unknown coefficients) of 14, 28, and 57, respectively. In an SGI octane workstation (Silicon Graphics

  8. Synthetic mononuclear nonheme iron-oxygen intermediates.

    PubMed

    Nam, Wonwoo

    2015-08-18

    Mononuclear nonheme iron-oxygen species, such as iron-superoxo, -peroxo, -hydroperoxo, and -oxo, are key intermediates involved in dioxygen activation and oxidation reactions catalyzed by nonheme iron enzymes. Because these iron-oxygen intermediates are short-lived due to their thermal instability and high reactivity, it is challenging to investigate their structural and spectroscopic properties and reactivity in the catalytic cycles of the enzymatic reactions themselves. One way to approach such problems is to synthesize biomimetic iron-oxygen complexes and to tune their geometric and electronic structures for structural characterization and reactivity studies. Indeed, a number of biologically important iron-oxygen species, such as mononuclear nonheme iron(III)-superoxo, iron(III)-peroxo, iron(III)-hydroperoxo, iron(IV)-oxo, and iron(V)-oxo complexes, were synthesized recently, and the first X-ray crystal structures of iron(III)-superoxo, iron(III)-peroxo, and iron(IV)-oxo complexes in nonheme iron models were successfully obtained. Thus, our understanding of iron-oxygen intermediates in biological reactions has been aided greatly from the studies of the structural and spectroscopic properties and the reactivities of the synthetic biomimetic analogues. In this Account, we describe our recent results on the synthesis and characterization of mononuclear nonheme iron-oxygen complexes bearing simple macrocyclic ligands, such as N-tetramethylated cyclam ligand (TMC) and tetraamido macrocyclic ligand (TAML). In the case of iron-superoxo complexes, an iron(III)-superoxo complex, [(TAML)Fe(III)(O2)](2-), is described, including its crystal structure and reactivities in electrophilic and nucleophilic oxidative reactions, and its properties are compared with those of a chromium(III)-superoxo complex, [(TMC)Cr(III)(O2)(Cl)](+), with respect to its reactivities in hydrogen atom transfer (HAT) and oxygen atom transfer (OAT) reactions. In the case of iron-peroxo intermediates

  9. Properties of rotational bands at the spin limit in A {approximately} 50, A {approximately} 65 and A {approximately} 110 nuclei

    SciTech Connect

    Janzen, V.P.; Andrews, H.R.; Ball, G.C.

    1996-12-31

    There is now widespread evidence for the smooth termination of rotational bands in A {approx_equal} 110 nuclei at spins of 40-to-50{Dirac_h}s. The characteristics of these bands are compared to those of bands recently observed to high spin in {sup 64}Zn and {sup 48}Cr, studied with the 8{pi} {gamma}-ray spectrometer coupled to the Chalk River miniball charged-particle-detector array.

  10. Large Hierarchies from Approximate R Symmetries

    SciTech Connect

    Kappl, Rolf; Ratz, Michael; Schmidt-Hoberg, Kai; Nilles, Hans Peter; Ramos-Sanchez, Saul; Vaudrevange, Patrick K. S.

    2009-03-27

    We show that hierarchically small vacuum expectation values of the superpotential in supersymmetric theories can be a consequence of an approximate R symmetry. We briefly discuss the role of such small constants in moduli stabilization and understanding the huge hierarchy between the Planck and electroweak scales.

  11. Approximating a nonlinear MTFDE from physiology

    NASA Astrophysics Data System (ADS)

    Teodoro, M. Filomena

    2016-12-01

    This paper describes a numerical scheme which approximates the solution of a nonlinear mixed type functional differential equation from nerve conduction theory. The solution of such equation is defined in all the entire real axis and tends to known values at ±∞. A numerical method extended from linear case is developed and applied to solve a nonlinear equation.

  12. Padé approximations and diophantine geometry

    PubMed Central

    Chudnovsky, D. V.; Chudnovsky, G. V.

    1985-01-01

    Using methods of Padé approximations we prove a converse to Eisenstein's theorem on the boundedness of denominators of coefficients in the expansion of an algebraic function, for classes of functions, parametrized by meromorphic functions. This result is applied to the Tate conjecture on the effective description of isogenies for elliptic curves. PMID:16593552

  13. Block Addressing Indices for Approximate Text Retrieval.

    ERIC Educational Resources Information Center

    Baeza-Yates, Ricardo; Navarro, Gonzalo

    2000-01-01

    Discusses indexing in large text databases, approximate text searching, and space-time tradeoffs for indexed text searching. Studies the space overhead and retrieval times as functions of the text block size, concludes that an index can be sublinear in space overhead and query time, and applies the analysis to the Web. (Author/LRW)

  14. Approximations of Two-Attribute Utility Functions

    DTIC Science & Technology

    1976-09-01

    Introduction to Approximation Theory, McGraw-Hill, New York, 1966. Faber, G., Uber die interpolatorische Darstellung stetiger Funktionen, Deutsche...Management Review 14 (1972b) 37-50. Keeney, R. L., A decision analysis with multiple objectives: the Mexico City airport, Bell Journal of Economics

  15. Can Distributional Approximations Give Exact Answers?

    ERIC Educational Resources Information Center

    Griffiths, Martin

    2013-01-01

    Some mathematical activities and investigations for the classroom or the lecture theatre can appear rather contrived. This cannot, however, be levelled at the idea given here, since it is based on a perfectly sensible question concerning distributional approximations that was posed by an undergraduate student. Out of this simple question, and…

  16. Kravchuk functions for the finite oscillator approximation

    NASA Technical Reports Server (NTRS)

    Atakishiyev, Natig M.; Wolf, Kurt Bernardo

    1995-01-01

    Kravchuk orthogonal functions - Kravchuk polynomials multiplied by the square root of the weight function - simplify the inversion algorithm for the analysis of discrete, finite signals in harmonic oscillator components. They can be regarded as the best approximation set. As the number of sampling points increases, the Kravchuk expansion becomes the standard oscillator expansion.

  17. An approximate classical unimolecular reaction rate theory

    NASA Astrophysics Data System (ADS)

    Zhao, Meishan; Rice, Stuart A.

    1992-05-01

    We describe a classical theory of unimolecular reaction rate which is derived from the analysis of Davis and Gray by use of simplifying approximations. These approximations concern the calculation of the locations of, and the fluxes of phase points across, the bottlenecks to fragmentation and to intramolecular energy transfer. The bottleneck to fragment separation is represented as a vibration-rotation state dependent separatrix, which approximation is similar to but extends and improves the approximations for the separatrix introduced by Gray, Rice, and Davis and by Zhao and Rice. The novel feature in our analysis is the representation of the bottlenecks to intramolecular energy transfer as dividing surfaces in phase space; the locations of these dividing surfaces are determined by the same conditions as locate the remnants of robust tori with frequency ratios related to the golden mean (in a two degree of freedom system these are the cantori). The flux of phase points across each dividing surface is calculated with an analytic representation instead of a stroboscopic mapping. The rate of unimolecular reaction is identified with the net rate at which phase points escape from the region of quasiperiodic bounded motion to the region of free fragment motion by consecutively crossing the dividing surfaces for intramolecular energy exchange and the separatrix. This new theory generates predictions of the rates of predissociation of the van der Waals molecules HeI2, NeI2 and ArI2 which are in very good agreement with available experimental data.

  18. Sensing Position With Approximately Constant Contact Force

    NASA Technical Reports Server (NTRS)

    Sturdevant, Jay

    1996-01-01

    Computer-controlled electromechanical system uses number of linear variable-differential transformers (LVDTs) to measure axial positions of selected points on surface of lens, mirror, or other precise optical component with high finish. Pressures applied to pneumatically driven LVDTs adjusted to maintain small, approximately constant contact forces as positions of LVDT tips vary.

  19. Approximate Solution to the Generalized Boussinesq Equation

    NASA Astrophysics Data System (ADS)

    Telyakovskiy, A. S.; Mortensen, J.

    2010-12-01

    The traditional Boussinesq equation describes motion of water in groundwater flows. It models unconfined groundwater flow under the Dupuit assumption that the equipotential lines are vertical, making the flowlines horizontal. The Boussinesq equation is a nonlinear diffusion equation with diffusivity depending linearly on water head. Here we analyze a generalization of the Boussinesq equation, when the diffusivity is a power law function of water head. For example polytropic gases moving through porous media obey this equation. Solving this equation usually requires numerical approximations, but for certain classes of initial and boundary conditions an approximate analytical solution can be constructed. This work focuses on the latter approach, using the scaling properties of the equation. We consider one-dimensional semi-infinite initially empty aquifer with boundary conditions at the inlet in case of cylindrical symmetry. Such situation represents the case of an injection well. Solutions would propagate with the finite speed. We construct an approximate scaling function, and we compare the approximate solution with the direct numerical solutions obtained by using the scaling properties of the equations.

  20. Alternative approximation concepts for space frame synthesis

    NASA Technical Reports Server (NTRS)

    Lust, R. V.; Schmit, L. A.

    1985-01-01

    A structural synthesis methodology for the minimum mass design of 3-dimensionall frame-truss structures under multiple static loading conditions and subject to limits on displacements, rotations, stresses, local buckling, and element cross-sectional dimensions is presented. A variety of approximation concept options are employed to yield near optimum designs after no more than 10 structural analyses. Available options include: (A) formulation of the nonlinear mathematcal programming problem in either reciprocal section property (RSP) or cross-sectional dimension (CSD) space; (B) two alternative approximate problem structures in each design space; and (C) three distinct assumptions about element end-force variations. Fixed element, design element linking, and temporary constraint deletion features are also included. The solution of each approximate problem, in either its primal or dual form, is obtained using CONMIN, a feasible directions program. The frame-truss synthesis methodology is implemented in the COMPASS computer program and is used to solve a variety of problems. These problems were chosen so that, in addition to exercising the various approximation concepts options, the results could be compared with previously published work.

  1. Quickly Approximating the Distance Between Two Objects

    NASA Technical Reports Server (NTRS)

    Hammen, David

    2009-01-01

    A method of quickly approximating the distance between two objects (one smaller, regarded as a point; the other larger and complexly shaped) has been devised for use in computationally simulating motions of the objects for the purpose of planning the motions to prevent collisions.

  2. Approximation algorithms for planning and control

    NASA Technical Reports Server (NTRS)

    Boddy, Mark; Dean, Thomas

    1989-01-01

    A control system operating in a complex environment will encounter a variety of different situations, with varying amounts of time available to respond to critical events. Ideally, such a control system will do the best possible with the time available. In other words, its responses should approximate those that would result from having unlimited time for computation, where the degree of the approximation depends on the amount of time it actually has. There exist approximation algorithms for a wide variety of problems. Unfortunately, the solution to any reasonably complex control problem will require solving several computationally intensive problems. Algorithms for successive approximation are a subclass of the class of anytime algorithms, algorithms that return answers for any amount of computation time, where the answers improve as more time is allotted. An architecture is described for allocating computation time to a set of anytime algorithms, based on expectations regarding the value of the answers they return. The architecture described is quite general, producing optimal schedules for a set of algorithms under widely varying conditions.

  3. Approximating Confidence Intervals for Factor Loadings.

    ERIC Educational Resources Information Center

    Lambert, Zarrel V.; And Others

    1991-01-01

    A method is presented that eliminates some interpretational limitations arising from assumptions implicit in the use of arbitrary rules of thumb to interpret exploratory factor analytic results. The bootstrap method is presented as a way of approximating sampling distributions of estimated factor loadings. Simulated datasets illustrate the…

  4. Fostering Formal Commutativity Knowledge with Approximate Arithmetic

    PubMed Central

    Hansen, Sonja Maria; Haider, Hilde; Eichler, Alexandra; Godau, Claudia; Frensch, Peter A.; Gaschler, Robert

    2015-01-01

    How can we enhance the understanding of abstract mathematical principles in elementary school? Different studies found out that nonsymbolic estimation could foster subsequent exact number processing and simple arithmetic. Taking the commutativity principle as a test case, we investigated if the approximate calculation of symbolic commutative quantities can also alter the access to procedural and conceptual knowledge of a more abstract arithmetic principle. Experiment 1 tested first graders who had not been instructed about commutativity in school yet. Approximate calculation with symbolic quantities positively influenced the use of commutativity-based shortcuts in formal arithmetic. We replicated this finding with older first graders (Experiment 2) and third graders (Experiment 3). Despite the positive effect of approximation on the spontaneous application of commutativity-based shortcuts in arithmetic problems, we found no comparable impact on the application of conceptual knowledge of the commutativity principle. Overall, our results show that the usage of a specific arithmetic principle can benefit from approximation. However, the findings also suggest that the correct use of certain procedures does not always imply conceptual understanding. Rather, the conceptual understanding of commutativity seems to lag behind procedural proficiency during elementary school. PMID:26560311

  5. Multidimensional stochastic approximation using locally contractive functions

    NASA Technical Reports Server (NTRS)

    Lawton, W. M.

    1975-01-01

    A Robbins-Monro type multidimensional stochastic approximation algorithm which converges in mean square and with probability one to the fixed point of a locally contractive regression function is developed. The algorithm is applied to obtain maximum likelihood estimates of the parameters for a mixture of multivariate normal distributions.

  6. Approximating the efficiency characteristics of blade pumps

    NASA Astrophysics Data System (ADS)

    Shekun, G. D.

    2007-11-01

    Results from a statistical investigation into the experimental efficiency characteristics of commercial type SD centrifugal pumps and type SDS swirl flow pumps are presented. An exponential function for approximating the efficiency characteristics of blade pumps is given. The versatile nature of this characteristic is confirmed by the fact that the use of different systems of relative units gives identical results.

  7. New Cathode Materials for Intermediate Temperature Solid Oxide Fuel Cells

    SciTech Connect

    Allan J. Jacobson

    2006-06-30

    Operation of SOFCs at intermediate temperatures (500-800 C) requires new combinations of electrolyte and electrode materials that will provide both rapid ion transport across the electrolyte and electrode-electrolyte interfaces and efficient electrocatalysis of the oxygen reduction and fuel oxidation reactions. This project concentrates on materials and issues associated with cathode performance that are known to become limiting factors as the operating temperature is reduced. The specific objectives of the proposed research are to develop cathode materials that meet the electrode performance targets of 1.0 W/cm{sup 2} at 0.7 V in combination with YSZ at 700 C and with GDC, LSGM or bismuth oxide based electrolytes at 600 C. The performance targets imply an area specific resistance of {approx}0.5 {Omega}cm{sup 2} for the total cell. The research strategy is to investigate both established classes of materials and new candidates as cathodes, to determine fundamental performance parameters such as bulk diffusion, surface reactivity and interfacial transfer, and to couple these parameters to performance in single cell tests. In this report, further measurements of the oxygen deficient double perovskite PrBaCo{sub 2}O{sub 5.5+{delta}} are reported. The high electronic conductivity and rapid diffusion and surface exchange kinetics of PBCO suggest its application as cathode material in intermediate temperature solid oxide fuel cells. Preliminary measurements in symmetric cells have shown low ASR values at 600 C. Here we describe the first complete cell measurements on Ni/CGO/CGO/PBCO/CGO cells.

  8. Counting independent sets using the Bethe approximation

    SciTech Connect

    Chertkov, Michael; Chandrasekaran, V; Gamarmik, D; Shah, D; Sin, J

    2009-01-01

    The authors consider the problem of counting the number of independent sets or the partition function of a hard-core model in a graph. The problem in general is computationally hard (P hard). They study the quality of the approximation provided by the Bethe free energy. Belief propagation (BP) is a message-passing algorithm can be used to compute fixed points of the Bethe approximation; however, BP is not always guarantee to converge. As the first result, they propose a simple message-passing algorithm that converges to a BP fixed pont for any grapy. They find that their algorithm converges within a multiplicative error 1 + {var_epsilon} of a fixed point in {Omicron}(n{sup 2}E{sup -4} log{sup 3}(nE{sup -1})) iterations for any bounded degree graph of n nodes. In a nutshell, the algorithm can be thought of as a modification of BP with 'time-varying' message-passing. Next, they analyze the resulting error to the number of independent sets provided by such a fixed point of the Bethe approximation. Using the recently developed loop calculus approach by Vhertkov and Chernyak, they establish that for any bounded graph with large enough girth, the error is {Omicron}(n{sup -{gamma}}) for some {gamma} > 0. As an application, they find that for random 3-regular graph, Bethe approximation of log-partition function (log of the number of independent sets) is within o(1) of corret log-partition - this is quite surprising as previous physics-based predictions were expecting an error of o(n). In sum, their results provide a systematic way to find Bethe fixed points for any graph quickly and allow for estimating error in Bethe approximation using novel combinatorial techniques.

  9. Nonlinear identification of MDOF systems using Volterra series approximation

    NASA Astrophysics Data System (ADS)

    Prawin, J.; Rao, A. Rama Mohan

    2017-02-01

    Most of the practical engineering structures exhibit nonlinearity due to nonlinear dynamic characteristics of structural joints, nonlinear boundary conditions and nonlinear material properties. Meanwhile, the presence of non-linearity in the system can lead to a wide range of structural behavior, for example, jumps, limit cycles, internal resonances, modal coupling, super and sub-harmonic resonances, etc. In this paper, we present a Volterra series approximation approach based on the adaptive filter concept for nonlinear identification of multi-degree of freedom systems, without sacrificing the benefits associated with the traditional Volterra series approach. The effectiveness of the proposed approach is demonstrated using two classical single degrees of freedom systems (breathing crack problem and Duffing Holmes oscillator) and later we extend to multi-degree of freedom systems.

  10. Measurements and coupled reaction channels analysis of one- and two-proton transfer reactions for the 28Si + 90,94Zr systems

    NASA Astrophysics Data System (ADS)

    Kalkal, Sunil; Mandal, S.; Jhingan, A.; Gehlot, J.; Sugathan, P.; Golda, K. S.; Madhavan, N.; Garg, Ritika; Goyal, Savi; Mohanto, Gayatri; Sandal, Rohit; Chakraborty, Santosh; Verma, Shashi; Behera, Bivash; Eleonora, G.; Wollersheim, H. J.; Singh, R.

    2012-03-01

    Measurements of angular distributions for one- and two-proton stripping reactions for 28Si + 90,94Zr systems were performed at 120 MeV. The experiment was carried out with the 28Si beam at Inter University Accelerator Center, New Delhi. The theoretical calculations were performed using the quantum mechanical coupled reaction channels code fresco. The distorted wave Born approximation calculations reproduced the experimental angular distributions for the one-proton transfer channel for both the systems reasonably well but failed for the two-proton transfer channel. Coupled channels calculations including various intermediate states (involving target and projectile inelastic excitations before and/or after transfer) along with the sequential transfer were able to reproduce the two-proton transfer angular distributions for both the systems reasonably well. It seems that at an energy above the Coulomb barrier, there is significant contribution of the indirect multistep and sequential transfer to the two-proton stripping reaction.

  11. Finite difference methods for approximating Heaviside functions

    NASA Astrophysics Data System (ADS)

    Towers, John D.

    2009-05-01

    We present a finite difference method for discretizing a Heaviside function H(u(x→)), where u is a level set function u:Rn ↦ R that is positive on a bounded region Ω⊂Rn. There are two variants of our algorithm, both of which are adapted from finite difference methods that we proposed for discretizing delta functions in [J.D. Towers, Two methods for discretizing a delta function supported on a level set, J. Comput. Phys. 220 (2007) 915-931; J.D. Towers, Discretizing delta functions via finite differences and gradient normalization, Preprint at http://www.miracosta.edu/home/jtowers/; J.D. Towers, A convergence rate theorem for finite difference approximations to delta functions, J. Comput. Phys. 227 (2008) 6591-6597]. We consider our approximate Heaviside functions as they are used to approximate integrals over Ω. We prove that our first approximate Heaviside function leads to second order accurate quadrature algorithms. Numerical experiments verify this second order accuracy. For our second algorithm, numerical experiments indicate at least third order accuracy if the integrand f and ∂Ω are sufficiently smooth. Numerical experiments also indicate that our approximations are effective when used to discretize certain singular source terms in partial differential equations. We mostly focus on smooth f and u. By this we mean that f is smooth in a neighborhood of Ω, u is smooth in a neighborhood of ∂Ω, and the level set u(x)=0 is a manifold of codimension one. However, our algorithms still give reasonable results if either f or u has jumps in its derivatives. Numerical experiments indicate approximately second order accuracy for both algorithms if the regularity of the data is reduced in this way, assuming that the level set u(x)=0 is a manifold. Numerical experiments indicate that dependence on the placement of Ω with respect to the grid is quite small for our algorithms. Specifically, a grid shift results in an O(hp) change in the computed solution

  12. A new intermediate for the production of flexible stable polymers

    NASA Technical Reports Server (NTRS)

    Webster, J. A.

    1973-01-01

    Method of incorporating ether linkages into perfluoroalkylene segment of a dianydride intermediate yields intermediate that may be used in synthesis of flexible, stable polyimides for use as high-temperature, solvent-resistant sealants.

  13. Extrasolar planets around intermediate mass stars

    NASA Astrophysics Data System (ADS)

    Hatzes, A. P.

    2008-08-01

    One of the earliest hints for extrasolar planets came with the discovery almost 15 years ago of low amplitude, long period radial velocity (RV) variations in several K giant stars, β Gem, α Tau (Aldebaran) and α Boo. Since then it has been confirmed that for β Gem (stellar mass =1.7 Modot) these RV variations are due to a planetary companion. Aldebaran is another K giant star showing long-lived (>26 years) and coherent RV variations. These are most likely due to a planetary companion having a mass of 9 MJup using an estimated mass of 2.5 Modot for the star. Giant stars like α Tau and β Gem offer us the possibility of studying the process of planet formation around stars more massive than the sun. The main sequence stars with masses >1.2 Modot are ill-suited for RV surveys as there are few spectral lines for measuring the RV and these are often broadened by high rates of stellar rotation. Currently over 20 intermediate mass giant stars are known to host extrasolar planets. This sample is sufficiently large that we can begin to look at the overall properties of planets around intermediate mass stars. These suggest that more massive stars may have more massive planets that the orbital eccentricities for their extrasolar planets show the wide range of eccentricities seen for main sequence, solar mass stars, and that unlike for main sequence stars there seems to be no preference for metal rich intermediate mass stars to host extrasolar planets.

  14. Intermediate temperature solid oxide fuel cells.

    PubMed

    Brett, Daniel J L; Atkinson, Alan; Brandon, Nigel P; Skinner, Stephen J

    2008-08-01

    High temperature solid oxide fuel cells (SOFCs), typified by developers such as Siemens Westinghouse and Rolls-Royce, operate in the temperature region of 850-1000 degrees C. For such systems, very high efficiencies can be achieved from integration with gas turbines for large-scale stationary applications. However, high temperature operation means that the components of the stack need to be predominantly ceramic and high temperature metal alloys are needed for many balance-of-plant components. For smaller scale applications, where integration with a heat engine is not appropriate, there is a trend to move to lower temperatures of operation, into the so-called intermediate temperature (IT) range of 500-750 degrees C. This expands the choice of materials and stack geometries that can be used, offering reduced system cost and, in principle, reducing the corrosion rate of stack and system components. This review introduces the IT-SOFC and explains the advantages of operation in this temperature regime. The main advances made in materials chemistry that have made IT operation possible are described and some of the engineering issues and the new opportunities that reduced temperature operation affords are discussed. This tutorial review examines the advances being made in materials and engineering that are allowing solid oxide fuel cells to operate at lower temperature. The challenges and advantages of operating in the so-called 'intermediate temperature' range of 500-750 degrees C are discussed and the opportunities for applications not traditionally associated with solid oxide fuel cells are highlighted. This article serves as an introduction for scientists and engineers interested in intermediate temperature solid oxide fuel cells and the challenges and opportunities of reduced temperature operation.

  15. Intermediate Temperature Solid Oxide Fuel Cell Development

    SciTech Connect

    S. Elangovan; Scott Barnett; Sossina Haile

    2008-06-30

    Solid oxide fuel cells (SOFCs) are high efficiency energy conversion devices. Present materials set, using yttria stabilized zirconia (YSZ) electrolyte, limit the cell operating temperatures to 800 C or higher. It has become increasingly evident however that lowering the operating temperature would provide a more expeditious route to commercialization. The advantages of intermediate temperature (600 to 800 C) operation are related to both economic and materials issues. Lower operating temperature allows the use of low cost materials for the balance of plant and limits degradation arising from materials interactions. When the SOFC operating temperature is in the range of 600 to 700 C, it is also possible to partially reform hydrocarbon fuels within the stack providing additional system cost savings by reducing the air preheat heat-exchanger and blower size. The promise of Sr and Mg doped lanthanum gallate (LSGM) electrolyte materials, based on their high ionic conductivity and oxygen transference number at the intermediate temperature is well recognized. The focus of the present project was two-fold: (a) Identify a cell fabrication technique to achieve the benefits of lanthanum gallate material, and (b) Investigate alternative cathode materials that demonstrate low cathode polarization losses at the intermediate temperature. A porous matrix supported, thin film cell configuration was fabricated. The electrode material precursor was infiltrated into the porous matrix and the counter electrode was screen printed. Both anode and cathode infiltration produced high performance cells. Comparison of the two approaches showed that an infiltrated cathode cells may have advantages in high fuel utilization operations. Two new cathode materials were evaluated. Northwestern University investigated LSGM-ceria composite cathode while Caltech evaluated Ba-Sr-Co-Fe (BSCF) based pervoskite cathode. Both cathode materials showed lower polarization losses at temperatures as low as 600

  16. Influence of the sign of the coupling on the temperature dependence of optical properties of one-dimensional exciton models

    NASA Astrophysics Data System (ADS)

    Cruzeiro, L.

    2008-10-01

    A new physical cause for a temperature-dependent double peak in exciton systems is put forward within a thermal equilibrium approach for the calculation of optical properties of exciton systems. Indeed, it is found that one-dimensional exciton systems with only one molecule per unit cell can have an absorption spectrum characterized by a double peak provided that the coupling between excitations in different molecules is positive. The two peaks, whose relative intensities vary with temperature, are located around the exciton band edges, being separated by an energy of approximately 4V, where V is the average coupling between nearest neighbours. For small amounts of diagonal and off-diagonal disorder, the contributions from the intermediate states in the band are also visible as intermediate structure between the two peaks, this being enhanced for systems with periodic boundary conditions. At a qualitative level, these results correlate well with experimental observations in the molecular aggregates of the thiacarbocyanine dye THIATS and in the organic crystals of acetanilide and N-methylacetamide.

  17. Reactive Intermediates in Cytochrome P450 Catalysis*

    PubMed Central

    Krest, Courtney M.; Onderko, Elizabeth L.; Yosca, Timothy H.; Calixto, Julio C.; Karp, Richard F.; Livada, Jovan; Rittle, Jonathan; Green, Michael T.

    2013-01-01

    Recently, we reported the spectroscopic and kinetic characterizations of cytochrome P450 compound I in CYP119A1, effectively closing the catalytic cycle of cytochrome P450-mediated hydroxylations. In this minireview, we focus on the developments that made this breakthrough possible. We examine the importance of enzyme purification in the quest for reactive intermediates and report the preparation of compound I in a second P450 (P450ST). In an effort to bring clarity to the field, we also examine the validity of controversial reports claiming the production of P450 compound I through the use of peroxynitrite and laser flash photolysis. PMID:23632017

  18. Order and disorder in intermediate filament proteins.

    PubMed

    Kornreich, Micha; Avinery, Ram; Malka-Gibor, Eti; Laser-Azogui, Adi; Beck, Roy

    2015-09-14

    Intermediate filaments (IFs), important components of the cytoskeleton, provide a versatile, tunable network of self-assembled proteins. IF proteins contain three distinct domains: an α-helical structured rod domain, flanked by intrinsically disordered head and tail domains. Recent studies demonstrated the functional importance of the disordered domains, which differ in length and amino-acid sequence among the 70 different human IF genes. Here, we investigate the biophysical properties of the disordered domains, and review recent findings on the interactions between them. Our analysis highlights key components governing IF functional roles in the cytoskeleton, where the intrinsically disordered domains dictate protein-protein interactions, supramolecular assembly, and macro-scale order.

  19. Ligand Intermediates in Metal-Catalyzed Reactions

    SciTech Connect

    Gladysz, John A.

    1999-07-31

    The longest-running goal of this project has been the synthesis, isolation, and physical chemical characterization of homogeneous transition metal complexes containing ligand types believed to be intermediates in the metal-catalyzed conversion of CO/H{sub 2}, CO{sub 2}, CH{sub 4}, and similar raw materials to organic fuels, feedstocks, etc. In the current project period, complexes that contain unusual new types of C{sub x}(carbide) and C{sub x}O{sub y} (carbon oxide) ligands have been emphasized. A new program in homogeneous fluorous phase catalysis has been launched as described in the final report.

  20. MHD oxidant intermediate temperature ceramic heater study

    NASA Technical Reports Server (NTRS)

    Carlson, A. W.; Chait, I. L.; Saari, D. P.; Marksberry, C. L.

    1981-01-01

    The use of three types of directly fired ceramic heaters for preheating oxygen enriched air to an intermediate temperature of 1144K was investigated. The three types of ceramic heaters are: (1) a fixed bed, periodic flow ceramic brick regenerative heater; (2) a ceramic pebble regenerative heater. The heater design, performance and operating characteristics under conditions in which the particulate matter is not solidified are evaluated. A comparison and overall evaluation of the three types of ceramic heaters and temperature range determination at which the particulate matter in the MHD exhaust gas is estimated to be a dry powder are presented.