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Sample records for active electron approximation

  1. Single-Active-Electron Approximation for Describing Molecules in Ultrashort Laser Pulses

    NASA Astrophysics Data System (ADS)

    Saenz, Alejandro; Awasthi, Manohar; Vanne, Yulian; Castro, Alberto; Decleva, Piero

    2008-05-01

    A numerical approach that allows for the solution of the time-dependent Schr"odinger equation (TDSE) describing molecules exposed to intense short laser pulses was developed. The molecular response to the strong field is described within the single-active electron approximation (SAE). The method is applied to molecular hydrogen and the validity of the SAE is investigated by comparing the ionization and electronic excitation yields to full two-electron solutions of the TDSE. The present results are also used to investigate the validity of approximate SAE methods like the molecular Ammosov-Delone-Krainov and the strong-field approximation. Finally, results for larger molecules like O2, N2, and C2H2 (acetylene) are presented.

  2. Estimation of the outer-sphere contribution to the activation volume for electron exchange reactions using the mean spherical approximation

    NASA Astrophysics Data System (ADS)

    Takagi, Hideo D.; Swaddle, Thomas W.

    1996-01-01

    The outer-sphere contribution to the volume of activation of homogeneous electron exchange reactions is estimated for selected solvents on the basis of the mean spherical approximation (MSA), and the calculated values are compared with those estimated by the Strank-Hush-Marcus (SHM) theory and with activation volumes obtained experimentally for the electron exchange reaction between tris(hexafluoroacetylacetonato)ruthenium(III) and -(II) in acetone, acetonitrile, methanol and chloroform. The MSA treatment, which recognizes the molecular nature of the solvent, does not improve significantly upon the continuous-dielectric SHM theory, which represents the experimental data adequately for the more polar solvents.

  3. 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.

  4. Gutzwiller approximation in strongly correlated electron systems

    NASA Astrophysics Data System (ADS)

    Li, Chunhua

    Gutzwiller wave function is an important theoretical technique for treating local electron-electron correlations nonperturbatively in condensed matter and materials physics. It is concerned with calculating variationally the ground state wave function by projecting out multi-occupation configurations that are energetically costly. The projection can be carried out analytically in the Gutzwiller approximation that offers an approximate way of calculating expectation values in the Gutzwiller projected wave function. This approach has proven to be very successful in strongly correlated systems such as the high temperature cuprate superconductors, the sodium cobaltates, and the heavy fermion compounds. In recent years, it has become increasingly evident that strongly correlated systems have a strong propensity towards forming inhomogeneous electronic states with spatially periodic superstrutural modulations. A good example is the commonly observed stripes and checkerboard states in high- Tc superconductors under a variety of conditions where superconductivity is weakened. There exists currently a real challenge and demand for new theoretical ideas and approaches that treats strongly correlated inhomogeneous electronic states, which is the subject matter of this thesis. This thesis contains four parts. In the first part of the thesis, the Gutzwiller approach is formulated in the grand canonical ensemble where, for the first time, a spatially (and spin) unrestricted Gutzwiller approximation (SUGA) is developed for studying inhomogeneous (both ordered and disordered) quantum electronic states in strongly correlated electron systems. The second part of the thesis applies the SUGA to the t-J model for doped Mott insulators which led to the discovery of checkerboard-like inhomogeneous electronic states competing with d-wave superconductivity, consistent with experimental observations made on several families of high-Tc superconductors. In the third part of the thesis, new

  5. Approximate active fault detection and control

    NASA Astrophysics Data System (ADS)

    Škach, Jan; Punčochář, Ivo; Šimandl, Miroslav

    2014-12-01

    This paper deals with approximate active fault detection and control for nonlinear discrete-time stochastic systems over an infinite time horizon. Multiple model framework is used to represent fault-free and finitely many faulty models. An imperfect state information problem is reformulated using a hyper-state and dynamic programming is applied to solve the problem numerically. The proposed active fault detector and controller is illustrated in a numerical example of an air handling unit.

  6. Condensed phase electron transfer beyond the Condon approximation

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

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

  7. Approximating ambient D-region electron densities using dual-beam HF heating experiments at the high-frequency Active Auroral Research Program (HAARP)

    NASA Astrophysics Data System (ADS)

    Agrawal, Divya

    Dual-beam ELF/VLF wave generation experiments performed at the High-frequency Active Auroral Research Program (HAARP) HF transmitter in Gakona, Alaska are critically compared with the predictions of a newly developed ionospheric high frequency (HF) heating model that accounts for the simultaneous propagation and absorption of multiple HF beams. The dual-beam HF heating experiments presented herein consist of two HF beams transmitting simultaneously: one amplitude modulated (AM) HF beam modulates the conductivity of the lower ionosphere in the extremely low frequency (ELF, 30 Hz to 3 kHz) and/or very low frequency (VLF, 3 kHz to 30 kHz) band while a second HF beam broadcasts a continuous waveform (CW) signal, modifying the efficiency of ELF/VLF conductivity modulation and thereby the efficiency of ELF/VLF wave generation. Ground-based experimental observations are used together with the predictions of the theoretical model to identify the property of the received ELF/VLF wave that is most sensitive to the effects of multi-beam HF heating, and that property is determined to be the ELF/VLF signal magnitude. The dependence of the generated ELF/VLF wave magnitude on several HF transmission parameters (HF power, HF frequency, and modulation waveform) is then experimentally measured and analyzed within the context of the multi-beam HF heating model. For all cases studied, the received ELF/VLF wave magnitude as a function of transmission parameter is analyzed to identify the dependence on the ambient D-region electron density (Ne) and/or electron temperature ( Te), in turn identifying the HF transmission parameters that provide significant independent information regarding the ambient conditions of the D-region ionosphere. A theoretical analysis is performed to determine the conditions under which the effects of Ne and Te can be decoupled, and the results of this analysis are applied to identify an electron density profile that can reproduce the unusually high level of ELF

  8. No surprise in the first Born approximation for electron scattering.

    PubMed

    Lentzen, M

    2014-01-01

    In a recent article it is argued that the far-field expansion of electron scattering, a pillar of electron diffraction theory, is wrong (Treacy and Van Dyck, 2012). It is further argued that in the first Born approximation of electron scattering the intensity of the electron wave is not conserved to first order in the scattering potential. Thus a "mystery of the missing phase" is investigated, and the supposed flaw in scattering theory is seeked to be resolved by postulating a standing spherical electron wave (Treacy and Van Dyck, 2012). In this work we show, however, that these theses are wrong. A review of the essential parts of scattering theory with careful checks of the underlying assumptions and limitations for high-energy electron scattering yields: (1) the traditional form of the far-field expansion, comprising a propagating spherical wave, is correct; (2) there is no room for a missing phase; (3) in the first Born approximation the intensity of the scattered wave is conserved to first order in the scattering potential. The various features of high-energy electron scattering are illustrated by wave-mechanical calculations for an explicit target model, a Gaussian phase object, and for a Si atom, considering the geometric conditions in high-resolution transmission electron microscopy.

  9. Dynamical nonlocal coherent-potential approximation for itinerant electron magnetism.

    PubMed

    Rowlands, D A; Zhang, Yu-Zhong

    2014-11-26

    A dynamical generalisation of the nonlocal coherent-potential approximation is derived based upon the functional integral approach to the interacting electron problem. The free energy is proven to be variational with respect to the self-energy provided a self-consistency condition on a cluster of sites is satisfied. In the present work, calculations are performed within the static approximation and the effect of the nonlocal physics on the formation of the local moment state in a simple model is investigated. The results reveal the importance of the dynamical correlations.

  10. Jacob's ladder of approximations to paraxial dynamic electron scattering

    NASA Astrophysics Data System (ADS)

    Lubk, A.; Rusz, J.

    2015-12-01

    Dynamical scattering theory describes the dominant scattering process of beam electrons at targets in the transmission electron microscope (TEM). Hence, practically every quantitative TEM study has to consider its ramifications, typically by some approximate modeling. Here, we elaborate on a hierarchy within the various approximations focusing on the two principal approaches used in practice, Bloch wave and multislice. We reveal characteristic differences in the capability of these methods to reproduce the correct local propagation of the wave function, while convergent results are obtained over larger propagation distances. We investigate the dependency of local variations of the wave function on the atomic number of the atomic scatterers and discuss their significance for, e.g., inelastic scattering.

  11. Electron Scattering on a Magnetic Skyrmion in the Nonadiabatic Approximation.

    PubMed

    Denisov, K S; Rozhansky, I V; Averkiev, N S; Lähderanta, E

    2016-07-08

    We present a theory of electron scattering on a magnetic Skyrmion for the case when the exchange interaction is moderate so that the adiabatic approximation and the Berry phase approach are not applicable. The theory explains the appearance of a topological Hall current in the systems with magnetic Skyrmions, the special importance of which is its applicability to dilute magnetic semiconductors with a weak exchange interaction.

  12. Approximation of Engine Casing Temperature Constraints for Casing Mounted Electronics

    NASA Technical Reports Server (NTRS)

    Kratz, Jonathan; Culley, Dennis; Chapman, Jeffryes

    2016-01-01

    The performance of propulsion engine systems is sensitive to weight and volume considerations. This can severely constrain the configuration and complexity of the control system hardware. Distributed Engine Control technology is a response to these concerns by providing more flexibility in designing the control system, and by extension, more functionality leading to higher performing engine systems. Consequently, there can be a weight benefit to mounting modular electronic hardware on the engine core casing in a high temperature environment. This paper attempts to quantify the in-flight temperature constraints for engine casing mounted electronics. In addition, an attempt is made at studying heat soak back effects. The Commercial Modular Aero Propulsion System Simulation 40k (C-MAPSS40k) software is leveraged with real flight data as the inputs to the simulation. A two-dimensional (2-D) heat transfer model is integrated with the engine simulation to approximate the temperature along the length of the engine casing. This modification to the existing C-MAPSS40k software will provide tools and methodologies to develop a better understanding of the requirements for the embedded electronics hardware in future engine systems. Results of the simulations are presented and their implications on temperature constraints for engine casing mounted electronics is discussed.

  13. Electron correlation within the relativistic no-pair approximation

    NASA Astrophysics Data System (ADS)

    Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa.; Dyall, Kenneth G.; Saue, Trond

    2016-08-01

    This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying

  14. Electron correlation within the relativistic no-pair approximation.

    PubMed

    Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa; Dyall, Kenneth G; Saue, Trond

    2016-08-21

    This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying

  15. Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations

    NASA Astrophysics Data System (ADS)

    Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao

    2014-12-01

    In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N4). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as < hat{S}2rangle are also developed and tested.

  16. Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations

    SciTech Connect

    Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao

    2014-12-07

    In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N{sup 4}). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as 〈S{sup ^2}〉 are also developed and tested.

  17. Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations.

    PubMed

    Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao

    2014-12-07

    In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N(4)). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as ⟨Ŝ(2)⟩ are also developed and tested.

  18. Approximate ab initio calculations of electronic structure of amorphous silicon

    NASA Astrophysics Data System (ADS)

    Durandurdu, M.; Drabold, D. A.; Mousseau, N.

    2000-12-01

    We report on ab initio calculations of electronic states of two large and realistic models of amorphous silicon generated using a modified version of the Wooten-Winer-Weaire algorithm and relaxed, in both cases, with a Keating and a modified Stillinger-Weber potentials. The models have no coordination defects and a very narrow bond-angle distribution. We compute the electronic density-of-states and pay particular attention to the nature of the band-tail states around the electronic gap. All models show a large and perfectly clean optical gap and realistic Urbach tails. Based on these results and the extended quasi-one-dimensional stringlike structures observed for certain eigenvalues in the band tails, we postulate that the generation of model a-Si without localized states might be achievable under certain circumstances.

  19. Electron Ionization Cross Sections in the Distorted-Wave Approximation.

    DTIC Science & Technology

    1980-06-18

    solution T(rl, r2 ) of the Schr ~ dinger equation is not known. Moreover, it is difficult to satisfy condition (9) for effective charges Z and Z’ as... computing time . It is therefore suitable for a production of large number of data needed in the analysis and interpretation of hot plasmas in laboratory...goal was to develop an approximation based on the quantum-mechanical approach to the collision problem, simple enough so that it would be suitable

  20. A correlated-polaron electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Parkhill, John A.; Markovich, Thomas; Tempel, David G.; Aspuru-Guzik, Alan

    2012-12-01

    In this work, we develop an approach to treat correlated many-electron dynamics, dressed by the presence of a finite-temperature harmonic bath. Our theory combines a small polaron transformation with the second-order time-convolutionless master equation and includes both electronic and system-bath correlations on equal footing. Our theory is based on the ab initio Hamiltonian, and is thus well-defined apart from any phenomenological choice of basis states or electronic system-bath coupling model. The equation-of-motion for the density matrix we derive includes non-Markovian and non-perturbative bath effects and can be used to simulate environmentally broadened electronic spectra and dissipative dynamics, which are subjects of recent interest. The theory also goes beyond the adiabatic Born-Oppenheimer approximation, but with computational cost scaling such as the Born-Oppenheimer approach. Example propagations with a developmental code are performed, demonstrating the treatment of electron-correlation in absorption spectra, vibronic structure, and decay in an open system. An untransformed version of the theory is also presented to treat more general baths and larger systems.

  1. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation.

    PubMed

    Parkhill, John A; Markovich, Thomas; Tempel, David G; Aspuru-Guzik, Alan

    2012-12-14

    In this work, we develop an approach to treat correlated many-electron dynamics, dressed by the presence of a finite-temperature harmonic bath. Our theory combines a small polaron transformation with the second-order time-convolutionless master equation and includes both electronic and system-bath correlations on equal footing. Our theory is based on the ab initio Hamiltonian, and is thus well-defined apart from any phenomenological choice of basis states or electronic system-bath coupling model. The equation-of-motion for the density matrix we derive includes non-markovian and non-perturbative bath effects and can be used to simulate environmentally broadened electronic spectra and dissipative dynamics, which are subjects of recent interest. The theory also goes beyond the adiabatic Born-Oppenheimer approximation, but with computational cost scaling such as the Born-Oppenheimer approach. Example propagations with a developmental code are performed, demonstrating the treatment of electron-correlation in absorption spectra, vibronic structure, and decay in an open system. An untransformed version of the theory is also presented to treat more general baths and larger systems.

  2. Chasing the limits of the one electron approximation

    SciTech Connect

    Kędziera, Dariusz; Mentel, Łukasz M.

    2014-10-06

    Rapid progress in the development of computational methods for quantum chemistry is not properly balanced by the development of basis sets. Even in the case of few-electron systems it is hard to find basis set which are able to reproduce the ECG benchmarks with the mhartree accuracy. In this paper we show early work on improvements of the basis sets for small atomic and molecular systems. As a starting point the ground state of lithium atom and the lowest states of lithium dimer will be investigated. The exploratory optimization of the exponents of primitive gaussians will be based on even tempered scheme combined with CISD method.

  3. Electronic structures of doped BaFe2As2 materials: virtual crystal approximation versus super-cell approach

    NASA Astrophysics Data System (ADS)

    Sen, Smritijit; Ghosh, Haranath

    2016-12-01

    Using virtual crystal approximation and super-cell methods for doping, a detailed comparative study of electronic structures of various doped BaFe2As2 materials by first principles simulations is presented. Electronic structures remain unaltered for both the methods in case of passive site doping but in case of active site doping, the electronic structure for virtual crystal approximation method differ from that of the super-cell method specially in the higher doping concentrations. For example, both of these methods give rise to a similar density of states and band structures in case of hole doping (replacing K in place of Ba) and isovalent P doping on As site. But in case of electron doped (Co in place of Fe) systems with higher doping concentration, electronic structures calculated using virtual crystal approximation approach deviates from that of the super-cell method. On the other hand, in case of low isovalent Ru doping at the Fe site implemented by virtual crystal approximation, one acquires an extra shift in the chemical potential in comparison to that for the super-cell method. This shift may be utilized to predict the correct electronic structure as well as the calculated Fermi surfaces within virtual crystal approximation. But for higher Ru (that has different electronic configuration than Fe) doping concentration, simple shifting of chemical potential fails, the calculated electronic structure via virtual crystal approximation approach is very different from that by the super-cell formalism.

  4. Excitation energies from extended random phase approximation employed with approximate one- and two-electron reduced density matrices

    NASA Astrophysics Data System (ADS)

    Chatterjee, Koushik; Pernal, Katarzyna

    2012-11-01

    Starting from Rowe's equation of motion we derive extended random phase approximation (ERPA) equations for excitation energies. The ERPA matrix elements are expressed in terms of the correlated ground state one- and two-electron reduced density matrices, 1- and 2-RDM, respectively. Three ways of obtaining approximate 2-RDM are considered: linearization of the ERPA equations, obtaining 2-RDM from density matrix functionals, and employing 2-RDM corresponding to an antisymmetrized product of strongly orthogonal geminals (APSG) ansatz. Applying the ERPA equations with the exact 2-RDM to a hydrogen molecule reveals that the resulting ^1Σ _g^+ excitation energies are not exact. A correction to the ERPA excitation operator involving some double excitations is proposed leading to the ERPA2 approach, which employs the APSG one- and two-electron reduced density matrices. For two-electron systems ERPA2 satisfies a consistency condition and yields exact singlet excitations. It is shown that 2-RDM corresponding to the APSG theory employed in the ERPA2 equations yields excellent singlet excitation energies for Be and LiH systems, and for the N2 molecule the quality of the potential energy curves is at the coupled cluster singles and doubles level. ERPA2 nearly satisfies the consistency condition for small molecules that partially explains its good performance.

  5. Versatility of Approximating Single-Particle Electron Microscopy Density Maps Using Pseudoatoms and Approximation-Accuracy Control

    PubMed Central

    2016-01-01

    Three-dimensional Gaussian functions have been shown useful in representing electron microscopy (EM) density maps for studying macromolecular structure and dynamics. Methods that require setting a desired number of Gaussian functions or a maximum number of iterations may result in suboptimal representations of the structure. An alternative is to set a desired error of approximation of the given EM map and then optimize the number of Gaussian functions to achieve this approximation error. In this article, we review different applications of such an approach that uses spherical Gaussian functions of fixed standard deviation, referred to as pseudoatoms. Some of these applications use EM-map normal mode analysis (NMA) with elastic network model (ENM) (applications such as predicting conformational changes of macromolecular complexes or exploring actual conformational changes by normal-mode-based analysis of experimental data) while some other do not use NMA (denoising of EM density maps). In applications based on NMA and ENM, the advantage of using pseudoatoms in EM-map coarse-grain models is that the ENM springs are easily assigned among neighboring grains thanks to their spherical shape and uniformed size. EM-map denoising based on the map coarse-graining was so far only shown using pseudoatoms as grains. PMID:28097146

  6. Exchange correction to electron-hydrogen-molecule scattering cross section in the Glauber approximation

    NASA Astrophysics Data System (ADS)

    Narasimham, V. L.; Ramachandran, A. S.; Warke, C. S.

    1981-02-01

    The exchange correction to the differential scattering cross section for the electron-hydrogen-molecule scattering is derived. In the independent scattering center and Glauber approximation our expressions do not agree with those used in the published literature. The overall agreement between the calculated and the measured cross sections improves at higher angles and lower incident electron energies, where the exchange contribution is important.

  7. Born Hartree Bethe approximation in the theory of inelastic electron molecule scattering

    NASA Astrophysics Data System (ADS)

    Kretinin, I. Yu; Krisilov, A. V.; Zon, B. A.

    2008-11-01

    We propose a new approximation in the theory of inelastic electron atom and electron molecule scattering. Taking into account the completeness property of atomic and molecular wavefunctions, considered in the Hartree approximation, and using Bethe's parametrization for electronic excitations during inelastic collisions via the mean excitation energy, we show that the calculation of the inelastic total integral cross-sections (TICS), in the framework of the first Born approximation, involves only the ground-state wavefunction. The final analytical formula obtained for the TICS, i.e. for the sum of elastic and inelastic ones, contains no adjusting parameters. Calculated TICS for electron scattering by light atoms and molecules (He, Ne, and H2) are in good agreement within the experimental data; results show asymptotic coincidence for heavier ones (Ar, Kr, Xe and N2).

  8. Beyond the effective mass approximation: A predictive theory of the nonlinear optical response of conduction electrons

    NASA Astrophysics Data System (ADS)

    Yu, Shukai; Heffernan, Kate H.; Talbayev, Diyar

    2017-03-01

    We present an experimental and computational study of the nonlinear optical response of conduction electrons to intense terahertz (THz) electric field. Our observations (saturable absorption and an amplitude-dependent group refractive index) can be understood on the qualitative level as the breakdown of the effective mass approximation. However, a predictive theoretical description of the nonlinear THz propagation has been missing. We propose a model based on the semiclassical electron dynamics, a realistic band structure, and the free electron Drude parameters to accurately calculate the experimental observables in InSb. Our results open a path to modeling of the conduction-electron optical nonlinearity that governs the THz propagation in semiconductors.

  9. Explicit approximations for strictly nonlinear oscillators with slowly varying parameters with applications to free electron lasers

    NASA Astrophysics Data System (ADS)

    Kevorkian, J.; Li, Y. P.

    1987-08-01

    The first part of this paper summarizes the mathematical modeling of free electron lasers (FEL), and the remainder concerns general perturbation methods for solving free electron laser (FEL) and other strictly nonlinear oscillatory problems with slowly varying parameters and small perturbations. We review and compare the methods of Kuzmak-Luke and of near-identity averaging transformations. In order to implement the calculation of explicit solutions we develop two approximation schemes. The first involves use of finite Fourier series to present either the leading approximation of the solution or the transformation of the governing equations to a standard form appropriate for the method of averaging. In the second scheme we fit a cubic polynomial to the potential such that the leading approximation is expressible in terms of elliptic functions. The ideas are illustrated with a number of examples which are also solved numerically to assess the accuracy of the various approximations.

  10. Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms

    NASA Astrophysics Data System (ADS)

    Cioslowski, Jerzy; Piris, Mario; Matito, Eduard

    2015-12-01

    A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a stringent validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising some standard set, the present approach not only uncovers the flaws and patent failures of the functionals but, even more importantly, also allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming and thus is particularly suitable for rapid screening of new functionals.

  11. Total Born approximation cross sections for single electron loss by atoms and ions colliding with atoms

    NASA Technical Reports Server (NTRS)

    Rule, D. W.

    1977-01-01

    The first born approximation (FBA) is applied to the calculation of single electron loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions were used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors were used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge was explored in the case of hydrogen-like ions. Scaling of the cross section with respect to the target nuclear charge for electron loss by Fe (+25) in collision with neutral atoms ranging from H to Fe is also examined. These results were compared to those of the binary encounter approximation and to the FBA for the case of ionization by completely stripped target ions.

  12. Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms

    SciTech Connect

    Cioslowski, Jerzy; Piris, Mario; Matito, Eduard

    2015-12-07

    A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a stringent validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising some standard set, the present approach not only uncovers the flaws and patent failures of the functionals but, even more importantly, also allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming and thus is particularly suitable for rapid screening of new functionals.

  13. Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation

    PubMed Central

    Gidopoulos, Nikitas I.; Gross, E. K. U.

    2014-01-01

    A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system of electrons and nuclei can be written, without approximation, as a Born–Oppenheimer (BO)-type product of a nuclear wave function, X(R), and an electronic one, ΦR(r), which depends parametrically on the nuclear configuration R. From the variational principle, we deduce formally exact equations for ΦR(r) and X(R). The algebraic structure of the exact nuclear equation coincides with the corresponding one in the adiabatic approximation. The electronic equation, however, contains terms not appearing in the adiabatic case, which couple the electronic and the nuclear wave functions and account for the electron–nuclear correlation beyond the BO level. It is proposed that these terms can be incorporated using an optimized local effective potential. PMID:24516183

  14. A one-electron approximation to domain-averaged Fermi hole analysis.

    PubMed

    Cooper, David L; Ponec, Robert

    2008-03-07

    In general, full domain-averaged Fermi hole (DAFH) analysis for correlated wavefunctions requires explicit use of the correlated pair density, but such a quantity is not always readily available. We propose instead a simple one-electron approximation, which we call pseudo-DAFH or pDAFH, and which requires instead only the natural orbitals (and their occupation numbers). From comparisons of the DAFH and pDAFH modes of analysis for the bond dissociation processes in H2, N2 and LiH, as well as for the electronic structure of more complex bonding patterns, such as in CH2Li2 and Li4, we conclude that pDAFH analysis could indeed prove to be very useful when the correlated pair density is not available. Detailed comparisons are also presented of values of the shared-electron distribution index (SEDI), a proposed one-electron approximation to it (pSEDI) and a generalized Wiberg index.

  15. Second-order Born approximation for the ionization of molecules by electron and positron impact

    SciTech Connect

    Dal Cappello, C.; Rezkallah, Z.; Houamer, S.; Charpentier, I.; Hervieux, P. A.; Ruiz-Lopez, M. F.; Dey, R.; Roy, A. C.

    2011-09-15

    Second-order Born approximation is applied to study the ionization of molecules. The initial and final states are described by single-center wave functions. For the initial state a Gaussian wave function is used while for the ejected electron it is a distorted wave. Results of the present model are compared with recent (e,2e) experiments on the water molecule. Preliminary results are also presented for the ionization of the thymine molecule by electrons and positrons.

  16. Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory.

    PubMed

    Peach, Michael J G; Teale, Andrew M; Helgaker, Trygve; Tozer, David J

    2015-11-10

    Plots of electronic energy vs electron number, determined using approximate density functional theory (DFT) and Hartree-Fock theory, are typically piecewise convex and piecewise concave, respectively. The curves also commonly exhibit a minimum and maximum, respectively, in the neutral → anion segment, which lead to positive DFT anion HOMO energies and positive Hartree-Fock neutral LUMO energies. These minima/maxima are a consequence of using basis sets that are local to the system, preventing fractional electron loss. Ground-state curves are presented that illustrate the idealized behavior that would occur if the basis set were to be modified to enable fractional electron loss without changing the description in the vicinity of the system. The key feature is that the energy cannot increase when the electron number increases, so the slope cannot be anywhere positive, meaning frontier orbital energies cannot be positive. For the convex (DFT) case, the idealized curve is flat beyond a critical electron number such that any additional fraction of an electron added to the system is unbound. The anion HOMO energy is zero. For the concave (Hartree-Fock) case, the idealized curve is flat up to some critical electron number, beyond which it curves down to the anion energy. A minimum fraction of an electron is required before any binding occurs, but beyond that, the full fraction abruptly binds. The neutral LUMO energy is zero. Approximate DFT and Hartree-Fock results are presented for the F → F(-) segment, and results approaching the idealized behavior are recovered for highly diffuse basis sets. It is noted that if a DFT calculation using a highly diffuse basis set yields a negative LUMO energy then a fraction of an electron must bind and the electron affinity must be positive, irrespective of whether an electron binds experimentally. This is illustrated by calculations on Ne → Ne(-).

  17. Analysis of approximations used in calculations of radiative corrections to electron-proton scattering cross section

    NASA Astrophysics Data System (ADS)

    Gerasimov, R. E.; Fadin, V. S.

    2015-01-01

    An analysis of approximations used in calculations of radiative corrections to electron-proton scattering cross section is presented. We investigate the difference between the relatively recent Maximon and Tjon result and the Mo and Tsai result, which was used in the analysis of experimental data. We also discuss the proton form factors ratio dependence on the way we take into account radiative corrections.

  18. Analysis of approximations used in calculations of radiative corrections to electron-proton scattering cross section

    SciTech Connect

    Gerasimov, R. E. Fadin, V. S.

    2015-01-15

    An analysis of approximations used in calculations of radiative corrections to electron-proton scattering cross section is presented. We investigate the difference between the relatively recent Maximon and Tjon result and the Mo and Tsai result, which was used in the analysis of experimental data. We also discuss the proton form factors ratio dependence on the way we take into account radiative corrections.

  19. Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation

    NASA Astrophysics Data System (ADS)

    Rittmeyer, Simon P.; Meyer, Jörg; Juaristi, J. Iñaki; Reuter, Karsten

    2015-07-01

    We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for intramolecular contributions and overcomes the systematic underestimation of the nonadiabatic losses obtained within the prevalent independent-atom approximation. The quantitative agreement obtained with theoretical and experimental benchmark data suggests the LDFA-AIM scheme as an efficient and reliable approach to account for electronic dissipation in ab initio molecular dynamics simulations of surface chemical reactions.

  20. Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions.

    PubMed

    Neuhauser, Daniel; Rabani, Eran; Baer, Roi

    2013-04-04

    A fast method is developed for calculating the random phase approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix, and the trace is taken by a stochastic approach using random perturbation vectors. For a fixed statistical error in the total energy per electron, the method scales, at most, quadratically with the system size; however, in practice, due to self-averaging, it requires less statistical sampling as the system grows, and the performance is close to linear scaling. We demonstrate the method by calculating the RPA correlation energy for cadmium selenide and silicon nanocrystals with over 1500 electrons. We find that the RPA correlation energies per electron are largely independent of the nanocrystal size. In addition, we show that a correlated sampling technique enables calculation of the energy difference between two slightly distorted configurations with scaling and a statistical error similar to that of the total energy per electron.

  1. The second Born approximation for the double ionization of N2 by electron impact

    NASA Astrophysics Data System (ADS)

    Lamy, P.; Dal Cappello, C.; Charpentier, I.; Ruiz-Lopez, M. F.; Hervieux, P. A.

    2016-07-01

    In their (e,3e) and (e,3-1e) experiments of the double ionization (DI) of the outermost orbital of N2, Li et al (2012 J. Phys. B: At. Mol. Opt. Phys. 45 135201) recently showed that the process is largely dominated by a two-step-2 mechanism, which is a double interaction of the incident electron with the target. From a theoretical point of view, this should entail the use of the second Born approximation. In the past, very few theoretical calculations had been carried out this way because it requires a difficult numerical triple integration. We propose here to take into account the second Born approximation for the DI of N2 by using the closure approximation. The initial state is described by a single-center wave function derived from the usual multi-center wave function obtained in the self-consistent-field Hartree-Fock method using the linear combination of atomic orbitals-molecular orbital (LCAO-MO) approximation. The final state describes the interaction between each of the ejected electrons and the target by a Coulomb wave and the interaction between the two ejected electrons with the use of the Gamow factor. We calculate differential cross sections using the same kinematic conditions as Li et al (intermediate incident energy about 600 eV) for (e,3e) and (e,3-1e) DI of N2. The results show that the model does not allow a shift of the variation of the four-fold differential cross section near the momentum transfer to be obtained nor its opposite when we include the contribution given by the second Born approximation, as in (e,3-1e) experiments.

  2. Scattering of twisted electron wave packets by atoms in the Born approximation

    NASA Astrophysics Data System (ADS)

    Karlovets, D. V.; Kotkin, G. L.; Serbo, V. G.; Surzhykov, A.

    2017-03-01

    The potential scattering of electrons carrying nonzero quanta of the orbital angular momentum (OAM) is studied in a framework of the generalized Born approximation, developed in our recent paper [D. V. Karlovets, G. L. Kotkin, and V. G. Serbo, Phys. Rev. A 92, 052703 (2015), 10.1103/PhysRevA.92.052703]. We treat these so-called twisted electrons as spatially localized wave packets. The simple and convenient expressions are derived for a number of scattering events in collision of such a vortex electron with a single potential, located at a given impact parameter with respect to the wave packet's axis. The more realistic scenarios are also considered with either localized (mesoscopic) targets or infinitely wide (macroscopic) ones that consist of randomly distributed atoms. Dependence of the electron-scattering pattern on the size and on the relative position of the target is studied in detail for all three scenarios of the single-potential, mesoscopic, and macroscopic targets made of hydrogen in the ground 1 s state. The results demonstrate that the angular distribution of the outgoing electrons can be very sensitive to the OAM and to kinematic parameters of the focused twisted beams, as well as to composition of the target. Scattering of vortex electrons by atoms can, therefore, serve as a valuable tool for diagnostics of such beams.

  3. Effects of model approximations for electron, hole, and photon transport in swift heavy ion tracks

    NASA Astrophysics Data System (ADS)

    Rymzhanov, R. A.; Medvedev, N. A.; Volkov, A. E.

    2016-12-01

    The event-by-event Monte Carlo code, TREKIS, was recently developed to describe excitation of the electron subsystems of solids in the nanometric vicinity of a trajectory of a nonrelativistic swift heavy ion (SHI) decelerated in the electronic stopping regime. The complex dielectric function (CDF) formalism was applied in the used cross sections to account for collective response of a matter to excitation. Using this model we investigate effects of the basic assumptions on the modeled kinetics of the electronic subsystem which ultimately determine parameters of an excited material in an SHI track. In particular, (a) effects of different momentum dependencies of the CDF on scattering of projectiles on the electron subsystem are investigated. The 'effective one-band' approximation for target electrons produces good coincidence of the calculated electron mean free paths with those obtained in experiments in metals. (b) Effects of collective response of a lattice appeared to dominate in randomization of electron motion. We study how sensitive these effects are to the target temperature. We also compare results of applications of different model forms of (quasi-) elastic cross sections in simulations of the ion track kinetics, e.g. those calculated taking into account optical phonons in the CDF form vs. Mott's atomic cross sections. (c) It is demonstrated that the kinetics of valence holes significantly affects redistribution of the excess electronic energy in the vicinity of an SHI trajectory as well as its conversion into lattice excitation in dielectrics and semiconductors. (d) It is also shown that induced transport of photons originated from radiative decay of core holes brings the excess energy faster and farther away from the track core, however, the amount of this energy is relatively small.

  4. Electronic viscosity in a quantum well: A test for the local-density approximation

    NASA Astrophysics Data System (ADS)

    D'Agosta, Roberto; di Ventra, Massimiliano; Vignale, Giovanni

    2007-07-01

    In the local-density approximation (LDA) for electronic time-dependent current-density-functional theory, many-body effects are described in terms of the viscoelastic constants of the homogeneous three-dimensional electron gas. In this paper, we critically examine the applicability of the three-dimensional LDA to the calculation of the viscous damping of one-dimensional collective oscillations of angular frequency ω in a quasi-two-dimensional quantum well. We calculate the effective viscosity ζ(ω) from perturbation theory in the screened Coulomb interaction and compare it with the commonly used three-dimensional LDA viscosity Y(ω) . Significant differences are found. At low frequency, Y(ω) is dominated by a shear term, which is absent in ζ(ω) . At high frequency, ζ(ω) and Y(ω) exhibit different power-law behaviors ( ω-3 and ω-5/2 , respectively), reflecting different spectral densities of electron-hole excitations in two and three dimensions. These findings demonstrate the need for better approximations for the exchange-correlation stress tensor in specific systems where the use of the three-dimensional functionals may lead to unphysical results.

  5. Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems.

    PubMed

    Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael; Rubio, Angel

    2017-03-09

    In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer between potential energy surfaces. This work at the interface of quantum chemistry and quantum optics paves the way for the full ab-initio description of matter-photon systems.

  6. Compton scattering cross section for inner-shell electrons in the relativistic impulse approximation

    NASA Astrophysics Data System (ADS)

    Stutz, G. E.

    2014-01-01

    Total Compton scattering cross sections and inelastic scattering factors for bound electron states of several elements have been evaluated in the framework of the relativistic impulse approximation (RIA). The accuracy of different approximate expressions for the singly differential cross section within the RIA is discussed. Accurate evaluations of bound state scattering factors require the use of the full RIA expression. Compton scattering from K-shell electrons dominates over the photoelectric absorption at higher energies. Energy values at which the Compton interaction become the main process of creation of K-shell vacancies are assessed. The role of binding effects in Compton processes at lower energies are clearly evidenced by the computed total cross sections. Calculated K-shell ionization total cross sections, defined as the sum of the photoelectric absorption and the Compton scattering cross sections, are in good agreement with available experimental data. The total Compton cross section for the 2s atomic orbital exhibits a shoulder-like structure, which can be traced back to the node structure of the 2s wave function.

  7. Generalized gradient approximation for the exchange-correlation hole of a many-electron system

    SciTech Connect

    Perdew, J.P.; Burke, K.; Wang, Y.

    1996-12-01

    We construct a generalized gradient approximation (GGA) for the density {ital n}{sub xc}({ital r},{ital r}+{ital u}) at position {ital r}+{ital u} of the exchange-correlation hole surrounding an electron at {ital r}, or more precisely for its system and spherical average {l_angle}{ital n}{sub xc}({ital u}){r_angle}=(4{pi}){sup {minus}1}{integral}{ital d}{Omega}{sub {ital u}}{ital N}{sup {minus}1}{integral}{ital d}{sup 3}{ital r} {ital n}({ital r}){ital n}{sub xc}({ital r},{ital r}+{ital u}). Starting from the second-order density gradient expansion, which involves the local spin densities {ital n}{sub {up_arrow}}({ital r}),{ital n}{sub {down_arrow}}({ital r}) and their gradients {nabla}{ital n}{sub {up_arrow}}({ital r}),{nabla}{ital n}{sub {down_arrow}}({ital r}), we cut off the spurious large-{ital u} contributions to restore those exact conditions on the hole that the local spin density (LSD) approximation respects. Our GGA hole recovers the Perdew-Wang 1991 and Perdew-Burke-Ernzerhof GGA{close_quote}s for the exchange-correlation energy, which therefore respect the same powerful hole constraints as LSD. When applied to real systems, our hole model provides a more detailed test of these energy functionals, and also predicts the observable electron-electron structure factor. {copyright} {ital 1996 The American Physical Society.}

  8. Breaking the rotating wave approximation for a strongly driven dressed single-electron spin

    NASA Astrophysics Data System (ADS)

    Laucht, Arne; Simmons, Stephanie; Kalra, Rachpon; Tosi, Guilherme; Dehollain, Juan P.; Muhonen, Juha T.; Freer, Solomon; Hudson, Fay E.; Itoh, Kohei M.; Jamieson, David N.; McCallum, Jeffrey C.; Dzurak, Andrew S.; Morello, Andrea

    2016-10-01

    We investigate the dynamics of a strongly driven microwave-dressed donor-bound electron spin qubit in silicon. A resonant oscillating magnetic field B1 is used to dress the electron spin and create a new quantum system with a level splitting proportional to B1. The dressed two-level system can then be driven by modulating the detuning Δ ν between the microwave source frequency νMW and the electron spin transition frequency νe at the frequency of the level splitting. The resulting dressed qubit Rabi frequency ΩR ρ is defined by the modulation amplitude, which can be made comparable to the level splitting using frequency modulation on the microwave source. This allows us to investigate the regime where the rotating wave approximation breaks down without requiring microwave power levels that would be incompatible with a cryogenic environment. We observe clear deviations from normal Rabi oscillations and can numerically simulate the time evolution of the states in excellent agreement with the experimental data.

  9. 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

  10. Effect of initial phase on error in electron energy obtained using paraxial approximation for a focused laser pulse in vacuum

    SciTech Connect

    Singh, Kunwar Pal; Arya, Rashmi; Malik, Anil K.

    2015-09-14

    We have investigated the effect of initial phase on error in electron energy obtained using paraxial approximation to study electron acceleration by a focused laser pulse in vacuum using a three dimensional test-particle simulation code. The error is obtained by comparing the energy of the electron for paraxial approximation and seventh-order correction description of the fields of Gaussian laser. The paraxial approximation predicts wrong laser divergence and wrong electron escape time from the pulse which leads to prediction of higher energy. The error shows strong phase dependence for the electrons lying along the axis of the laser for linearly polarized laser pulse. The relative error may be significant for some specific values of initial phase even at moderate values of laser spot sizes. The error does not show initial phase dependence for a circularly laser pulse.

  11. UAVSAR Active Electronically Scanned Array

    NASA Technical Reports Server (NTRS)

    Sadowy, Gregory, A.; Chamberlain, Neil F.; Zawadzki, Mark S.; Brown, Kyle M.; Fisher, Charles D.; Figueroa, Harry S.; Hamilton, Gary A.; Jones, Cathleen E.; Vorperian, Vatche; Grando, Maurio B.

    2011-01-01

    The Uninhabited Airborne Vehicle Synthetic Aperture Radar (UAVSAR) is a pod-based, L-band (1.26 GHz), repeatpass, interferometric, synthetic aperture radar (InSAR) used for Earth science applications. Repeat-pass interferometric radar measurements from an airborne platform require an antenna that can be steered to maintain the same angle with respect to the flight track over a wide range of aircraft yaw angles. In order to be able to collect repeat-pass InSAR data over a wide range of wind conditions, UAVSAR employs an active electronically scanned array (AESA). During data collection, the UAVSAR flight software continuously reads the aircraft attitude state measured by the Embedded GPS/INS system (EGI) and electronically steers the beam so that it remains perpendicular to the flight track throughout the data collection

  12. Radiative recombination of twisted electrons with bare nuclei: Going beyond the Born approximation

    NASA Astrophysics Data System (ADS)

    Zaytsev, V. A.; Serbo, V. G.; Shabaev, V. M.

    2017-01-01

    We present a fully relativistic investigation of the radiative recombination of a twisted electron with a bare heavy nucleus. The twisted electron is described by the wave function which accounts for the interaction with the nucleus in all orders in α Z . We use this wave function to derive the probability of the radiative recombination with a single ion being shifted from the twisted electron propagation direction. This probability is utilized for the consideration of a more realistic experimental scenario where the target is infinitely wide (macroscopic). The situation when the incident electron is a coherent superposition of two vortex states is considered as well. For the nonrelativistic case we present analytical expressions which support our numerical calculations. We study in details the influence of the electron twistedness on the polarization and angular distribution of the emitted photon.

  13. Numerical integration for ab initio many-electron self energy calculations within the GW approximation

    SciTech Connect

    Liu, Fang; Lin, Lin; Vigil-Fowler, Derek; Lischner, Johannes; Kemper, Alexander F.; Sharifzadeh, Sahar; Jornada, Felipe H. da; Deslippe, Jack; Yang, Chao; and others

    2015-04-01

    We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in Green's function first, replaces the numerator of the integrand with a piecewise polynomial approximation, and performs principal value integration on subintervals analytically. We give the error bound of our numerical integration scheme and show by numerical examples that it is more reliable and accurate than the standard quadrature rules such as the composite trapezoidal rule. We also discuss the benefit of using different self energy expressions to perform the numerical convolution at different frequencies.

  14. Covariant description of inelastic electron-deuteron scattering: predictions of the relativistic impulse approximation

    SciTech Connect

    J. Adam, Jr.; Franz Gross; Sabine Jeschonnek; Paul Ulmer; J.W. Van Orden

    2002-05-01

    Using the covariant spectator theory and the transversity formalism, the unpolarized, coincidence cross section for deuteron electrodisintegration, d(e, e'p)n, is studied. The relativistic kinematics are reviewed, and simple theoretical formulae for the relativistic impulse approximation (RIA) are derived and discussed. Numerical predictions for the scattering in the high Q{sup 2} region obtained from the RIA and five other approximations are presented and compared. We concluded that measurements of the unpolarized coincidence cross section and the asymmetry A{sub phi}, to an accuracy that will distinguish between different theoretical models, is feasible over most of the wide kinematic range accessible at Jefferson Lab.

  15. A self-consistent model for the study of electronic properties of hot dense plasmas in the superconfiguration approximation

    NASA Astrophysics Data System (ADS)

    Pain, J. C.; Dejonghe, G.; Blenski, T.

    2006-05-01

    We propose a thermodynamically consistent model involving detailed screened ions, described by superconfigurations, in plasmas. In the present work, the electrons, bound and free, are treated quantum-mechanically so that resonances are carefully taken into account in the self-consistent calculation of the electronic structure of each superconfiguration. The procedure is in some sense similar to the one used in Inferno code developed by D.A. Liberman; however, here we perform this calculation in the ion-sphere model for each superconfiguration. The superconfiguration approximation allows rapid calculation of necessary averages over all possible configurations representing excited states of bound electrons. The model enables a fully quantum-mechanical self-consistent calculation of the electronic structure of ions and provides the relevant thermodynamic quantities (e.g., internal energy, Helmholtz free energy and pressure), together with an improved treatment of pressure ionization. It should therefore give a better insight into the impact of plasma effects on photoabsorption spectra.

  16. Conversion electron spectroscopy at the FMA focal plane: Decay studies of proton-rich N {approximately} 82 nuclei

    SciTech Connect

    Nisius, D.; Janssens, R.V.F.; Ahmad, I.

    1995-08-01

    The FMA has proven to be an ideal instrument for the detailed study of the decay of microsecond isomers behind the focal plane following mass selection. In reactions leading to the population of nuclei with isomeric lifetimes longer than their flight time through the device, decay gamma rays and conversion electrons can be detected in an environment free from the backgrounds of prompt radiation and delta electrons. This was a very successful technique to study proton (h{sub 11/2}){sup n} seniority isomers in nuclei with Z > 64 and N {approximately} 82. Since isomeric decay gamma rays are emitted isotropically, conversion electrons are essential for the assignment of multipolarities in these nuclei. Furthermore, the low-energy transitions that depopulate isomeric states are typically highly converted and can escape gamma-ray detection, but they can be identified by their conversion electrons.

  17. Approximate Analytic Solutions for the Primary Auroral Electron Flux and Related Quantities.

    DTIC Science & Technology

    1981-03-03

    Preliminary Remarks 18 8.2 Unidirectional- Monoenergetic Incident Flux 19 8.3 Isotropic-Maxwellian Incident Flux 20 8.4 Isotropic- Monoenergetic Incident...PSEUDOPARTICLES To APPROXIMATE THE SUMS 25 51 Contents 11. COMPARISONS 28 11. 1 Preliminary Remarks 28 11. 2 Comparisons for Isotropic - Monoenerget ie...the Analytic, Range, and Rees Models for 10, 5, and 2 KeV Isotrqpic- Monoenergetic Sources Each Containing 1 erg/cm s 30 6. Incident Maxwellian Energy

  18. Collective motion of two-electron atom in hyperspherical adiabatic approximation

    SciTech Connect

    Mohamed, A. S.; Nikitin, S. I.

    2015-03-30

    This work is devoted to calculate bound states in the two-electron atoms. The separation of variables has carried out in hyper spherical coordinate system (R, θ, α). Assuming collective motion of the electrons, where the hper angle (α∼π/4) and (θ∼π). The separation of the rotational variables leads to system of differential equations with more simple form as compared with non restricted motion. Energy of doubly excited P{sup e} and D{sup 0} states are calculated semi classically by using quantization condition of Bohr -Somerfield. The results compared with previously published data.

  19. Correlation matrix renormalization approximation for total energy calculations of correlated electron systems

    NASA Astrophysics Data System (ADS)

    Yao, Y. X.; Liu, C.; Liu, J.; Lu, W. C.; Wang, C. Z.; Ho, K. M.

    2013-03-01

    The recently introduced correlation matrix renormalization approximation (CMRA) was further developed by adopting a completely factorizable form for the renormalization z-factors, which assumes the validity of the Wick's theorem with respect to Gutzwiller wave function. This approximation (CMR-II) shows better dissociation behavior than the original one (CMR-I) based on the straightforward generalization of the Gutzwiller approximation to two-body interactions. We further improved the performance of CMRA by redefining the z-factors as a function of f(z) in CMR-II, which we call CMR-III. We obtained an analytical expression of f(z) by enforcing the equality in energy functional between CMR-III and full configuration interaction for the benchmark minimal basis H2. We show that CMR-III yields quite good binding energies and dissociation behaviors for various hydrogen clusters with converged basis set. Finally, we apply CMR-III to hydrogen crystal phases and compare the results with quantum Monte Carlo. Research supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. DOE by Iowa State University under Contract No. DE-AC02-07CH11358.

  20. Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

    NASA Astrophysics Data System (ADS)

    Kilcrease, D. P.; Brookes, S.

    2013-12-01

    The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. A simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert-Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. We also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.

  1. Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

    DOE PAGES

    Kilcrease, D. P.; Brookes, S.

    2013-08-19

    The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure formore » the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.« less

  2. Energy-loss function in the two-pair approximation for the electron liquid

    NASA Astrophysics Data System (ADS)

    Bachlechner, M. E.; Holas, A.; Böhm, H. M.; Schinner, A.

    1996-07-01

    The imaginary part of the proper polarizability, Im Π, arising due to excitations of two electron-hole pairs, is studied in detail for electron systems of arbitrary dimensionality, and taking into account arbitrary degeneracy of the electron bands. This allows an application to semiconductors with degenerate valleys, and to ferromagnetic metals. The results obtained not only confirm expressions already known for paramagnetic systems in the high-frequency region, but are also rigorously shown to be valid for all frequencies outside the particle-hole continuum. For a sufficiently high momentum transfer a cutoff frequency (below which Im Π=0) is established for not only two-pair but also any n-pair processes. In contrast, there is no upper cutoff for n>~1. The energy-loss function, including the discussed two-pair contributions, is calculated. The effects of screening are investigated. Numerical results, illustrating various aspects and properties of this function, especially showing finite-width plasmon peaks, are obtained for a two-dimensional electron gas.

  3. Efficient self-consistent treatment of electron correlation within the random phase approximation

    NASA Astrophysics Data System (ADS)

    Bleiziffer, Patrick; Heßelmann, Andreas; Görling, Andreas

    2013-08-01

    A self-consistent Kohn-Sham (KS) method is presented that treats correlation on the basis of the adiabatic-connection dissipation-fluctuation theorem employing the direct random phase approximation (dRPA), i.e., taking into account only the Coulomb kernel while neglecting the exchange-correlation kernel in the calculation of the Kohn-Sham correlation energy and potential. The method, denoted self-consistent dRPA method, furthermore treats exactly the exchange energy and the local multiplicative KS exchange potential. It uses Gaussian basis sets, is reasonably efficient, exhibiting a scaling of the computational effort with the forth power of the system size, and thus is generally applicable to molecules. The resulting dRPA correlation potentials in contrast to common approximate correlation potentials are in good agreement with exact reference potentials. The negatives of the eigenvalues of the highest occupied molecular orbitals are found to be in good agreement with experimental ionization potentials. Total energies from self-consistent dRPA calculations, as expected, are even poorer than non-self-consistent dRPA total energies and dRPA reaction and non-covalent binding energies do not significantly benefit from self-consistency. On the other hand, energies obtained with a recently introduced adiabatic-connection dissipation-fluctuation approach (EXXRPA+, exact-exchange random phase approximation) that takes into account, besides the Coulomb kernel, also the exact frequency-dependent exchange kernel are significantly improved if evaluated with orbitals obtained from a self-consistent dRPA calculation instead of an exact exchange-only calculation. Total energies, reaction energies, and noncovalent binding energies obtained in this way are of the same quality as those of high-level quantum chemistry methods, like the coupled cluster singles doubles method which is computationally more demanding.

  4. 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.

  5. Minimization method for relativistic electrons in a mean-field approximation of quantum electrodynamics

    SciTech Connect

    Hainzl, Christian; Lewin, Mathieu; Sere, Eric; Solovej, Jan Philip

    2007-11-15

    We study a mean-field relativistic model which is able to describe both the behavior of finitely many spin-1/2 particles such as electrons and of the Dirac sea which is self-consistently polarized in the presence of the real particles. The model is derived from the QED Hamiltonian in Coulomb gauge neglecting the photon field. All our results are nonperturbative and mathematically rigorous.

  6. 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.

  7. Fully differential cross section for single ionization of helium by 1 KeV electrons in the eikonal approximation

    NASA Astrophysics Data System (ADS)

    Dey, R.; Roy, A. C.

    2009-07-01

    We report new results for fully differential cross sections for the single ionization of helium by 1 KeV electron impact at the ejection energy of 10 eV. Investigations have been made for both the scattering and perpendicular planes. The present calculation is based on the eikonal approximation due to Glauber. Here we have also incorporated the effect of classical post collision interaction (PCI) in the Glauber approximation (GA). A comparison is made of the present calculation with the results of other theoretical methods and the recent experiment [M. Dürr, C. Dimopoulou, B. Najjari, A. Dorn, K. Bartschat, I. Bray, D.V. Fursa, Z. Chen, D.H. Madison, J. Ullrich, Phys. Rev. A 77 (2008) 032717]. The Glauber results are in good agreement with the experiment in the scattering plane, but strong discrepancies are observed in the plane perpendicular to it. The effect of PCI is not substantial in the present kinematics.

  8. Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method

    NASA Astrophysics Data System (ADS)

    Cassam-Chenaï, Patrick; Suo, Bingbing; Liu, Wenjian

    2015-07-01

    We introduce the electron-nucleus mean-field configuration-interaction (EN-MFCI) approach. It consists in building an effective Hamiltonian for the electrons taking into account a mean field due to the nuclear motion and, conversely, in building an effective Hamiltonian for the nuclear motion taking into account a mean field due to the electrons. The eigenvalue problems of these Hamiltonians are solved in basis sets giving partial eigensolutions for the active degrees of freedom (DOF's), that is to say, either for the electrons or for nuclear motion. The process can be iterated or electron and nuclear motion DOF's can be contracted in a CI calculation. In the EN-MFCI reduction of the molecular Schrödinger equation to an electronic and a nuclear problem, the electronic wave functions do not depend parametrically upon nuclear coordinates. So, it is different from traditional adiabatic methods. Furthermore, when contracting electronic and nuclear functions, a direct product basis set is built in contrast with methods which treat electrons and nuclei on the same footing, but where electron-nucleus explicitly correlated coordinates are used. Also, the EN-MFCI approach can make use of the partition of molecular DOF's into translational, rotational, and internal DOF's. As a result, there is no need to eliminate translations and rotations from the calculation, and the convergence of vibrational levels is facilitated by the use of appropriate internal coordinates. The method is illustrated on diatomic molecules.

  9. Atomic structure solution of the complex quasicrystal approximant Al77Rh15Ru8 from electron diffraction data.

    PubMed

    Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa

    2014-12-01

    The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.

  10. Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

    NASA Astrophysics Data System (ADS)

    Zhu, Jianjun; Wang, Jianji; Stell, George

    2006-10-01

    The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying the solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.

  11. Excitation energies and potential energy curves for the 19 excited electronic terms of CH: Efficiency examination of the multireference first-order polarization propagator approximation

    NASA Astrophysics Data System (ADS)

    Seleznev, Alexey O.; Khrustov, Vladimir F.; Stepanov, Nikolay F.

    2013-11-01

    The attainability of a uniform precision level for estimates of electronic transition characteristics through the multireference first-order polarization propagator approximation (MR-FOPPA) was examined under extension of a basis set, using the CH ion as an example. The transitions from the ground electronic state to the 19 excited electronic terms were considered. Balanced approximations for (i) transition energies to the studied excited states and (ii) forms and relative dispositions of their potential energy curves were attained in the 3-21G and 6-311G (d,p) basis sets. In both the basis sets, a balanced approximation for the corresponding transition moments was not achieved.

  12. Electronic and magnetic properties of TbNi4Si: Ab initio calculations, mean field approximation and Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Bensadiq, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

    2016-09-01

    Using the density functional theory, the electronic structure; density of states, band structure and exchange couplings of Tb Ni4 Si compound have been investigated. Magnetic and magnetocaloric properties of this material have been studied using Monte Carlo Simulation (MCS) and Mean Field Approximation (MFA) within a three dimensional Ising model. We calculated the isothermal magnetic entropy change, adiabatic temperature change and relative cooling power (RCP) for different external magnetic field and temperature. The highest obtained isothermal magnetic entropy change is of -14.52 J kg-1 K-1 for a magnetic field of H=4 T. The adiabatic temperature reaches a maximum value equal to 3.7 K and the RCP maximum value is found to be 125.12 J kg-1 for a field magnetic of 14 T.

  13. SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation

    NASA Astrophysics Data System (ADS)

    Martin-Samos, Layla; Bussi, Giovanni

    2009-08-01

    We present here SaX (Self-energies and eXcitations), a plane-waves package aimed at electronic-structure and optical-properties calculations in the GW framework, namely using the GW approximation for quasi-particle properties and the Bethe-Salpeter equation for the excitonic effects. The code is mostly written in FORTRAN90 in a modern style, with extensive use of data abstraction (i.e. objects). SaX employs state of the art techniques and can treat large systems. The package is released with an open source license and can be also download from http://www.sax-project.org/. Program summaryProgram title: SaX (Self-energies and eXcitations) Catalogue identifier: AEDF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 779 771 No. of bytes in distributed program, including test data, etc.: 4 894 755 Distribution format: tar.gz Programming language: FORTRAN, plus some C utilities Computer: Linux PC, Linux clusters, IBM-SP5 Operating system: Linux, Aix Has the code been vectorised or parallelized?: Yes RAM: depending on the system complexity Classification: 7.3 External routines: Message-Passing Interface (MPI) to perform parallel computations. ESPRESSO ( http://www.quantum-espresso.org) Nature of problem: SaX is designed to calculate the electronic band-structure of semiconductors, including quasi-particle effects and optical properties including excitonic effects. Solution method: The electronic band-structure is calculated using the GW approximation for the self-energy operator. The optical properties are calculated solving the Bethe-Salpeter equation in the GW approximation. The wavefunctions are expanded on a plane-waves basis set, using norm-conserving pseudopotentials. Restrictions: Many objects are non-local matrix represented in plane wave basis

  14. Electricity/Electronics Systems. Laboratory Activities.

    ERIC Educational Resources Information Center

    Sutherland, Barbara, Ed.

    This electricity/electronics guide provides teachers with learning activities for secondary students. Introductory materials include an instructional planning outline and worksheet, an outline of essential elements, a list of objectives, a course description, and a content outline. The guide contains 35 modules on the following topics: electrical…

  15. Electronic circular dichroism of highly conjugated π-systems: breakdown of the Tamm-Dancoff/configuration interaction singles approximation.

    PubMed

    Bannwarth, Christoph; Grimme, Stefan

    2015-04-16

    We show that the electronic circular dichroism (ECD) of delocalized π-systems represents a worst-case scenario for Tamm-Dancoff approximated (TDA) linear response methods. We mainly consider density functional theory (TDA-DFT) variants together with range-separated hybrids, but the conclusions also apply for other functionals as well as the configuration interaction singles (CIS) approaches. We study the effect of the TDA for the computation of ECD spectra in some prototypical extended π-systems. The C76 fullerene, a chiral carbon nanotube fragment, and [11]helicene serve as model systems for inherently chiral, π-chromophores. Solving the full linear response problem is inevitable in order to obtain accurate ECD spectra for these systems. For the C76 fullerene and the nanotube fragment, TDA and CIS approximated methods yield spectra in the origin-independent velocity gauge formalism of incorrect sign which would lead to the assignment of the opposite (wrong) absolute configuration. As a counterexample, we study the ECD of an α-helix polypeptide chain. Here, the lowest-energy transitions are dominated by localized excitations within the individual peptide units, and TDA methods perform satisfactorily. The results may have far-reaching implications for simple semiempirical methods which often employ TDA and CIS for huge molecules. Our recently presented simplified time-dependent DFT approach proves to be an excellent low-cost linear response method which together with range-separated density functionals like ωB97X-D3 produces ECD spectra in very good agreement with experiment.

  16. Two active-electron classical trajectory Monte Carlo methods for ion-He collisions

    SciTech Connect

    Guzman, F.; Errea, L. F.; Pons, B.

    2009-10-15

    We introduce two active-electron classical trajectory Monte Carlo models for ion-He collisions, in which the electron-electron force is smoothed using a Gaussian kernel approximation for the pointwise classical particles. A first model uses independent pairs of Gaussian electrons, while a second one employs time-dependent mean-field theory to define an averaged electron-electron repulsion force. These models are implemented for prototypical p+He collisions and the results are compared to available experimental and theoretical data.

  17. Fast Cell Segmentation Using Scalable Sparse Manifold Learning and Affine Transform-approximated Active Contour.

    PubMed

    Xing, Fuyong; Yang, Lin

    2015-10-01

    Efficient and effective cell segmentation of neuroendocrine tumor (NET) in whole slide scanned images is a difficult task due to a large number of cells. The weak or misleading cell boundaries also present significant challenges. In this paper, we propose a fast, high throughput cell segmentation algorithm by combining top-down shape models and bottom-up image appearance information. A scalable sparse manifold learning method is proposed to model multiple subpopulations of different cell shape priors. Followed by a shape clustering on the manifold, a novel affine transform-approximated active contour model is derived to deform contours without solving a large amount of computationally-expensive Euler-Lagrange equations, and thus dramatically reduces the computational time. To the best of our knowledge, this is the first report of a high throughput cell segmentation algorithm for whole slide scanned pathology specimens using manifold learning to accelerate active contour models. The proposed approach is tested using 12 NET images, and the comparative experiments with the state of the arts demonstrate its superior performance in terms of both efficiency and effectiveness.

  18. Performance of Deep and Shallow Neural Networks, the Universal Approximation Theorem, Activity Cliffs, and QSAR.

    PubMed

    Winkler, David A; Le, Tu C

    2017-01-01

    Neural networks have generated valuable Quantitative Structure-Activity/Property Relationships (QSAR/QSPR) models for a wide variety of small molecules and materials properties. They have grown in sophistication and many of their initial problems have been overcome by modern mathematical techniques. QSAR studies have almost always used so-called "shallow" neural networks in which there is a single hidden layer between the input and output layers. Recently, a new and potentially paradigm-shifting type of neural network based on Deep Learning has appeared. Deep learning methods have generated impressive improvements in image and voice recognition, and are now being applied to QSAR and QSAR modelling. This paper describes the differences in approach between deep and shallow neural networks, compares their abilities to predict the properties of test sets for 15 large drug data sets (the kaggle set), discusses the results in terms of the Universal Approximation theorem for neural networks, and describes how DNN may ameliorate or remove troublesome "activity cliffs" in QSAR data sets.

  19. 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

  20. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    DOE PAGES

    Zhang, Du; Yang, Weitao

    2016-10-13

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

  1. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    SciTech Connect

    Zhang, Du; Yang, Weitao

    2016-10-13

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and double excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.

  2. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    NASA Astrophysics Data System (ADS)

    Zhang, Du; Yang, Weitao

    2016-10-01

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and double excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K4), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.

  3. Active pixel sensor array with electronic shuttering

    NASA Technical Reports Server (NTRS)

    Fossum, Eric R. (Inventor)

    2002-01-01

    An active pixel cell includes electronic shuttering capability. The cell can be shuttered to prevent additional charge accumulation. One mode transfers the current charge to a storage node that is blocked against accumulation of optical radiation. The charge is sampled from a floating node. Since the charge is stored, the node can be sampled at the beginning and the end of every cycle. Another aspect allows charge to spill out of the well whenever the charge amount gets higher than some amount, thereby providing anti blooming.

  4. Developing sensor activity relationships for the JPL electronic nose sensors using molecular modeling and QSAR techniques

    NASA Technical Reports Server (NTRS)

    Shevade, A. V.; Ryan, M. A.; Homer, M. L.; Jewell, A. D.; Zhou, H.; Manatt, K.; Kisor, A. K.

    2005-01-01

    We report a Quantitative Structure-Activity Relationships (QSAR) study using Genetic Function Approximations (GFA) to describe the polymer-carbon composite sensor activities in the JPL Electronic Nose, when exposed to chemical vapors at parts-per-million concentration levels.

  5. Energy-averaged electron-ion momentum transport cross section in the Born approximation and Debye-Hückel potential: Comparison with the cut-off theory

    NASA Astrophysics Data System (ADS)

    Zaghloul, Mofreh R.; Bourham, Mohamed A.; Doster, J. Michael

    2000-04-01

    An exact analytical expression for the energy-averaged electron-ion momentum transport cross section in the Born approximation and Debye-Hückel exponentially screened potential has been derived and compared with the formulae given by other authors. A quantitative comparison between cut-off theory and quantum mechanical perturbation theory has been presented. Based on results from the Born approximation and Spitzer's formula, a new approximate formula for the quantum Coulomb logarithm has been derived and shown to be more accurate than previous expressions.

  6. Energy-averaged electron-ion momentum transport cross section in the Born Approximation and Debye-Hückel potential: Comparison with the cut-off theory

    NASA Astrophysics Data System (ADS)

    Zaghloul, Mofreh R.; Bourham, Mohamed A.; Doster, J. Michael

    2000-02-01

    An exact analytical expression for the energy-averaged electron-ion momentum transport cross section in the Born approximation and Debye-Hückel exponentially screened potential has been derived and compared with the formulae given by other authors. A quantitative comparison between cut-off theory and quantum mechanical perturbation theory has been presented. Based on results from the Born approximation and Spitzer's formula, a new approximate formula for the quantum Coulomb logarithm has been derived and shown to be more accurate than previous expressions.

  7. Strong-field approximation for above-threshold ionization of polyatomic molecules. II. The role of electron rescattering off the molecular centers

    NASA Astrophysics Data System (ADS)

    Hasović, E.; Milošević, D. B.

    2014-05-01

    We consider high-order above-threshold ionization of polyatomic molecules by a strong laser field. An improved molecular strong-field approximation which takes into account the electron rescattering off the molecular centers is developed. The presented theory is applied to calculate the photoelectron energy and angular distributions for the ozone molecule. The obtained spectra exhibit pronounced minima, and this is explained as a three-point destructive interference of the rescattered electron wave packets.

  8. Calculation of the Energy-Band Structure of the Kronig-Penney Model Using the Nearly-Free and Tightly-Bound-Electron Approximations

    ERIC Educational Resources Information Center

    Wetsel, Grover C., Jr.

    1978-01-01

    Calculates the energy-band structure of noninteracting electrons in a one-dimensional crystal using exact and approximate methods for a rectangular-well atomic potential. A comparison of the two solutions as a function of potential-well depth and ratio of lattice spacing to well width is presented. (Author/GA)

  9. A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction

    NASA Astrophysics Data System (ADS)

    Chatterjee, Koushik; Pastorczak, Ewa; Jawulski, Konrad; Pernal, Katarzyna

    2016-06-01

    A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples of systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.

  10. A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction.

    PubMed

    Chatterjee, Koushik; Pastorczak, Ewa; Jawulski, Konrad; Pernal, Katarzyna

    2016-06-28

    A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples of systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.

  11. Padé approximation of the adiabatic electron contribution to the gyrokinetic quasi-neutrality equation in the ORB5 code

    NASA Astrophysics Data System (ADS)

    Lanti, E.; Dominski, J.; Brunner, S.; McMillan, B. F.; Villard, L.

    2016-11-01

    This work aims at completing the implementation of a solver for the quasineutrality equation using a Padé approximation in the global gyrokinetic code ORB5. Initially [Dominski, Ph.D. thesis, 2016], the Pade approximation was only implemented for the kinetic electron model. To enable runs with adiabatic or hybrid electron models while using a Pade approximation to the polarization response, the adiabatic response term of the quasi-neutrality equation must be consistently modified. It is shown that the Pade solver is in good agreement with the arbitrary wavelength solver of ORB5 [Dominski, Ph.D. thesis, 2016]. To perform this verification, the linear dispersion relation of an ITG-TEM transition is computed for both solvers and the linear growth rates and frequencies are compared.

  12. A stochastic study of electron transfer kinetics in nano-particulate photocatalysis: a comparison of the quasi-equilibrium approximation with a random walking model.

    PubMed

    Liu, Baoshun; Zhao, Xiujian; Yu, Jiaguo; Fujishima, Akira; Nakata, Kazuya

    2016-11-23

    In the photocatalysis of porous nano-crystalline materials, the transfer of electrons to O2 plays an important role, which includes the electron transport to photocatalytic active centers and successive interfacial transfer to O2. The slowest of them will determine the overall speed of electron transfer in the photocatalysis reaction. Considering the photocatalysis of porous nano-crystalline TiO2 as an example, although some experimental results have shown that the electron kinetics are limited by the interfacial transfer, we still lack the depth of understanding the microscopic mechanism from a theoretical viewpoint. In the present research, a stochastic quasi-equilibrium (QE) theoretical model and a stochastic random walking (RW) model were established to discuss the electron transport and electron interfacial transfer by taking the electron multi-trapping transport and electron interfacial transfer from the photocatalytic active centers to O2 into consideration. By carefully investigating the effect of the electron Fermi level (EF) and the photocatalytic center number on electron transport, we showed that the time taken for an electron to transport to a photocatalytic center predicated by the stochastic RW model was much lower than that predicted by the stochastic QE model, indicating that the electrons cannot reach a QE state during their transport to photocatalytic centers. The stochastic QE model predicted that the electron kinetics of a real photocatalysis for porous nano-crystalline TiO2 should be limited by electron transport, whereas the stochastic RW model showed that the electron kinetics of a real photocatalysis can be limited by the interfacial transfer. Our simulation results show that the stochastic RW model was more in line with the real electron kinetics that have been observed in experiments, therefore it is concluded that the photoinduced electrons cannot reach a QE state before transferring to O2.

  13. Teaching Ideas and Activities for Classroom: Integrating Technology into the Pedagogy of Integral Calculus and the Approximation of Definite Integrals

    ERIC Educational Resources Information Center

    Caglayan, Gunhan

    2016-01-01

    The purpose of this article is to offer teaching ideas in the treatment of the definite integral concept and the Riemann sums in a technology-supported environment. Specifically, the article offers teaching ideas and activities for classroom for the numerical methods of approximating a definite integral via left- and right-hand Riemann sums, along…

  14. Approximated maximum adsorption of His-tagged enzyme/mutants on Ni2+-NTA for comparison of specific activities.

    PubMed

    Li, Yuanli; Long, Gaobo; Yang, Xiaolan; Hu, Xiaolei; Feng, Yiran; Tan, Deng; Xie, Yanling; Pu, Jun; Liao, Fei

    2015-03-01

    By approximating maximum activities of six-histidine (6His)-tagged enzyme/mutants adsorbed on Ni2+-NTA-magnetic-submicron-particle (Ni2+-NTA-MSP), a facile approach was tested for comparing enzyme specific activities in cell lysates. On a fixed quantity of Ni2+-NTA-MSP, the activity of an adsorbed 6His-tagged enzyme/mutant was measured via spectrophotometry; the activity after saturation adsorption (Vs) was predicted from response curve with quantities of total proteins from the same lysate as the predictor; Vs was equivalent of specific activity for comparison. This approach required abundance of a 6His-tagged enzyme/mutant over 3% among total proteins in lysate, an accurate series of quantities of total proteins from the same lysate, the largest activity generated by enzyme occupying over 85% binding sites on Ni2+-NTA-MSP and the minimum activity as absorbance change rates of 0.003 min(-1) for analysis. The prediction of Vs tolerated errors in concentrations of total proteins in lysates and was effective to 6His-tagged alkaline phosphatase and its 6His-tagged mutant in lysates. Notably, of those two 6His-tagged enzymes, Vs was effectively approximated with just one optimized quantity of lysates. Hence, this approach with Ni2+-NTA-MSP worked for comparison of specific activities of 6His-tagged enzyme/mutants in lysates when they had sufficient abundance among proteins and activities of adsorbed enzymes were measurable.

  15. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

    SciTech Connect

    Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro

    2015-12-14

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  16. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory.

    PubMed

    Sato, Shunsuke A; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro

    2015-12-14

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  17. Observations of a High-Latitude Stable Electron Auroral Emission at Approximately 16 MLT During a Large Substorm

    NASA Technical Reports Server (NTRS)

    Cattell, C.; Dombeck, J.; Preiwisch, A.; Thaller, S.; Vo, P.; Wilson, L. B., III; Wygant, J.; Mende, S. B.; Frey, H. U.; Ilie, R.; Lu, G.

    2011-01-01

    During an interval when the interplanetary magnetic field was large and primarily duskward and southward, a stable region of auroral emission was observed on 17 August 2001 by IMAGE at 16 magnetic local time, poleward of the main aurora, for 1 h, from before the onset of a large substorm through the recovery phase. In a region where ions showed the energy dispersion expected for the cusp, strong field \\aligned currents and Poynting flux were observed by Polar (at 1.8 RE in the Southern Hemisphere) as it transited field lines mapping to the auroral spot in the Northern Hemisphere. The data are consistent with the hypothesis that the long \\lasting electron auroral spot maps to the magnetopause region where reconnection was occurring. Under the assumption of conjugacy between the Northern and Southern hemispheres on these field lines, the Polar data suggest that the electrons on these field lines were accelerated by Alfven waves and/or a quasi \\static electric field, primarily at altitudes below a few RE since the in situ Poynting flux (mapped to 100 km) is comparable to the energy flux of the emission while the mapped in situ electron energy flux is much smaller. This event provides the first example of an emission due to electrons accelerated at low altitudes at the foot point of a region of quasi \\steady dayside reconnection. Cluster data in the magnetotail indicate that the Poynting flux from the reconnection region during this substorm is large enough to account for the observed nightside aurora.

  18. On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals.

    PubMed

    Li, Chen; Yang, Weitao

    2017-02-21

    We provide a rigorous proof that the Hartree Fock energy, as a function of the fractional electron number, E(N), is piecewise concave. Moreover, for semi-local density functionals, we show that the piecewise convexity of the E(N) curve, as stated in the literature, is not generally true for all fractions. By an analysis based on exchange-only local density approximation and careful examination of the E(N) curve, we find for some systems, there exists a very small concave region, corresponding to adding a small fraction of electrons to the integer system, while the remaining E(N) curve is convex. Several numerical examples are provided as verification. Although the E(N) curve is not convex everywhere in these systems, the previous conclusions on the consequence of the delocalization error in the commonly used density functional approximations, in particular, the underestimation of ionization potential, and the overestimation of electron affinity, and other related issues, remain unchanged. This suggests that instead of using the term convexity, a modified and more rigorous description for the delocalization error is that the E(N) curve lies below the straight line segment across the neighboring integer points for these approximate functionals.

  19. Correlation effects of π electrons on the band structures of conjugated polymers using the self-consistent GW approximation with vertex corrections.

    PubMed

    Chang, Yao-Wen; Jin, Bih-Yaw

    2012-01-14

    Many-body perturbation theory is used to investigate the effect of π-electron correlations on the quasi-particle band structures of conjugated polymers at the level of the Pariser-Parr-Pople model. The self-consistent GW approximation with vertex corrections to both the self-energy and the polarization in Hedin's equations is employed in order to eliminate self-interaction errors and include the effects of electron-hole attraction in screening processes. The dynamic inverse dielectric function is constructed from the generalized plasmon-pole approximation with the static dressed polarization given by the coupled-perturbed Hartree-Fock equation. The bandgaps of trans-polyacetylene, trans-polyphenylenevinylene and poly(para)phenylene are calculated by both the Hartree-Fock and GW approximation, and a lowering of bandgaps due to electron correlations is found. We conclude that both dielectric screening and vertex corrections are important for calculating the quasi-particle bandgaps of conjugated polymers.

  20. e/a classification of Hume–Rothery Rhombic Triacontahedron-type approximants based on all-electron density functional theory calculations

    SciTech Connect

    Mizutani, U; Inukai, M; Sato, H; Zijlstra, E S; Lin, Q

    2014-05-16

    There are three key electronic parameters in elucidating the physics behind the Hume–Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1–2/1–2/1 (N = 680) and 1/1–1/1–1/1 (N = 160–162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1–2/1–2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1–1/1–1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10–2.15 and 1.70–1.80 rules, respectively.

  1. e/a classification of Hume-Rothery Rhombic Triacontahedron-type approximants based on all-electron density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Mizutani, U.; Inukai, M.; Sato, H.; Zijlstra, E. S.; Lin, Q.

    2014-08-01

    There are three key electronic parameters in elucidating the physics behind the Hume-Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector ? and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1-2/1-2/1 (N = 680) and 1/1-1/1-1/1 (N = 160-162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1-2/1-2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of ? equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1-1/1-1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with ? = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10-2.15 and 1.70-1.80 rules, respectively.

  2. Efficient exploration through active learning for value function approximation in reinforcement learning.

    PubMed

    Akiyama, Takayuki; Hachiya, Hirotaka; Sugiyama, Masashi

    2010-06-01

    Appropriately designing sampling policies is highly important for obtaining better control policies in reinforcement learning. In this paper, we first show that the least-squares policy iteration (LSPI) framework allows us to employ statistical active learning methods for linear regression. Then we propose a design method of good sampling policies for efficient exploration, which is particularly useful when the sampling cost of immediate rewards is high. The effectiveness of the proposed method, which we call active policy iteration (API), is demonstrated through simulations with a batting robot.

  3. Electronic band structure of Mg -IV -N2 compounds in the quasiparticle-self-consistent G W approximation

    NASA Astrophysics Data System (ADS)

    Jaroenjittichai, Atchara Punya; Lambrecht, Walter R. L.

    2016-09-01

    We present calculations of the lattice constants, structural parameters, bulk moduli, energies of formation, and band structures of Mg -IV -N2 compounds with IV=Si, Ge, Sn by using the full-potential linearized muffin-tin orbital method and the quasiparticle-self-consistent G W approach for the wurtzite-based P n a 21 crystal structure. The lattice parameters calculated with the generalized gradient approximation (GGA) are found to be in good agreement (within 1%) with experiment for the cases of MgSiN2 and MgGeN2, where data are available. Similar to the Zn-IV-N2 compounds, MgSiN2 is found to have an indirect gap slightly lower than the lowest direct gap, while the other materials have direct gaps. The direct gaps, calculated at the GGA lattice constant, range from 3.43 eV for MgSnN2 to 5.14 eV for MgGeN2 and 6.28 eV for MgSiN2 in the 0.8 Σ approximation, i.e., reducing the QS G W Σ by a factor 0.8 and including an estimated zero-point-motion correction. The symmetry character of the valence-band maximum states and their splittings and effective masses are determined. The conduction-band minima are found to have slightly higher Mg s - than Si s -like character in MgSiN2 but in MgGeN2 and MgSnN2, the group-IV-s character becomes increasingly dominant.

  4. Improving importance estimation in pool-based batch active learning for approximate linear regression.

    PubMed

    Kurihara, Nozomi; Sugiyama, Masashi

    2012-12-01

    Pool-based batch active learning is aimed at choosing training inputs from a 'pool' of test inputs so that the generalization error is minimized. P-ALICE (Pool-based Active Learning using Importance-weighted least-squares learning based on Conditional Expectation of the generalization error) is a state-of-the-art method that can cope with model misspecification by weighting training samples according to the importance (i.e., the ratio of test and training input densities). However, importance estimation in the original P-ALICE is based on the assumption that the number of training samples to gather is small, which is not always true in practice. In this paper, we propose an alternative scheme for importance estimation based on the inclusion probability, and show its validity through numerical experiments.

  5. Inelastic electron scattering from a helical potential: transverse polarization and the structure factor in the single scattering approximation.

    PubMed

    Varela, Solmar; Medina, Ernesto; López, Floralba; Mujica, Vladimiro

    2014-01-08

    We analyze single scattering of unpolarized photoelectrons through a monolayer of chiral molecules modeled by a continuous hardcore helix and spin-orbit coupling. The molecular helix is represented by an optical contact potential containing a non-hermitian component describing inelastic events. Transmitted photoelectrons are transversely polarized at optimal angles, and separated into up and down spin with up to 20% efficiency. Such a process involves the interference of both spin-orbit and inelastic strengths, that are parameterized quantitatively to recent experiments in chiral self-assembled monolayers (SAMs). The structure factor of the model chiral molecule shows the energy dependence of the differential cross section which decays strongly as energy increases. Larger incident momenta reduce axial deviations from the forward direction and the spin-orbit interaction becomes less effective. Transverse electron polarization is then restricted to a characteristic energy window.

  6. A periodicity of approximately 1 hour in X-ray emission from the active galaxy RE J1034+396.

    PubMed

    Gierliński, Marek; Middleton, Matthew; Ward, Martin; Done, Chris

    2008-09-18

    Active galactic nuclei and quasars are thought to be scaled-up versions of Galactic black hole binaries, powered by accretion onto supermassive black holes with masses of 10(6)-10(9) M[symbol: see text], as opposed to the approximately 10 M [symbol: see text] in binaries (here M [symbol: see text] is the solar mass). One example of the similarities between these two types of systems is the characteristic rapid X-ray variability seen from the accretion flow. The power spectrum of this variability in black hole binaries consists of a broad noise with multiple quasi-periodic oscillations superimposed on it. Although the broad noise component has been observed in many active galactic nuclei, there have hitherto been no significant detections of quasi-periodic oscillations. Here we report the discovery of an approximately 1-hour X-ray periodicity in a bright active galaxy, RE J1034+396. The signal is highly statistically significant (at the 5.6 sigma level) and very coherent, with quality factor Q > 16. The X-ray modulation arises from the direct vicinity of the black hole.

  7. Electronic structure contributions to electron-transfer reactivity in iron-sulfur active sites: 1. Photoelectron spectroscopic determination of electronic relaxation.

    PubMed

    Kennepohl, Pierre; Solomon, Edward I

    2003-02-10

    Electronic relaxation, the change in molecular electronic structure as a response to oxidation, is investigated in [FeX(4)](2)(-)(,1)(-) (X = Cl, SR) model complexes. Photoelectron spectroscopy, in conjunction with density functional methods, is used to define and evaluate the core and valence electronic relaxation upon ionization of [FeX(4)](2)(-). The presence of intense yet formally forbidden charge-transfer satellite peaks in the PES data is a direct reflection of electronic relaxation. The phenomenon is evaluated as a function of charge redistribution at the metal center (Deltaq(rlx)) resulting from changes in the electronic structure. This charge redistribution is calculated from experimental core and valence PES data using a valence bond configuration interaction (VBCI) model. It is found that electronic relaxation is very large for both core (Fe 2p) and valence (Fe 3d) ionization processes and that it is greater in [Fe(SR)(4)](2)(-) than in [FeCl(4)](2)(-). Similar results are obtained from DFT calculations. The results suggest that, although the lowest-energy valence ionization (from the redox-active molecular orbital) is metal-based, electronic relaxation causes a dramatic redistribution of electron density ( approximately 0.7ē) from the ligands to the metal center corresponding to a generalized increase in covalency over all M-L bonds. The more covalent tetrathiolate achieves a larger Deltaq(rlx) because the LMCT states responsible for relaxation are significantly lower in energy than those in the tetrachloride. The large observed electronic relaxation can make significant contributions to the thermodynamics and kinetics of electron transfer in inorganic systems.

  8. Structural complexities in the active layers of organic electronics.

    PubMed

    Lee, Stephanie S; Loo, Yueh-Lin

    2010-01-01

    The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

  9. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

    NASA Astrophysics Data System (ADS)

    Grimme, Stefan; Bannwarth, Christoph

    2016-08-01

    The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H-Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first

  10. CaMKII activation and dynamics are independent of the holoenzyme structure: an infinite subunit holoenzyme approximation

    NASA Astrophysics Data System (ADS)

    Michalski, P. J.; Loew, L. M.

    2012-06-01

    The combinatorial explosion produced by the multi-state, multi-subunit character of CaMKII has made analysis and modeling of this key signaling protein a significant challenge. Using rule-based and particle-based approaches, we construct exact models of CaMKII holoenzyme dynamics and study these models as a function of the number of subunits per holoenzyme, N. Without phosphatases the dynamics of activation are independent of the holoenzyme structure unless phosphorylation significantly alters the kinase activity of a subunit. With phosphatases the model is independent of holoenzyme size for N > 6. We introduce an infinite subunit holoenzyme approximation (ISHA), which simplifies the modeling by eliminating the combinatorial complexities encountered in any finite holoenzyme model. The ISHA is an excellent approximation to the full system over a broad range of physiologically relevant parameters. Finally, we demonstrate that the ISHA reproduces the behavior of exact models during synaptic plasticity protocols, which justifies its use as a module in large models of synaptic plasticity.

  11. Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory.

    PubMed

    Ii, Barry Moore; Autschbach, Jochen

    2013-11-12

    The lowest-energy/longest-wavelength electronic singlet excitation energies of linear cyanine dyes are examined, using time-dependent density functional theory (TDDFT) and selected wave function methods in comparison with literature data. Variations of the bond-length alternation obtained with different optimized structures produce small differences of the excitation energy in the limit of an infinite chain. Hybrid functionals with range-separated exchange are optimally 'tuned', which is shown to minimize the delocalization error (DE) in the cyanine π systems. Much unlike the case of charge-transfer excitations, small DEs are not strongly correlated with better performance. A representative cyanine is analyzed in detail. Compared with accurate benchmark data, TDDFT with 'pure' local functionals gives too high singlet excitation energies for all systems, but DFT-based ΔSCF calculations with a local functional severely underestimates the energies. TDDFT strongly overestimates the difference between singlet and triplet excitation energies. An analysis points to systematically much too small magnitudes of integrals from the DFT components of the exchange-correlation response kernel as the likely culprit. The findings support previous suggestions that the differential correlation energy between the ground and excited state is not correctly produced by TDDFT with most functionals.

  12. First-principles study of the Hume-Rothery electron concentration rule in Al-Cu-(Fe,Ru)-Si 1/1-cubic approximants

    NASA Astrophysics Data System (ADS)

    Asahi, Ryoji; Kontsevoi, O. Y.; Mizutani, U.; Takeuchi, T.; Freeman, A. J.

    2006-03-01

    To elucidate the Hume-Rothery electron concentration rule, we determined the self-consistent electronic structures of the Al108Ru24Cu6Si6 and Al108Fe24Cu6Si6 1/1-1/1-1/1 approximants containing 144 atoms in each Pm-3 cubic unit cell using the full-potential linearized augmented plane wave (FLAPW) method [1], now running on massively parallel computer platforms. A significant pseudogap was found around the Fermi level for both alloys in the calculated densities of states, which should contribute to stabilization of the system. The FLAPW wave functions provide a direct observation of the Brillouin zone resonance in the Fermi surface [2]: a Fourier analysis of the wave functions confirms the Hume-Rothery matching rule 2kF=K where the reciprocal lattice vectors K consist of 543, 550, and 710 planes highly degenerate at the N point. Consequently, an effective electron concentration per atom (e/a) was evaluated to be 0.8 for both Ru and Fe in these structures making a sharp contrast with the previously assumed empirical value of -2.7 proposed by Raynor [3]. [1] Wimmer et al., Phys. Rev. B 24, 864 (1981). [2] Asahi et al., Phys. Rev. B 72, 125102 (2005). [3] Raynor, Prog. Metal Phys. 1, 1 (1949).

  13. Cleaning and activation of beryllium-copper electron multiplier dynodes.

    NASA Technical Reports Server (NTRS)

    Pongratz, M. B.

    1972-01-01

    Description of a cleaning and activation procedure followed in preparing beryllium-copper dynodes for electron multipliers used in sounding-rocket experiments to detect auroral electrons. The initial degreasing step involved a 5-min bath in trichloroethylene in an ultrasonic cleaner. This was followed by an ultrasonic rinse in methanol and by a two-step acid pickling treatment to remove the oxides. Additional rinsing in water and methanol was followed by activation in a stainless-steel RF induction oven.

  14. Implications of using approximate Bloch-McConnell equations in NMR analyses of chemically exchanging systems: application to the electron self-exchange of plastocyanin.

    PubMed

    Hansen, D Flemming; Led, Jens J

    2003-08-01

    The validity of a series of approximate solutions of the Bloch-McConnell equations normally applied in the analyses of chemically exchanging systems is evaluated, using the electron self-exchange (ESE) in the blue copper protein plastocyanin from Anabaena variabilis as an example. The evaluation is based on a comparison with the results of a complete analysis of the NMR signals of chemically exchanging nuclei that allows an independent and accurate determination of all the involved parameters. The complete analysis is based on the general solution of the Bloch-McConnell equations. It includes a simultaneous analysis of the chemical shift, and the transverse and longitudinal relaxation rates of the observed nuclei as well as the variation of these parameters with the molar fractions of the exchanging species and the rate of the chemical exchange process. The linear prediction model method was used in the data analysis to achieve the highest possible precision. Surprisingly, it is found that the fast exchange condition may not be fulfilled even in cases where a single exchange-averaged NMR signal is observed, and the Larmor frequency and relaxation rates depend linearly on the molar fractions of the exchanging species. In such cases the use of approximate solutions in the analysis of the transverse relaxation rates and the pseudo-contact shifts can lead to erroneous results. In limiting cases close to the fast exchange and slow exchange regimes correct values of some of the parameters can be obtained using the second order approximate solution of the Bloch-McConnell equations. In contrast, the complete analysis of the NMR signals results in an accurate determination of the exchange rates and the NMR parameters of the exchanging sites. This, in turn, can provide information about the structure and function of a protein undergoing chemically exchange. For the investigated plastocyanin the complete analysis results in an accurate determination of the paramagnetic

  15. Auger-electron angular distributions calculated without the two-step approximation: Calculation of angle-resolved resonant Auger spectra of C2 H2

    NASA Astrophysics Data System (ADS)

    Colle, Renato; Embriaco, Davide; Massini, Michol; Simonucci, Stefano; Taioli, Simone

    2004-10-01

    Analytic expressions for the direct, resonant, and interference contributions to the differential cross section of a resonant Auger process, produced by the inner-shell photoionization of a linear molecule either “fixed in space” or belonging to a gas of randomly oriented molecules, have been derived following Dill’s procedures [ Dill , Phys. Rev. Lett. 45, 1393 (1980) ], but going beyond the two-step approximation. Angle-resolved Auger spectra of the C2H2 molecule measured on top of the C1s→π* resonance [ Kivimäki , J. Phys. B 30, 4279 (1997) ] have been calculated together with asymmetry parameters, analyzing also the different contributions to the electron angular distributions.

  16. Magnetic phase diagram of a five-orbital Hubbard model in the real-space Hartree-Fock approximation varying the electronic density

    NASA Astrophysics Data System (ADS)

    Luo, Qinlong; Dagotto, Elbio

    2014-01-01

    Using the real-space Hartree-Fock approximation, the magnetic phase diagram of a five-orbital Hubbard model for the iron-based superconductors is studied varying the electronic density n in the range from five to seven electrons per transition metal atom. The Hubbard interaction U is also varied, at a fixed Hund coupling J /U=0.25. Several qualitative trends and a variety of competing magnetic states are observed. At n =5, a robust G-type antiferromagnetic insulator is found, in agreement with experimental results for BaMn2As2. As n increases away from 5, magnetic states with an increasing number of nearest-neighbors ferromagnetic links become energetically stable. This includes the well-known C-type antiferromagnetic state at n =6, the E-phase known to exist in FeTe, and also a variety of novel states not found yet experimentally, some of them involving blocks of ferromagnetically oriented spins. Regions of phase separation, as in Mn oxides, have also been detected. Comparison to previous theoretical investigations indicate that these qualitative trends may be generic characteristics of phase diagrams of multi-orbital Hubbard models.

  17. 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

  18. Electronic localization and bad-metallicity in pure and electron-doped troilite: A local-density-approximation plus dynamical-mean-field-theory study of FeS for lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Craco, L.; Faria, J. L. B.

    2016-02-01

    Iron sulfides are promising candidates for the next generation of rechargeable lithium-ion battery materials. Motivated thereby, we present a detailed study of correlation- and doping-induced electronic reconstruction in troilite. Based on local-density-approximation plus dynamical-mean-field-theory, we stress the importance of multi-orbital Coulomb interactions in concert with first-principles band structure calculations for a consistent understanding of intrinsic Mott-Hubbard insulating state in FeS. We explore the anomalous nature of electron doping-induced insulator-bad metal transition, showing that it is driven by orbital-selective dynamical spectral weight transfer. Our results are relevant for understanding charge dynamics upon electrochemical lithiation of iron monosulfides electrode materials for lithium-ion batteries.

  19. Ulysses observations of electron and proton components in a magnetic cloud and related wave activity

    NASA Technical Reports Server (NTRS)

    Osherovich, V. A.; Fainberg, J.; Stone, R. G.; MacDowall, R. J.; Phillips, J. L.; Balogh, A.

    1995-01-01

    In addition to a smooth rotation of the magnetic field vector, magnetic clouds have a low proton temperature T(sub p). Their expansion in the solar wind leads to depletion and therefore the ion component cools down. It has been shown recently that the electron component in magnetic clouds behaves differently: when the cloud expands, electron temperature Te anti correlates with density and therefore Te increases in the cloud, creating favorable conditions for the rise of ion-acoustic waves. For the magnetic cloud observed by Ulysses on June 10 - 12, 1993 at 4.64 AU at S 32.5 deg, we present observations for both electron and proton components and related plasma wave activity. Our results confirm the anti correlation between T(sub e) and electron density and also exhibit a high ratio of T(sub e)/T(sub P) in the cloud. Since Landau damping is not effective for T(sub e)/T(sub p) much greater than 1, Doppler shifted ion acoustic waves are expected in the cloud. Calculation of ion acoustic wave frequencies in the cloud and comparison with observed wave activity confirm this expectation. As in our previous work, we show that the electron component in the cloud obeys a polytropic law with gamma is less than 1 (gamma approximately equals 0.3-0.4). The dynamics of the magnetic cloud are determined to a large degree by the dominating electron pressure.

  20. Vibrational optical activity of chiral carbon nanoclusters treated by a generalized π-electron method

    SciTech Connect

    Nagy, Péter R.; Surján, Péter R.; Szabados, Ágnes

    2014-01-28

    Cross sections of inelastic light scattering accompanied by vibronic excitation in large conjugated carbon structures is assessed at the π-electron level. Intensities of Raman and vibrational Raman optical activity (VROA) spectra of fullerenes are computed, relying on a single electron per atom. When considering only first neighbor terms in the Hamiltonian (a tight-binding (TB) type or Hückel-model), Raman intensities are captured remarkably well, based on comparison with frequency-dependent linear response of the self-consistent field (SCF) method. Resorting to π-electron levels when computing spectral intensities brings a beneficial reduction in computational cost as compared to linear response SCF. At difference with total intensities, the first neighbor TB model is found inadequate for giving the left and right circularly polarized components of the scattered light, especially when the molecular surface is highly curved. To step beyond first neighbor approximation, an effective π-electron Hamiltonian, including interaction of all sites is derived from the all-electron Fockian, in the spirit of the Bloch-equation. Chiroptical cross-sections computed by this novel π-electron method improve upon first-neighbor TB considerably, with no increase in computational cost. Computed VROA spectra of chiral fullerenes, such as C{sub 76} and C{sub 28}, are reported for the first time, both by conventional linear response SCF and effective π-electron models.

  1. Development and application of accurate analytical models for single active electron potentials

    NASA Astrophysics Data System (ADS)

    Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas

    2015-05-01

    The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).

  2. A fast parallel code for calculating energies and oscillator strengths of many-electron atoms at neutron star magnetic field strengths in adiabatic approximation

    NASA Astrophysics Data System (ADS)

    Engel, D.; Klews, M.; Wunner, G.

    2009-02-01

    and to provide a program which allows users to calculate as comprehensively as possible energies, wavelengths, and oscillator strengths of medium-Z atoms and ions up to Z=26 in neutron star magnetic field strengths. Obviously, the method for achieving this goal must be highly efficient since for the calculation of synthetic spectra data of many thousands or even millions of atomic transitions may be required. Solution method: As in previous work on the problem (cf. [3,7]) we exploit the fact that a strong magnetic field results in an approximate decoupling of the dynamics of the electrons parallel and perpendicular to the field. In this adiabatic approximation the single-particle wave functions take the form: ψ(ρ,φ,z)=ϕ(ρ,φ)ṡP(z), where ϕ(ρ,φ) are Landau wave functions, describing the (fast) motion perpendicular to the field, and the P(z) are the longitudinal wave functions, describing the (slow) bound motion along the direction of the field. The spins of the electrons are all aligned antiparallel to the magnetic field and need not be accounted for explicitly. The total N-electron wave function is constructed as a Slater determinant of the single-particle wave functions, and the unknown longitudinal wave functions are determined from the Hartree-Fock equations, which follow from inserting the total N-electron wave function into Schrödinger's variational principle for the total energy. The novel feature of our approach [8] is to use finite-element and B-spline techniques to solve the Hartree-Fock equations for atoms in strong magnetic fields. This is accomplished through the following steps: 1) decomposition of the z-axis into finite elements with quadratically widening element borders; 2) sixth-order B-spline expansion of the single-particle wave functions on the individual finite elements; 3) formulation of the variational principle equivalent to the Hartree-Fock equations in terms of the expansion coefficients. This leads to a simple system of linear

  3. Electronic security systems and active implantable medical devices.

    PubMed

    Irnich, Werner

    2002-08-01

    How do active implantable medical devices react in the presence of strong magnetic fields in the frequency range between extremely low frequency (ELF) to radiofrequency (RF) as they are emitted by electronic security systems (ESS)? There are three different sorts of ESSs: electronic article surveillance (EAS) devices, metal detector (MDS) devices, and radiofrequency identification (RFID) systems. Common to all is the production of magnetic fields. There is an abundance of literature concerning interference by ESS gates with respect to if there is an influence possible and if such an influence can bear a risk for the AIMD wearers. However, there has been no attempt to study the physical mechanism nor to develop a model of how and under which conditions magnetic fields can influence pacemakers and defibrillators and how they could be disarmed by technological means. It is too often assumed that interference of AIMD with ESS is inevitable. Exogenous signals of similar intensity and rhythm to heart signals can be misinterpreted and, thus, confuse the implant. Important for the interference coupling mechanism is the differentiation between a "unipolar" and a "bipolar" system. With respect to magnetic fields, the left side implanted pacemaker is the most unfavorable case as the lead forms approximately a semicircular area of maximum 225 cm2 into which a voltage can be induced. This assumption yields an interference coupling model that can be expressed by simple mathematics. The worst-case conditions for induced interference voltages are a coupling area of 225 cm2 that is representative for a large human, a homogeneous magnetic field perpendicular to the area formed by the lead, and a unipolar ventricular pacemaker system that is implanted on the left side of the thorax and has the highest interference sensitivity. In bipolar systems the fields must be 17 times larger when compared to a unipolar system to have the same effect. The magnetic field for interfering with ICDs

  4. 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 .

  5. Controlling epileptiform activity with organic electronic ion pumps.

    PubMed

    Williamson, Adam; Rivnay, Jonathan; Kergoat, Loïg; Jonsson, Amanda; Inal, Sahika; Uguz, Ilke; Ferro, Marc; Ivanov, Anton; Sjöström, Theresia Arbring; Simon, Daniel T; Berggren, Magnus; Malliaras, George G; Bernard, Christophe

    2015-05-27

    In treating epilepsy, the ideal solution is to act at a seizure's onset, but only in the affected regions of the brain. Here, an organic electronic ion pump is demonstrated, which directly delivers on-demand pure molecules to specific brain regions. State-of-the-art organic devices and classical pharmacology are combined to control pathological activity in vitro, and the results are verified with electrophysiological recordings.

  6. Temporal Characteristics of Impulsive Electron Precipitation Associated with Thunderstorm Activity

    NASA Astrophysics Data System (ADS)

    McCarthy, M.; Smith, D. M.; Bowers, G. S.; Millan, R. M.; Holzworth, R. H.

    2013-12-01

    The precipitation of energetic electrons from the magnetosphere through interactions with VLF radiation, launched by lightning discharges, has been studied both directly, using electron instruments on spacecraft, and indirectly, through consequent modification of the Earth-ionosphere waveguide. This work addresses the question of the time profile of lightning-induced electron precipitation (LEP). While satellite motion combines spatial and temporal effects into precipitation observations, and RF methods convolve ionospheric response processes with precipitation time scales, balloon observations of bremsstrahlung x-rays from LEP provide a clean measurement of the precipitation time profile. We report on observations of impulsive energetic electron precipitation, identified as LEP, made from a balloon platform over Antarctica during the BARREL campaign of 2013, and compare with earlier observations. Because thunderstorm activity is a strong and ever-present source of VLF power into the magnetosphere, it is believed that LEP processes play an important role in adjusting radiation belt fluxes. An accurate description of LEP's time development is important because this information constrains theories and parameters of the causative processes for LEP.

  7. Kuang's Semi-Classical Formalism for Electron Capture Cross-Sections in Ion-Ion Collisions at Approximately to MeV/amu: Application to ENA Modeling

    NASA Technical Reports Server (NTRS)

    Barghouty, A. F.

    2012-01-01

    Recent discovery by STEREO A/B of energetic neutral hydrogen is spurring an interest and need for reliable estimates of electron capture cross sections at few MeVs per nucleon as well as for multi-electron ions. Required accuracy in such estimates necessitates detailed and involved quantum-mechanical calculations or expensive numerical simulations. For ENA modeling and similar purposes, a semi-classical approach offers a middle-ground approach. Kuang's semiclassical formalism to calculate electron-capture cross sections for single and multi-electron ions is an elegant and efficient method, but has so far been applied to limited and specific laboratory measurements and at somewhat lower energies. Our goals are to test and extend Kuang s method to all ion-atom and ion-ion collisions relevant to ENA modeling, including multi-electron ions and for K-shell to K-shell transitions.

  8. Soft Active Materials for Actuation, Sensing, and Electronics

    NASA Astrophysics Data System (ADS)

    Kramer, Rebecca Krone

    Future generations of robots, electronics, and assistive medical devices will include systems that are soft and elastically deformable, allowing them to adapt their morphology in unstructured environments. This will require soft active materials for actuation, circuitry, and sensing of deformation and contact pressure. The emerging field of soft robotics utilizes these soft active materials to mimic the inherent compliance of natural soft-bodied systems. As the elasticity of robot components increases, the challenges for functionality revert to basic questions of fabrication, materials, and design - whereas such aspects are far more developed for traditional rigid-bodied systems. This thesis will highlight preliminary materials and designs that address the need for soft actuators and sensors, as well as emerging fabrication techniques for manufacturing stretchable circuits and devices based on liquid-embedded elastomers.

  9. Robust activation method for negative electron affinity photocathodes

    DOEpatents

    Mulhollan, Gregory A.; Bierman, John C.

    2011-09-13

    A method by which photocathodes(201), single crystal, amorphous, or otherwise ordered, can be surface modified to a robust state of lowered and in best cases negative, electron affinity has been discovered. Conventional methods employ the use of Cs(203) and an oxidizing agent(207), typically carried by diatomic oxygen or by more complex molecules, for example nitrogen trifluoride, to achieve a lowered electron affinity(404). In the improved activation method, a second alkali, other than Cs(205), is introduced onto the surface during the activation process, either by co-deposition, yo-yo, or sporadic or intermittent application. Best effect for GaAs photocathodes has been found through the use of Li(402) as the second alkali, though nearly the same effect can be found by employing Na(406). Suitable photocathodes are those which are grown, cut from boules, implanted, rolled, deposited or otherwise fabricated in a fashion and shape desired for test or manufacture independently supported or atop a support structure or within a framework or otherwise affixed or suspended in the place and position required for use.

  10. Electronic structure calculations of delafossite Cu-based transparent conducting oxides CuMO2 (M =B,Al,Ga,In) by quasiparticle self-consistent GW approximation and Tran-Blaha's modified Becke-Johnson exchange potential

    NASA Astrophysics Data System (ADS)

    Thatribud, Abdulmutta; Pengpan, Teparksorn

    2014-09-01

    In this work, band gaps of the delafossite Cu-based transparent conducting oxides CuMO2 (M =B,Al,Ga,In) are calculated by density functional theory (DFT) implemented with many-body perturbation theory (MBPT) based on quasiparticle self-consistent GW approximation (QPscGW) and with Tran-Blaha's modified Becke-Johnson functional (DFT-TB09). Their band gaps are explicitly improved from DFT within local density approximation (LDA). Their optical absorption spectra are also calculated by solving Bethe-Salpeter equation (BSE) that includes the electron-hole correlation effect; they show strong excitonic peaks.

  11. Antimicrobial Activity and Stability of Electron Beam Irradiated Dental Irrigants

    PubMed Central

    Geethashri, A; Palaksha, K.J.; Sridhar, K. R.; Sanjeev, Ganesh

    2014-01-01

    Background: The electron beam (e-beam) radiation is considered as an effective means of sterilization of healthcare products as well as to induce the structural changes in the pharmaceutical agents/drug molecules. In addition to structural changes of pharmaceutical it also induces the formation of low molecular weight compounds with altered microbiological, physicochemical and toxicological properties. Among the several known medicaments, sodium hypochlorite (NaOCl) and chlorhexidine digluconate (CHX) are used as irrigants in dentistry to kill the pathogenic microorganisms like Enterococcus faecalis, Staphylococcus aureus, Streptococcus mutans and Candida albicans inhabiting the oral cavity. Objectives: The aim of this study was to evaluate the antimicrobial activity and stability of e-beam irradiated dental irrigants, NaOCl and CHX. Materials and Methods: Two dental irrigants NaOCl (1.25% and 2.5%) and CHX (1% and 2%) were exposed to various doses of e-beam radiation. The antimicrobial activities of e-beam irradiated irrigants were compared with the non-irradiated (control) irrigants against E. faecalis, S. aureus, S. mutans and C. albicans by disc diffusion method. Following the storage, physico-chemical properties of the irrigants were recorded and the cytotoxic effect was evaluated on human gingival fibroblast cells. Result: The irrigants, 1.25% NaOCl and 1% CHX showed significantly increased antimicrobial activity against both E. faecalis, (16+0.0) and S. aureus (25+0.0) after irradiation with 1 kGy e-beam. Whereas, 2.5% NaOCl and 2% CHX showed slightly increased antimicrobial activity only against S. aureus (28+0.0). The significant difference was noticed in the antimicrobial activity and cytotoxicity of irradiated and non-irradiated irrigants following the storage for 180 d at 40C. Conclusion: The e-beam irradiation increased the antimicrobial activity of irrigants without altering the biocompatibility. PMID:25584220

  12. Polarizability of the active site of cytochrome c reduces the activation barrier for electron transfer

    PubMed Central

    Dinpajooh, Mohammadhasan; Martin, Daniel R.; Matyushov, Dmitry V.

    2016-01-01

    Enzymes in biology’s energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general challenge of biological design is how to lower the activation barrier without sacrificing a large negative reaction free energy. We show that this goal is achieved through a large polarizability of the active site. It is polarized by allowing a large number of excited states, which are populated quantum mechanically by electrostatic fluctuations of the protein and hydration water shells. This perspective is achieved by extensive mixed quantum mechanical/molecular dynamics simulations of the half reaction of reduction of cytochrome c. The barrier for electron transfer is consistently lowered by increasing the number of excited states included in the Hamiltonian of the active site diagonalized along the classical trajectory. We suggest that molecular polarizability, in addition to much studied electrostatics of permanent charges, is a key parameter to consider in order to understand how enzymes work. PMID:27306204

  13. Indium phosphide negative electron affinity photocathodes: Surface cleaning and activation

    NASA Astrophysics Data System (ADS)

    Sun, Yun

    InP(100) is a very important semi-conductor for many applications. When activated by Cs and oxygen, the InP surface achieves the state of Negative Electron Affinity (NEA) making the Cs+O/InP system a very efficient electron source. Despite many years of study, the chemical cleaning and activation of InP are still not well understood. In our work, we have established an understanding of the basic physics and chemistry for the chemical cleaning and activation of the InP(100) surface. Synchrotron Radiation Photoelectron Spectroscopy is the main technique used in this study because of its high surface sensitivity and ability to identify chemical species present on the surface at each stage of our process. A clean, stoichiometric InP(100) surface is crucial for obtaining high performance of NEA photocathodes. Therefore, the first part of our study focused on the chemical cleaning of InP(100). We found that hydrogen peroxide based solutions alone, originally developed to clean GaAs(100) surfaces and widely used for InP(100), do not result in clean InP(I00) surfaces because oxide is left on the surface. A second cleaning step, which uses acid solutions like HCl or H2SO4, can remove all the oxide and leave a 0.4 ML protective layer of elemental phosphorous on the surface. The elemental phosphorous can be removed by annealing at 330°C and a clean InP(100) surface can be obtained. Cs deposition on InP(100) surface shows clear charge transfer from the Cs ad-atoms to the substrate. When the Cs/InP(100) surface is dosed with oxygen, the charge transfer from the Cs to substrate is reduced and substrate is oxidized. The activation of InP as a NEA photocathode is carried out by an alternating series of steps consisting of Cs deposition and Cs+O co-deposition. Two types of oxygen are found after activation. The first is dissociated oxygen and the other is a di-oxygen species (peroxide or superoxide). The decay of quantum-yield with time and with annealing is studied and changes in

  14. A CANDELS WFC3 Grism Study of Emission-Line Galaxies at Z approximates 2: A mix of Nuclear Activity and Low-Metallicity Star Formation

    NASA Technical Reports Server (NTRS)

    Trump, Jonathan R.; Weiner, Benjamin J.; Scarlata, Claudia; Kocevski, Dale D.; Bell, Eric F.; McGrath, Elizabeth J.; Koo, David C.; Faber, S. M.; Laird, Elise S.; Mozena, Mark; Rangel, Cyprian; Yan, Renbin; Yesuf, Hassen; Atek, Hakim; Dickinson, Mark; Donley, Jennifer L.; Dunlop, James S.; Ferguson, Henry C.; Finkelstein, Steven L.; Grogin, Norman A.; Hathi, Nimish P.; Juneau, Stephanie; Kartaltepe, Jeyhan S.; Koekemoer, Anton M.; Nandra, Kirpal

    2011-01-01

    We present Hubble Space Telescope Wide Field Camera 3 slitless grism spectroscopy of 28 emission-line galaxies at z approximates 2, in the GOODS-S region of the Cosmic Assembly Near-infrared Deep Extragalactic Legacy Survey (CANDELS). The high sensitivity of these grism observations, with > 5-sigma detections of emission lines to f > 2.5 X 10(exp -18( erg/s/ square cm, means that the galaxies in the sample are typically approximately 7 times less massive (median M(star). = 10(exp 9.5)M(solar)) than previously studied z approximates 2 emission-line galaxies. Despite their lower mass, the galaxies have [O-III]/H-Beta ratios which are very similar to previously studied z approximates 2 galaxies and much higher than the typical emission-line ratios of local galaxies. The WFC3 grism allows for unique studies of spatial gradients in emission lines, and we stack the two-dimensional spectra of the galaxies for this purpose. In the stacked data the [O-III] emission line is more spatially concentrated than the H-Beta emission line with 98.1% confidence. We additionally stack the X-ray data (all sources are individually undetected), and find that the average L(sub [O-III])/L(sub 0.5.10keV) ratio is intermediate between typical z approximates 0 obscured active galaxies and star-forming galaxies. Together the compactness of the stacked [O-III] spatial profile and the stacked X-ray data suggest that at least some of these low-mass, low-metallicity galaxies harbor weak active galactic nuclei.

  15. Single-Molecule Electronic Monitoring of DNA Polymerase Activity

    NASA Astrophysics Data System (ADS)

    Marushchak, Denys O.; Pugliese, Kaitlin M.; Turvey, Mackenzie W.; Choi, Yongki; Gul, O. Tolga; Olsen, Tivoli J.; Rajapakse, Arith J.; Weiss, Gregory A.; Collins, Philip G.

    Single-molecule techniques can reveal new spatial and kinetic details of the conformational changes occurring during enzymatic catalysis. Here, we investigate the activity of DNA polymerases using an electronic single-molecule technique based on carbon nanotube transistors. Single molecules of the Klenow fragment (KF) of polymerase I were conjugated to the transistors and then monitored via fluctuations in electrical conductance. Continuous, long-term monitoring recorded single KF molecules incorporating up to 10,000 new bases into single-stranded DNA templates. The duration of individual incorporation events was invariant across all analog and native nucleotides, indicating that the precise structure of different base pairs has no impact on the timing of incorporation. Despite similar timings, however, the signal magnitudes generated by certain analogs reveal alternate conformational states that do not occur with native nucleotides. The differences induced by these analogs suggest that the electronic technique is sensing KF's O-helix as it tests the stability of nascent base pairs.

  16. Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects.

    PubMed

    Liu, Yuanyue; Xiao, Hai; Goddard, William A

    2016-05-11

    Two-dimensional (2D) halide perovskites are emerging as promising candidates for nanoelectronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact material properties. In contrast to other popular 2D semiconductors (e.g., transition metal dichalcogenides MX2) for which defects typically induce harmful traps, we show that the electronic activities of defects in 2D perovskites are significantly tunable. For example, even with a fixed lattice orientation one can change the synthesis conditions to convert a line defect (edge or grain boundary) from electron acceptor to inactive site without deep gap states. We show that this difference originates from the enhanced ionic bonding in these perovskites compared with MX2. The donors tend to have high formation energies and the harmful defects are difficult to form at a low halide chemical potential. Thus, we unveil unique properties of defects in 2D perovskites and suggest practical routes to improve them.

  17. An active electron polarized scintillating GSO target for neutrino physics

    NASA Astrophysics Data System (ADS)

    Baiboussinov, B.; Braggio, C.; Cardini, A.; Carugno, G.; Congiu, F.; Gain, S.; Galeazzi, G.; Lai, A.; Lehman, A.; Mocci, P.; Mura, A.; Quochi, F.; Saba, M.; Saitta, B.; Sartori, G.

    2012-12-01

    The feasibility of an electron-polarized, active target to be used as detector in neutrino scattering experiments, suggested by several theoretical papers, has been investigated. We report on the properties of the paramagnetic crystal Gd2SiO5 (GSO), in which 7.7% of the total number of electrons present can be polarized by lowering the temperature and applying an intense external magnetic field. The material magnetic susceptibility has been measured down to cryogenic temperatures showing that for H=5 T and T=4 K about 80% of the maximum allowed magnetization can be attained. Also the spectral and time response of the crystal have been characterized and the scintillation process has been studied using a photomultiplier to measure the response to gamma rays irradiation and cosmic rays operating the GSO crystal at 13.5 K. An avalanche photodiode (APD) readout of the scintillation signal from the GSO crystal has also been performed, since the magnetic field-independent response of this device allows it to be placed close to the crystal in the cryogenic environment.

  18. Electronic Activation of a DNA Nanodevice Using a Multilayer Nanofilm.

    PubMed

    Jeong, Hyejoong; Ranallo, Simona; Rossetti, Marianna; Heo, Jiwoong; Shin, Jooseok; Park, Kwangyong; Ricci, Francesco; Hong, Jinkee

    2016-10-01

    A method to control activation of a DNA nanodevice by supplying a complementary DNA (cDNA) strand from an electro-responsive nanoplatform is reported. To develop functional nanoplatform, hexalayer nanofilm is precisely designed by layer-by-layer assembly technique based on electrostatic interaction with four kinds of materials: Hydrolyzed poly(β-amino ester) can help cDNA release from the film. A cDNA is used as a key building block to activate DNA nanodevice. Reduced graphene oxides (rGOs) and the conductive polymer provide conductivity. In particular, rGOs efficiently incorporate a cDNA in the film via several interactions and act as a barrier. Depending on the types of applied electronic stimuli (reductive and oxidative potentials), a cDNA released from the electrode can quantitatively control the activation of DNA nanodevice. From this report, a new system is successfully demonstrated to precisely control DNA release on demand. By applying more advanced form of DNA-based nanodevices into multilayer system, the electro-responsive nanoplatform will expand the availability of DNA nanotechnology allowing its improved application in areas such as diagnosis, biosensing, bioimaging, and drug delivery.

  19. Metronidazole activation and isolation of Clostridium acetobutylicum electron transport genes.

    PubMed Central

    Santangelo, J D; Jones, D T; Woods, D R

    1991-01-01

    An Escherichia coli F19 recA, nitrate reductase-deficient mutant was constructed by transposon mutagenesis and shown to be resistant to metronidazole. This mutant was a most suitable host for the isolation of Clostridium acetobutylicum genes on recombinant plasmids, which activated metronidazole and rendered the E. coli F19 strain sensitive to metronidazole. Twenty-five E. coli F19 clones containing different recombinant plasmids were isolated and classified into five groups on the basis of their sensitivity to metronidazole. The clones were tested for nitrate reductase, pyruvate-ferredoxin oxidoreductase, and hydrogenase activities. DNA hybridization and restriction endonuclease mapping revealed that four of the C. acetobutylicum insert DNA fragments on recombinant plasmids were linked in an 11.1-kb chromosomal fragment. DNA sequencing and amino acid homology studies indicated that this DNA fragment contained a flavodoxin gene which encoded a protein of 160 amino acids that activated metronidazole and made the E. coli F19 mutant very sensitive to metronidazole. The flavodoxin and hydrogenase genes which are involved in electron transfer systems were linked on the 11.1-kb DNA fragment from C. acetobutylicum. Images PMID:1991710

  20. Multiphase semiclassical approximation of an electron in a one-dimensional crystalline lattice - III. From ab initio models to WKB for Schroedinger-Poisson

    SciTech Connect

    Gosse, Laurent . E-mail: mauser@univie.ac.at

    2006-01-01

    This work is concerned with the semiclassical approximation of the Schroedinger-Poisson equation modeling ballistic transport in a 1D periodic potential by means of WKB techniques. It is derived by considering the mean-field limit of a N-body quantum problem, then K-multivalued solutions are adapted to the treatment of this weakly nonlinear system obtained after homogenization without taking into account for Pauli's exclusion principle. Numerical experiments display the behaviour of self-consistent wave packets and screening effects.

  1. Scaling law for the ion-induced electronic sputtering of intact biomolecules: Evidence of thermal activation

    SciTech Connect

    Szenes, G.

    2004-09-01

    A linear scaling is found for intact biomolecules in the form of ln(Y/S{sub e})-1/S{sub e} where Y, and S{sub e} are the sputtering yield and the electronic stopping power, respectively. The law is in good agreement with the experimental data for valine, leucine, and insulin molecules in various charge states in a broad range of S{sub e}. The thermal spike model of the author is applied and the activation energies of desorption U are obtained from the slope of the semilogarithmic lines. U is considerably higher for neutral leucine molecules than for ions. The Coulomb contribution to U for molecular ions does not depend on S{sub e} in a broad range. During sputtering, the specific heat is approximately 10% of its room temperature value for valine and leucine.

  2. Nano-fEM: protein localization using photo-activated localization microscopy and electron microscopy.

    PubMed

    Watanabe, Shigeki; Richards, Jackson; Hollopeter, Gunther; Hobson, Robert J; Davis, Wayne M; Jorgensen, Erik M

    2012-12-03

    Mapping the distribution of proteins is essential for understanding the function of proteins in a cell. Fluorescence microscopy is extensively used for protein localization, but subcellular context is often absent in fluorescence images. Immuno-electron microscopy, on the other hand, can localize proteins, but the technique is limited by a lack of compatible antibodies, poor preservation of morphology and because most antigens are not exposed to the specimen surface. Correlative approaches can acquire the fluorescence image from a whole cell first, either from immuno-fluorescence or genetically tagged proteins. The sample is then fixed and embedded for electron microscopy, and the images are correlated (1-3). However, the low-resolution fluorescence image and the lack of fiducial markers preclude the precise localization of proteins. Alternatively, fluorescence imaging can be done after preserving the specimen in plastic. In this approach, the block is sectioned, and fluorescence images and electron micrographs of the same section are correlated (4-7). However, the diffraction limit of light in the correlated image obscures the locations of individual molecules, and the fluorescence often extends beyond the boundary of the cell. Nano-resolution fluorescence electron microscopy (nano-fEM) is designed to localize proteins at nano-scale by imaging the same sections using photo-activated localization microscopy (PALM) and electron microscopy. PALM overcomes the diffraction limit by imaging individual fluorescent proteins and subsequently mapping the centroid of each fluorescent spot (8-10). We outline the nano-fEM technique in five steps. First, the sample is fixed and embedded using conditions that preserve the fluorescence of tagged proteins. Second, the resin blocks are sectioned into ultrathin segments (70-80 nm) that are mounted on a cover glass. Third, fluorescence is imaged in these sections using the Zeiss PALM microscope. Fourth, electron dense structures are

  3. Emission of thermally activated electrons from rare gas clusters irradiated with intense VUV light pulses from a free electron laser.

    PubMed

    Laarmann, T; Rusek, M; Wabnitz, H; Schulz, J; de Castro, A R B; Gürtler, P; Laasch, W; Möller, T

    2005-08-05

    The ionization dynamics of Ar and Xe clusters irradiated with intense vacuum ultraviolet light from a free-electron laser is investigated using photoelectron spectroscopy. Clusters comprising between 70 and 900 atoms were irradiated with femtosecond pulses at 95 nm wavelength (approximately 13 eV photon energy) and a peak intensity of approximately 4 x 10(12) W/cm2. A broad thermal distribution of emitted electrons from clusters with a maximum kinetic energy up to 30-40 eV is observed. The observation of relatively low-energy photoelectrons is in good agreement with calculations using a time-dependent Thomas-Fermi model and gives experimental evidence of an outer ionization process of the clusters, due to delayed thermoelectronic emission.

  4. The low-mode approximation for modeling of stellar activity in single-layer and two-layer media

    NASA Astrophysics Data System (ADS)

    Yukhina, Nadezhda; Popova, Helen; Potemina, Ksenia

    The cycles of solar magnetic activity are connected with a solar dynamo that operates in the convective zone. Solar dynamo mechanism is based on the combined action of the differential rotation and the alpha-effect. Application of these concepts allows us to get an oscillating solution as a wave of the toroidal field propagating from middle latitudes to the equator. We investigated the dynamo model with the meridional circulation by the low-mode approach. This approach is based on an assumption that the solar magnetic field can be described by non-linear dynamical systems with a relatively small number of parameters. Such non-linear dynamical systems are based on the equations of dynamo models. With this method dynamical systems have been built for single and double layer media and contain the meridional flow and thickness of the convection zone of the star. It was shown the possibility of coexistence of quiasi-biennial and 22-year cycle and existence of the triple cycle (quasi-biennial, 22- and hundred-year cycles). We obtained the different regimes (oscillations, vacillations, dynamo-bursts) depending on the value of the dynamo-number, the meridional circulation, and thickness of the convection zone. We discuss the features of these regimes and compare them with the observed features of evolution of the solar and geo magnetic fields. We built batterfly-diagrams for the helicity, the toroidal and poloidal magnetic field for different regimes.

  5. Single cell activity reveals direct electron transfer in methanotrophic consortia

    NASA Astrophysics Data System (ADS)

    McGlynn, Shawn E.; Chadwick, Grayson L.; Kempes, Christopher P.; Orphan, Victoria J.

    2015-10-01

    Multicellular assemblages of microorganisms are ubiquitous in nature, and the proximity afforded by aggregation is thought to permit intercellular metabolic coupling that can accommodate otherwise unfavourable reactions. Consortia of methane-oxidizing archaea and sulphate-reducing bacteria are a well-known environmental example of microbial co-aggregation; however, the coupling mechanisms between these paired organisms is not well understood, despite the attention given them because of the global significance of anaerobic methane oxidation. Here we examined the influence of interspecies spatial positioning as it relates to biosynthetic activity within structurally diverse uncultured methane-oxidizing consortia by measuring stable isotope incorporation for individual archaeal and bacterial cells to constrain their potential metabolic interactions. In contrast to conventional models of syntrophy based on the passage of molecular intermediates, cellular activities were found to be independent of both species intermixing and distance between syntrophic partners within consortia. A generalized model of electric conductivity between co-associated archaea and bacteria best fit the empirical data. Combined with the detection of large multi-haem cytochromes in the genomes of methanotrophic archaea and the demonstration of redox-dependent staining of the matrix between cells in consortia, these results provide evidence for syntrophic coupling through direct electron transfer.

  6. Enthalpy/entropy driven activation of the first interquinone electron transfer in bacterial photosynthetic reaction centers embedded in vesicles of physiologically important phospholipids.

    PubMed

    Milano, Francesco; Dorogi, Márta; Szebényi, Kornélia; Nagy, László; Maróti, Péter; Váró, György; Giotta, Livia; Agostiano, Angela; Trotta, Massimo

    2007-01-01

    The thermodynamics and kinetics of light-induced electron transfer in bacterial photosynthetic RCs are sensitive to physiologically important lipids (phosphatidylcholine, cardiolipin and phosphatidylglycerol) in the environment. The analysis of the temperature-dependence of the rate of the P(+)Q(A)(-)Q(B)-->P(+)Q(A)Q(B)(-) interquinone electron transfer revealed high enthalpy change of activation in zwitterionic or neutral micelles and vesicles and low enthalpy change of activation in vesicles constituted of negatively charged phospholipids. The entropy change of activation was compensated by the changes of enthalpy, thus the free energy change of activation ( approximately 500 meV) did not show large variation in vesicles of different lipids.

  7. Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation

    NASA Astrophysics Data System (ADS)

    Marmodoro, Alberto; Ernst, Arthur; Ostanin, Sergei; Sandratskii, Leonid; Trevisanutto, Paolo E.; Lathiotakis, Nektarios N.; Staunton, Julie B.

    2016-12-01

    The nonlocal coherent-potential approximation provides a systematic technique for the study of short-range ordering effects in a variety of disordered systems. In its original formulation the technique, however, shows an unwanted dependence on details in the coarse-grained effective medium construction. This is particularly evident in the study of k ⃗-resolved quantities, such as the Bloch spectral function and other non-site-diagonal observables. We remove the issue and recover fully physical results in first principles studies of real materials, by means of a resampling procedure first proposed for model tight-binding Hamiltonians. The prescription is further generalized to the case of complex unit cell compounds, with more than a single sublattice, and illustrated through examples from metallic alloys and disordered local moment simulations of paramagnetism in the prototype iron-based superconductor FeSe.

  8. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: Magnetic Properties of One-Dimensional Ferromagnetic Mixed-Spin Model within Tyablikov Decoupling Approximation

    NASA Astrophysics Data System (ADS)

    Chen, Yuan; Xiang, Ying; Song, Chuang-Chuang

    2010-10-01

    In this paper, we apply the two-time Green's function method, and provide a simple way to study the magnetic properties of one-dimensional spin-(S,s) Heisenberg ferromagnets. The magnetic susceptibility and correlation functions are obtained by using the Tyablikov decoupling approximation. Our results show that the magnetic susceptibility and correlation length are a monotonically decreasing function of temperature regardless of the mixed spins. It is found that in the case of S=s, our results of one-dimensional mixed-spin model is reduced to be those of the isotropic ferromagnetic Heisenberg chain in the whole temperature region. Our results for the susceptibility are in agreement with those obtained by other theoretical approaches.

  9. Fuzzy electron density fragments in macromolecular quantum chemistry, combinatorial quantum chemistry, functional group analysis, and shape-activity relations.

    PubMed

    Mezey, Paul G

    2014-09-16

    Conspectus Just as complete molecules have no boundaries and have "fuzzy" electron density clouds approaching zero density exponentially at large distances from the nearest nucleus, a physically justified choice for electron density fragments exhibits similar behavior. Whereas fuzzy electron densities, just as any fuzzy object, such as a thicker cloud on a foggy day, do not lend themselves to easy visualization, one may partially overcome this by using isocontours. Whereas a faithful representation of the complete fuzzy density would need infinitely many such isocontours, nevertheless, by choosing a selected few, one can still obtain a limited pictorial representation. Clearly, such images are of limited value, and one better relies on more complete mathematical representations, using, for example, density matrices of fuzzy fragment densities. A fuzzy density fragmentation can be obtained in an exactly additive way, using the output from any of the common quantum chemical computational techniques, such as Hartree-Fock, MP2, and various density functional approaches. Such "fuzzy" electron density fragments properly represented have proven to be useful in a rather wide range of applications, for example, (a) using them as additive building blocks leading to efficient linear scaling macromolecular quantum chemistry computational techniques, (b) the study of quantum chemical functional groups, (c) using approximate fuzzy fragment information as allowed by the holographic electron density theorem, (d) the study of correlations between local shape and activity, including through-bond and through-space components of interactions between parts of molecules and relations between local molecular shape and substituent effects, (e) using them as tools of density matrix extrapolation in conformational changes, (f) physically valid averaging and statistical distribution of several local electron densities of common stoichiometry, useful in electron density databank mining, for

  10. Fourier-spectral element approximation of the ion–electron Braginskii system with application to tokamak edge plasma in divertor configuration

    SciTech Connect

    Minjeaud, Sebastian; Pasquetti, Richard

    2016-09-15

    Due to the extreme conditions required to produce energy by nuclear fusion in tokamaks, simulating the plasma behavior is an important but challenging task. We focus on the edge part of the plasma, where fluid approaches are probably the best suited, and our approach relies on the Braginskii ion–electron model. Assuming that the electric field is electrostatic, this yields a set of 10 strongly coupled and non-linear conservation equations that exhibit multiscale and anisotropy features. The computational domain is a torus of complex geometrical section, that corresponds to the divertor configuration, i.e. with an “X-point” in the magnetic surfaces. To capture the complex physics that is involved, high order methods are used: The time-discretization is based on a Strang splitting, that combines implicit and explicit high order Runge–Kutta schemes, and the space discretization makes use of the spectral element method in the poloidal plane together with Fourier expansions in the toroidal direction. The paper thoroughly describes the algorithms that have been developed, provides some numerical validations of the key algorithms and exhibits the results of preliminary numerical experiments. In particular, we point out that the highest frequency of the system is intermediate between the ion and electron cyclotron frequencies.

  11. The application of the McLachlan approximation to π-electron open-shell crystal orbital calculations on columnar stacks of macrocyclic radical ions

    NASA Astrophysics Data System (ADS)

    Honeybourne, Colin L.

    The criterion of Katz et al., for the minimum required velocity for charge carriers in a band has been used to identify those columnar stacks of radical ions to which the band model is applicable in the context of extrinsic semiconduction. The open-shell π-electron crystal orbital methods used are those of Ladik and of Honeybourne, the latter method being presented herein. On the basis of the width of the band housing the odd α-electron (and the consequent charge carrier velocity) the band model is applicable to the majority of radical cations studied and to the radical anions of compounds [5, 14]-dihydrodibenzo [b, i] [1, 4, 5, 8, 9, 11, 12, 14] octaaza cyclotetradecine and tetrabenzo [b, f, j, n] [1, 5, 9, 13] tetraaza cyclohexadecine at an interplanar separation of 0·373 nm. At a separation of 0·336 nm, the band model is applicable to all twenty two pseudo-linear, perfectly columnar stacks of macrocyclic radical ions.

  12. Theory of divalent main group H2 activation: electronics and quasiclassical trajectories.

    PubMed

    Devarajan, Deepa; Doubleday, Charles E; Ess, Daniel H

    2013-08-05

    Density functional theory (DFT), absolutely localized molecular orbital (ALMO) analysis, and quasiclassical trajectories (QCTs) were used to study the structure, barrier heights, thermodynamics, electronic properties, and dynamics of dihydrogen (H2) activation by singlet divalent main group compounds (ER2; E = C, Si, Ge). ALMO energy and charge decomposition calculations reveal that in the transition state CR2 acts as an ambiphile toward H2 because of equal forward-bonding and back-bonding orbital stabilization while SiR2 and GeR2 act as nucleophiles with dominant orbital energy stabilization arising from ER2 to H2 donation. Frontier molecular orbital (FMO) energy gaps do not provide a reasonable estimate of energy stabilization gained between the ER2 and H2 in the transition state or an accurate description of the nucleophilic versus electrophilic character because of electron repulsion and orbital overlap influences that are neglected. In CR2 transition states, forward-bonding and back-bonding are maximized in the nonleast motion geometry. In contrast, SiR2/GeR2 transition states have side-on geometries to avoid electron-electron repulsion. Electron repulsion, rather than orbital interactions, also determines the relative barrier heights of CR2 versus SiR2/GeR2 reactions. Examination of barrier heights and reaction energies shows a clear kinetic-thermodynamic relationship for ER2 activation of H2. A computational survey of R groups on ER2 divalent atom centers was performed to explore the possibility for H2 activation to occur with a low barrier and thermodynamically reversible. QCTs show that dihydrogen approach and reaction with CR2 may involve geometries significantly different than the static transition-state structure. In contrast, trajectories for dihydrogen addition to SiR2 involve geometries close to the side-on approach suggested by the static transition-state structure. QCTs also demonstrate that addition of H2 to CR2 and SiR2 is dynamically concerted

  13. Electronic Word of Mouth on Twitter About Physical Activity in the United States: Exploratory Infodemiology Study

    PubMed Central

    Campo, Shelly; Janz, Kathleen F; Eckler, Petya; Yang, Jingzhen; Snetselaar, Linda G; Signorini, Alessio

    2013-01-01

    Background Twitter is a widely used social medium. However, its application in promoting health behaviors is understudied. Objective In order to provide insights into designing health marketing interventions to promote physical activity on Twitter, this exploratory infodemiology study applied both social cognitive theory and the path model of online word of mouth to examine the distribution of different electronic word of mouth (eWOM) characteristics among personal tweets about physical activity in the United States. Methods This study used 113 keywords to retrieve 1 million public tweets about physical activity in the United States posted between January 1 and March 31, 2011. A total of 30,000 tweets were randomly selected and sorted based on numbers generated by a random number generator. Two coders scanned the first 16,100 tweets and yielded 4672 (29.02%) tweets that they both agreed to be about physical activity and were from personal accounts. Finally, 1500 tweets were randomly selected from the 4672 tweets (32.11%) for further coding. After intercoder reliability scores reached satisfactory levels in the pilot coding (100 tweets separate from the final 1500 tweets), 2 coders coded 750 tweets each. Descriptive analyses, Mann-Whitney U tests, and Fisher exact tests were performed. Results Tweets about physical activity were dominated by neutral sentiments (1270/1500, 84.67%). Providing opinions or information regarding physical activity (1464/1500, 97.60%) and chatting about physical activity (1354/1500, 90.27%) were found to be popular on Twitter. Approximately 60% (905/1500, 60.33%) of the tweets demonstrated users’ past or current participation in physical activity or intentions to participate in physical activity. However, social support about physical activity was provided in less than 10% of the tweets (135/1500, 9.00%). Users with fewer people following their tweets (followers) (P=.02) and with fewer accounts that they followed (followings) (P=.04

  14. 75 FR 17832 - Proposed Information Collection (VA Loan Electronic Reporting Interface (VALERI) System) Activity...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-07

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF VETERANS AFFAIRS Proposed Information Collection (VA Loan Electronic Reporting Interface (VALERI) System) Activity... techniques or the use of other forms of information technology. Title: VA Loan Electronic Reporting...

  15. 75 FR 33898 - Agency Information Collection (VA Loan Electronic Reporting Interface (VALERI) System) Activity...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-06-15

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF VETERANS AFFAIRS Agency Information Collection (VA Loan Electronic Reporting Interface (VALERI) System) Activity.... 2900-0021.'' SUPPLEMENTARY INFORMATION: Title: VA Loan Electronic Reporting Interface (VALERI)...

  16. 78 FR 36642 - Proposed Information Collection (VA Loan Electronic Reporting Interface (VALERI) System) Activity...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-06-18

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF VETERANS AFFAIRS Proposed Information Collection (VA Loan Electronic Reporting Interface (VALERI) System) Activity... techniques or the use of other forms of information technology. Title: VA Loan Electronic Reporting...

  17. Discharge Chamber Primary Electron Modeling Activities in Three-Dimensions

    NASA Technical Reports Server (NTRS)

    Steuber, Thomas J.

    2004-01-01

    Designing discharge chambers for ion thrusters involves many geometric configuration decisions. Various decisions will impact discharge chamber performance with respect to propellant utilization efficiency, ion production costs, and grid lifetime. These hardware design decisions can benefit from the assistance of computational modeling. Computational modeling for discharge chambers has been limited to two-dimensional codes that leveraged symmetry for interpretation into three-dimensional analysis. This paper presents model development activities towards a three-dimensional discharge chamber simulation to aid discharge chamber design decisions. Specifically, of the many geometric configuration decisions toward attainment of a worthy discharge chamber, this paper focuses on addressing magnetic circuit considerations with a three-dimensional discharge chamber simulation as a tool. With this tool, candidate discharge chamber magnetic circuit designs can be analyzed computationally to gain insight into factors that may influence discharge chamber performance such as: primary electron loss width in magnetic cusps, cathode tip position with respect to the low magnetic field volume, definition of a low magnetic field region, and maintenance of a low magnetic field region across the grid span. Corroborating experimental data will be obtained from mockup hardware tests. Initially, simulated candidate magnetic circuit designs will resemble previous successful thruster designs. To provide opportunity to improve beyond previous performance benchmarks, off-design modifications will be simulated and experimentally tested.

  18. Using Electronic Neutron Generators in Active Interrogation to Detect Shielded Fissionable Material

    SciTech Connect

    D. L. Chichester; E. H. Seabury

    2008-10-01

    Experiments have been performed at Idaho National Laboratory to study methodology and instrumentation for performing neutron active interrogation die-away analyses for the purpose of detecting shielded fissionable material. Here we report initial work using a portable DT electronic neutron generator with a He-3 fast neutron detector to detect shielded fissionable material including >2 kg quantities of enriched uranium and plutonium. Measurements have been taken of bare material as well as of material hidden within a large plywood cube. Results from this work have demonstrated the efficacy of the die-away neutron measurement technique for quickly detecting the presence of special nuclear material hidden within plywood shields by analyzing the time dependent neutron signals in-between neutron generator pulses. Using a DT electronic neutron generator operating at 300 Hz with a yield of approximately 0.36 x 10**8 neutrons per second, 2.2 kg of enriched uranium hidden within a 0.60 m x 0.60 m x 0.70 m volume of plywood was positively detected with a measurement signal 2-sigma above the passive background within 1 second. Similarly, for a 500 second measurement period a lower detection limit of approaching the gram level could be expected with the same simple set-up.

  19. 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)

  20. Activation of the human neutrophil NADPH oxidase results in coupling of electron carrier function between ubiquinone-10 and cytochrome b559.

    PubMed

    Gabig, T G; Lefker, B A

    1985-04-10

    The enzymatic activity underlying the respiratory burst in human neutrophils was examined in a subcellular fraction with high specific activity and shown to be a membrane-associated complex of a flavoprotein, ubiquinone-10, and cytochrome b559 in an approximate 1.3:1:2 molar ratio. Study of the redox poise of these electron carriers indicated that electron flow in the intact complex from unstimulated cells proceeded: NADPH----E-FAD----ubiquinone-10. Similar studies on the complex prepared from stimulated neutrophils indicated that electron flow proceeded: NADPH----E-FAD----ubiquinone-10----cytochrome b559----oxygen. The active enzyme complex was inhibited by p-chloromercuribenzoate. Inhibition persisted after removal of excess inhibitor, was reversed by dithiothreitol, and could be blocked by prior addition of substrate (NADPH). Inhibition of the active oxidase complex by p-chloromercuribenzoate also inhibited electron flow from NADPH to all purported electron carriers in the chain (i.e. E-FAD, ubiquinone-10, and cytochrome b559). We conclude that activation of the oxidase enzyme complex in the intact neutrophil resulted in linkage of electron carrier function between endogenous ubiquinone-10 and cytochrome b559 and was without demonstrable effect on proximal electron flow. The p-chloromercuribenzoate sensitive site(s) proximal to the initial electron acceptor (E-FAD) did not appear to be altered by the cellular activation process.

  1. 12 CFR 7.5003 - Composite authority to engage in electronic activities.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...

  2. 12 CFR 7.5003 - Composite authority to engage in electronic activities.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 1 2014-01-01 2014-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...

  3. 12 CFR 7.5003 - Composite authority to engage in electronic activities.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 1 2012-01-01 2012-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...

  4. 12 CFR 7.5003 - Composite authority to engage in electronic activities.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 1 2013-01-01 2013-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...

  5. 12 CFR 7.5003 - Composite authority to engage in electronic activities.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 1 2011-01-01 2011-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...

  6. Effectiveness of Electronic Textbooks with Embedded Activities on Student Learning

    ERIC Educational Resources Information Center

    Porter, Paula L.

    2010-01-01

    Current versions of electronic textbooks mimic the format and structure of printed textbooks; however, the electronic capabilities of these new versions of textbooks offer the potential of embedding interactive features of web-based learning within the context of a textbook. This dissertation research study was conducted to determine if student…

  7. Fast crystallization of amorphous Gd2Zr2O7 induced by thermally activated electron-beam irradiation

    PubMed Central

    Huang, Zhangyi; Qi, Jianqi; Zhou, Li; Feng, Zhao; Yu, Xiaohe; Gong, Yichao; Yang, Mao; Shi, Qiwu; Wei, Nian; Lu, Tiecheng

    2015-01-01

    We investigate the ionization and displacement effects of an electron-beam (e-beam) on amorphous Gd2Zr2O7 synthesized by the co-precipitation and calcination methods. The as-received amorphous specimens were irradiated under electron beams at different energies (80 keV, 120 keV, and 2 MeV) and then characterized by X-ray diffraction and transmission electron microscopy. A metastable fluorite phase was observed in nanocrystalline Gd2Zr2O7 and is proposed to arise from the relatively lower surface and interface energy compared with the pyrochlore phase. Fast crystallization could be induced by 120 keV e-beam irradiation (beam current = 0.47 mA/cm2). The crystallization occurred on the nanoscale upon ionization irradiation at 400 °C after a dose of less than 1017 electrons/cm2. Under e-beam irradiation, the activation energy for the grain growth process was approximately 10 kJ/mol, but the activation energy was 135 kJ/mol by calcination in a furnace. The thermally activated ionization process was considered the fast crystallization mechanism. PMID:26648597

  8. Light-Activated Protein Inhibition through Photoinduced Electron Transfer of a Ruthenium(II)–Cobalt(III) Bimetallic Complex

    PubMed Central

    Holbrook, Robert J.; Weinberg, David J.; Peterson, Mark D.; Weiss, Emily A.; Meade, Thomas J.

    2015-01-01

    We describe a mechanism of light activation that initiates protein inhibitory action of a biologically inert Co(III) Schiff base (Co(III)-sb) complex. Photoinduced electron transfer (PET) occurs from a Ru(II) bipyridal complex to a covalently attached Co(III) complex and is gated by conformational changes that occur in tens of nanoseconds. Reduction of the Co(III)-sb by PET initiates displacement of the inert axial imidazole ligands, promoting coordination to active site histidines of α-thrombin. Upon exposure to 455 nm light, the rate of ligand exchange with 4-methylimidazole, a histidine mimic, increases by approximately 5-fold, as observed by NMR spectroscopy. Similarly, the rate of α-thrombin inhibition increases over 5-fold upon irradiation. These results convey a strategy for light activation of inorganic therapeutic agents through PET utilizing redox-active metal centers. PMID:25671465

  9. Light-activated protein inhibition through photoinduced electron transfer of a ruthenium(II)–cobalt(III) bimetallic complex

    DOE PAGES

    Holbrook, Robert J.; Weinberg, David J.; Peterson, Mark D.; ...

    2015-02-11

    In this paper, we describe a mechanism of light activation that initiates protein inhibitory action of a biologically inert Co(III) Schiff base (Co(III)-sb) complex. Photoinduced electron transfer (PET) occurs from a Ru(II) bipyridal complex to a covalently attached Co(III) complex and is gated by conformational changes that occur in tens of nanoseconds. Reduction of the Co(III)-sb by PET initiates displacement of the inert axial imidazole ligands, promoting coordination to active site histidines of α-thrombin. Upon exposure to 455 nm light, the rate of ligand exchange with 4-methylimidazole, a histidine mimic, increases by approximately 5-fold, as observed by NMR spectroscopy. Similarly,more » the rate of α-thrombin inhibition increases over 5-fold upon irradiation. Finally, these results convey a strategy for light activation of inorganic therapeutic agents through PET utilizing redox-active metal centers.« less

  10. Light-activated protein inhibition through photoinduced electron transfer of a ruthenium(II)–cobalt(III) bimetallic complex

    SciTech Connect

    Holbrook, Robert J.; Weinberg, David J.; Peterson, Mark D.; Weiss, Emily A.; Meade, Thomas J.

    2015-02-11

    In this paper, we describe a mechanism of light activation that initiates protein inhibitory action of a biologically inert Co(III) Schiff base (Co(III)-sb) complex. Photoinduced electron transfer (PET) occurs from a Ru(II) bipyridal complex to a covalently attached Co(III) complex and is gated by conformational changes that occur in tens of nanoseconds. Reduction of the Co(III)-sb by PET initiates displacement of the inert axial imidazole ligands, promoting coordination to active site histidines of α-thrombin. Upon exposure to 455 nm light, the rate of ligand exchange with 4-methylimidazole, a histidine mimic, increases by approximately 5-fold, as observed by NMR spectroscopy. Similarly, the rate of α-thrombin inhibition increases over 5-fold upon irradiation. Finally, these results convey a strategy for light activation of inorganic therapeutic agents through PET utilizing redox-active metal centers.

  11. 76 FR 56503 - Agency Information Collection Activity (VSO Access to VHA Electronic Health Records) Under OMB...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-09-13

    ... AFFAIRS Agency Information Collection Activity (VSO Access to VHA Electronic Health Records) Under OMB... INFORMATION: Title: VSO Access to VHA Electronic Health Records, VA Form 10- 0400. OMB Control Number: 2900... recorded in VHA electronic health records system. An agency may not conduct or sponsor, and a person is......

  12. 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.

  13. Impact of active geomagnetic conditions on stimulated radiation during ionospheric second electron gyroharmonic heating

    NASA Astrophysics Data System (ADS)

    Bordikar, M. R.; Scales, W. A.; Mahmoudian, A.; Kim, H.; Bernhardt, P. A.; Redmon, R.; Samimi, A. R.; Brizcinski, S.; McCarrick, M. J.

    2014-01-01

    Recently, narrowband emissions ordered near the H+ (proton) gyrofrequency (fcH) were reported in the stimulated electromagnetic emission (SEE) spectrum during active geomagnetic conditions. This work presents new observations and theoretical analysis of these recently discovered emissions. These emission lines are observed in the stimulated electromagnetic emission (SEE) spectrum when the transmitter is tuned near the second electron gyroharmonic frequency (2fce) during recent ionospheric modification experiments at the High Frequency Active Auroral Research (HAARP) facility near Gakona, Alaska. The spectral lines are typically shifted below and above the pump wave frequency by harmonics of a frequency roughly 10% less than fcH (≈ 800 Hz) with a narrow emission bandwidth less than the O+ gyrofrequency (≈ 50 Hz). However, new observations and analysis of emission lines ordered by a frequency approximately 10% greater than fcH are presented here for the first time as well. The interaction altitude for the heating for all the observations is in the range of 160 km up to 200 km. As described previously, proton precipitation due to active geomagnetic conditions is considered as the reason for the presence of H+ ions known to be a minor background constituent in this altitude region. DMSP satellite observations over HAARP during the heating experiments and ground-based magnetometer and riometer data validate active geomagnetic conditions. The theory of parametric decay instability in multi-ion component plasma including H+ ions as a minority species described in previous work is expanded in light of simultaneously observed preexisting SEE features to interpret the newly reported observations. Impact of active geomagnetic conditions on the SEE spectrum as a diagnostic tool for proton precipitation event characterization is discussed.

  14. Correlation between Electron Transport and Shear Alfven Activity in the National Spherical Torus Experiment

    SciTech Connect

    Stutman, D.; Delgado-Aparicio, L.; Finkenthal, M.; Tritz, K.; Gorelenkov, N.; Fredrickson, E.; Kaye, S.; Mazzucato, E.

    2009-03-20

    We report the observation of a correlation between shear Alfven eigenmode activity and electron transport in plasma regimes where the electron temperature gradient is flat, and thus the drive for temperature gradient microinstabilities is absent. Plasmas having rapid central electron transport show intense, broadband global Alfven eigenmode (GAE) activity in the 0.5-1.1 MHz range, while plasmas with low transport are essentially GAE-free. The first theoretical assessment of a GAE-electron transport connection indicates that overlapping modes can resonantly couple to the bulk thermal electrons and induce their stochastic diffusion.

  15. Experimental determination of water activity for binary aqueous cerium(III) ionic solutions: application to an assessment of the predictive capability of the binding mean spherical approximation model.

    PubMed

    Ruas, Alexandre; Simonin, Jean-Pierre; Turq, Pierre; Moisy, Philippe

    2005-12-08

    This work is aimed at a description of the thermodynamic properties of actinide salt solutions at high concentration. The predictive capability of the binding mean spherical approximation (BIMSA) theory to describe the thermodynamic properties of electrolytes is assessed in the case of aqueous solutions of lanthanide(III) nitrate and chloride salts. Osmotic coefficients of cerium(III) nitrate and chloride were calculated from other lanthanide(III) salts properties. In parallel, concentrated binary solutions of cerium nitrate were prepared in order to measure experimentally its water activity and density as a function of concentration, at 25 degrees C. Water activities of several binary solutions of cerium chloride were also measured to check existing data on this salt. Then, the properties of cerium chloride and cerium nitrate solutions were compared within the BIMSA model. Osmotic coefficient values for promethium nitrate and promethium chloride given by this theory are proposed. Finally, water activity measurements were made to examine the fact that the ternary system Ce(NO3)3/HNO3/H2O and the quaternary system Ce(NO3)3/HNO3/N2H5NO3/H2O may be regarded as "simple solutions" (in the sense of Zdanovskii and Mikulin).

  16. 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.

  17. Electron-beam activated thermal sputtering of thermoelectric materials

    SciTech Connect

    Wu Jinsong; Dravid, Vinayak P.; He Jiaqing; Han, Mi-Kyung; Sootsman, Joseph R.; Girard, Steven; Arachchige, Indika U.; Kanatzidis, Mercouri G.

    2011-08-15

    Thermoelectricity and Seebeck effect have long been observed and validated in bulk materials. With the development of advanced tools of materials characterization, here we report the first observation of such an effect in the nanometer scale: in situ directional sputtering of several thermoelectric materials inside electron microscopes. The temperature gradient introduced by the electron beam creates a voltage-drop across the samples, which enhances spontaneous sputtering of specimen ions. The sputtering occurs along a preferential direction determined by the direction of the temperature gradient. A large number of nanoparticles form and accumulate away from the beam location as a result. The sputtering and re-crystallization are found to occur at temperatures far below the melting points of bulk materials. The sputtering occurs even when a liquid nitrogen cooling holder is used to keep the overall temperature at -170 deg. C. This unique phenomenon that occurred in the nanometer scale may provide useful clues to understanding the mechanism of thermoelectric effect.

  18. Electron-beam activated thermal sputtering of thermoelectric materials.

    SciTech Connect

    Wu, J.; He, J.; Han, M-K.; Sootsman, J. R.; Girard, S.; Arachchige, I. U.; Kanatzidis, M. G.; Dravid, V. P.

    2011-08-01

    Thermoelectricity and Seebeck effect have long been observed and validated in bulk materials. With the development of advanced tools of materials characterization, here we report the first observation of such an effect in the nanometer scale: in situ directional sputtering of several thermoelectric materials inside electron microscopes. The temperature gradient introduced by the electron beam creates a voltage-drop across the samples, which enhances spontaneous sputtering of specimen ions. The sputtering occurs along a preferential direction determined by the direction of the temperature gradient. A large number of nanoparticles form and accumulate away from the beam location as a result. The sputtering and re-crystallization are found to occur at temperatures far below the melting points of bulk materials. The sputtering occurs even when a liquid nitrogen cooling holder is used to keep the overall temperature at -170 C. This unique phenomenon that occurred in the nanometer scale may provide useful clues to understanding the mechanism of thermoelectric effect.

  19. When electron transfer meets electron transport in redox-active molecular nanojunctions.

    PubMed

    Janin, Marion; Ghilane, Jalal; Lacroix, Jean-Christophe

    2013-02-13

    A scanning electrochemical microscope (SECM) was used to arrange two microelectrodes face-to-face separated by a micrometric gap. Polyaniline (PANI) was deposited electrochemically from the SECM tip side until it bridged the two electrodes. The junctions obtained were characterized by following the current through the PANI as a function of its electrochemical potential measured versus a reference electrode acting as a gate electrode in a solid-state transistor. PANI nanojunctions showed conductances below 100 nS in the oxidized state, indicating control of the charge transport within the whole micrometric gap by a limited number of PANI wires. The SECM configuration makes it possible to observe in the same experiment and in the same current range the electron-transfer and electron-transport processes. These two phenomena are distinguished here and characterized by following the variation of the current with the bias voltage and the scan rate. The electron-transfer current changes with the scan rate, while the charge-transport current varies with the bias voltage. Finally, despite the initially micrometric gap, a junction where the conductance is controlled by a single oligoaniline strand is achieved.

  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. Spatial approximations between residues 6 and 12 in the amino-terminal region of glucagon-like peptide 1 and its receptor: a region critical for biological activity.

    PubMed

    Chen, Quan; Pinon, Delia I; Miller, Laurence J; Dong, Maoqing

    2010-08-06

    Understanding the molecular basis of natural ligand binding and activation of the glucagon-like peptide 1 (GLP1) receptor may facilitate the development of agonist drugs useful for the management of type 2 diabetes mellitus. We previously reported molecular approximations between carboxyl-terminal residues 24 and 35 within GLP1 and its receptor. In this work, we have focused on the amino-terminal region of GLP1, known to be critical for receptor activation. We developed two high-affinity, full agonist photolabile GLP1 probes having sites of covalent attachment in positions 6 and 12 of the 30-residue peptide (GLP1(7-36)). Both probes bound to the receptor specifically and covalently labeled single distinct sites. Chemical and protease cleavage of the labeled receptor identified the juxtamembrane region of its amino-terminal domain as the region of covalent attachment of the position 12 probe, whereas the region of labeling by the position 6 probe was localized to the first extracellular loop. Radiochemical sequencing identified receptor residue Tyr(145), adjacent to the first transmembrane segment, as the site of labeling by the position 12 probe, and receptor residue Tyr(205), within the first extracellular loop, as the site of labeling by the position 6 probe. These data provide support for a common mechanism for natural ligand binding and activation of family B G protein-coupled receptors. This region of interaction of peptide amino-terminal domains with the receptor may provide a pocket that can be targeted by small molecule agonists.

  2. Active parallel redundancy for electronic integrator-type control circuits

    NASA Technical Reports Server (NTRS)

    Peterson, R. A.

    1971-01-01

    Circuit extends concept of redundant feedback control from type-0 to type-1 control systems. Inactive channels are slaves to the active channel, if latter fails, it is rejected and slave channel is activated. High reliability and elimination of single-component catastrophic failure are important in closed-loop control systems.

  3. Auger-electron angular distributions calculated without the two-step approximation: Calculation of angle-resolved resonant Auger spectra of C{sub 2}H{sub 2}

    SciTech Connect

    Colle, Renato; Embriaco, Davide; Massini, Michol; Simonucci, Stefano; Taioli, Simone

    2004-10-01

    Analytic expressions for the direct, resonant, and interference contributions to the differential cross section of a resonant Auger process, produced by the inner-shell photoionization of a linear molecule either 'fixed in space' or belonging to a gas of randomly oriented molecules, have been derived following Dill's procedures [Dill et al., Phys. Rev. Lett. 45, 1393 (1980)], but going beyond the two-step approximation. Angle-resolved Auger spectra of the C{sub 2}H{sub 2} molecule measured on top of the C 1s{yields}{pi}* resonance [Kivimaeki et al., J. Phys. B 30, 4279 (1997)] have been calculated together with asymmetry parameters, analyzing also the different contributions to the electron angular distributions.

  4. High-resolution electron microscopy analysis of structural defects in a (2/1, 5/3)-type approximant of a decagonal quasicrystal of an Al-Pd-Mn alloy

    SciTech Connect

    Yu, D.P.; Ren, G.; Zhang, Z.

    1996-10-01

    Structural defects were analyzed by means of high-resolution electron microscopy (HREM) in a crystalline (2/1, 5/3)-type Fibonacci approximant of an Al-Pd-Mn alloy system. A kind of stacking fault is observed with a projected displacement vector R parallel to the [{minus}3 0 29] direction; its amplitude {vert_bar}R{vert_bar} = 2a sin 18 deg = 1.19 nm, and its habit plane lies in the (1 0 1) plane. Two kinds of domain boundaries have been found and the domains are related by a 180 deg rotation around the c-axis plus a displacement along the [3 0 {minus}29] or the [{minus}3 0 {minus}29] direction in a plane perpendicular to the b-axis. The domain boundary planes are the {l_brace}1 0 1{r_brace} planes.

  5. A new active solder for joining electronic components

    SciTech Connect

    SMITH,RONALD W.; VIANCO,PAUL T.; HERNANDEZ,CYNTHIA L.; LUGSCHEIDER,E.; RASS,I.; HILLEN,F.

    2000-05-11

    Electronic components and micro-sensors utilize ceramic substrates, copper and aluminum interconnect and silicon. The joining of these combinations require pre-metallization such that solders with fluxes can wet such combinations of metals and ceramics. The paper will present a new solder alloy that can bond metals, ceramics and composites. The alloy directly wets and bonds in air without the use flux or premetallized layers. The paper will present typical processing steps and joint microstructures in copper, aluminum, aluminum oxide, aluminum nitride, and silicon joints.

  6. Stable aqueous dispersions of optically and electronically active phosphorene

    PubMed Central

    Kang, Joohoon; Wells, Spencer A.; Wood, Joshua D.; Lee, Jae-Hyeok; Liu, Xiaolong; Ryder, Christopher R.; Zhu, Jian; Guest, Jeffrey R.; Husko, Chad A.; Hersam, Mark C.

    2016-01-01

    Understanding and exploiting the remarkable optical and electronic properties of phosphorene require mass production methods that avoid chemical degradation. Although solution-based strategies have been developed for scalable exfoliation of black phosphorus, these techniques have thus far used anhydrous organic solvents in an effort to minimize exposure to known oxidants, but at the cost of limited exfoliation yield and flake size distribution. Here, we present an alternative phosphorene production method based on surfactant-assisted exfoliation and postprocessing of black phosphorus in deoxygenated water. From comprehensive microscopic and spectroscopic analysis, this approach is shown to yield phosphorene dispersions that are stable, highly concentrated, and comparable to micromechanically exfoliated phosphorene in structure and chemistry. Due to the high exfoliation efficiency of this process, the resulting phosphorene flakes are thinner than anhydrous organic solvent dispersions, thus allowing the observation of layer-dependent photoluminescence down to the monolayer limit. Furthermore, to demonstrate preservation of electronic properties following solution processing, the aqueous-exfoliated phosphorene flakes are used in field-effect transistors with high drive currents and current modulation ratios. Overall, this method enables the isolation and mass production of few-layer phosphorene, which will accelerate ongoing efforts to realize a diverse range of phosphorene-based applications. PMID:27092006

  7. An electronic control for an electrohydraulic active control landing gear for the F-4 aircraft

    NASA Technical Reports Server (NTRS)

    Ross, I.

    1982-01-01

    A controller for an electrohydraulic active control landing gear was developed for the F-4 aircraft. A controller was modified for this application. Simulation results indicate that during landing and rollout over repaired bomb craters the active gear effects a force reduction, relative to the passive gear, or approximately 70%.

  8. Consistent Yokoya-Chen Approximation to Beamstrahlung(LCC-0010)

    SciTech Connect

    Peskin, M

    2004-04-22

    I reconsider the Yokoya-Chen approximate evolution equation for beamstrahlung and modify it slightly to generate simple, consistent analytical approximations for the electron and photon energy spectra. I compare these approximations to previous ones, and to simulation data.I reconsider the Yokoya-Chen approximate evolution equation for beamstrahlung and modify it slightly to generate simple, consistent analytical approximations for the electron and photon energy spectra. I compare these approximations to previous ones, and to simulation data.

  9. X-ray imaging of chemically active valence electrons during a pericyclic reaction

    PubMed Central

    Bredtmann, Timm; Ivanov, Misha; Dixit, Gopal

    2014-01-01

    Time-resolved imaging of chemically active valence electron densities is a long-sought goal, as these electrons dictate the course of chemical reactions. However, X-ray scattering is always dominated by the core and inert valence electrons, making time-resolved X-ray imaging of chemically active valence electron densities extremely challenging. Here we demonstrate an effective and robust method, which emphasizes the information encoded in weakly scattered photons, to image chemically active valence electron densities. The degenerate Cope rearrangement of semibullvalene, a pericyclic reaction, is used as an example to visually illustrate our approach. Our work also provides experimental access to the long-standing problem of synchronous versus asynchronous bond formation and breaking during pericyclic reactions. PMID:25424639

  10. Magnetic nanoparticle imaging using multiple electron paramagnetic resonance activation sequences

    SciTech Connect

    Coene, A. Dupré, L.; Crevecoeur, G.

    2015-05-07

    Magnetic nanoparticles play an important role in several biomedical applications such as hyperthermia, drug targeting, and disease detection. To realize an effective working of these applications, the spatial distribution of the particles needs to be accurately known, in a non-invasive way. Electron Paramagnetic Resonance (EPR) is a promising and sensitive measurement technique for recovering these distributions. In the conventional approach, EPR is applied with a homogeneous magnetic field. In this paper, we employ different heterogeneous magnetic fields that allow to stabilize the solution of the associated inverse problem and to obtain localized spatial information. A comparison is made between the two approaches and our novel adaptation shows an average increase in reconstruction quality by 5% and is 12 times more robust towards noise. Furthermore, our approach allows to speed up the EPR measurements while still obtaining reconstructions with an improved accuracy and noise robustness compared to homogeneous EPR.

  11. 78 FR 17646 - Agency Information Collection Activities; eZ-Audit: Electronic Submission of Financial Statements...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-03-22

    ... Agency Information Collection Activities; eZ-Audit: Electronic Submission of Financial Statements and Compliance Audits AGENCY: Federal Student Aid (FSA), Department of Education (ED). ACTION: Notice. SUMMARY... notice will be considered public records. Title of Collection: eZ-Audit: Electronic Submission...

  12. 12 CFR 7.5008 - Location of a national bank conducting electronic activities.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Location of a national bank conducting electronic activities. 7.5008 Section 7.5008 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE... because the bank's products or services are accessed through electronic means by customers located in...

  13. Mediation by indole analogues of electron transfer during oxygen activation in variants of Escherichia coli ribonucleotide reductase R2 lacking the electron-shuttling tryptophan 48.

    PubMed

    Saleh, Lana; Kelch, Brian A; Pathickal, Betsy A; Baldwin, Jeffrey; Ley, Brenda A; Bollinger, J Martin

    2004-05-25

    Activation of dioxygen by the carboxylate-bridged diiron(II) cluster in the R2 subunit of class I ribonucleotide reductase from Escherichia coli results in the one-electron oxidation of tyrosine 122 (Y122) to a stable radical (Y122*). A key step in this reaction is the rapid transfer of a single electron from a near-surface residue, tryptophan 48 (W48), to an adduct between O(2) and diiron(II) cluster to generate a readily reducible cation radical (W48(+)(*)) and the formally Fe(IV)Fe(III) intermediate known as cluster X. Previous work showed that this electron injection step is blocked in the R2 variant with W48 replaced by phenylalanine [Krebs, C., Chen, S., Baldwin, J., Ley, B. A., Patel, U., Edmondson, D. E., Huynh, B. H., and Bollinger, J. M., Jr. (2000) J. Am. Chem. Soc. 122, 12207-12219]. In this study, we show that substitution of W48 with alanine similarly disables the electron transfer (ET) but also permits its chemical mediation by indole compounds. In the presence of an indole mediator, O(2) activation in the R2-W48A variant produces approximately 1 equiv of stable Y122* and more than 1 equiv of the normal (micro-oxo)diiron(III) product. In the absence of a mediator, the variant protein generates primarily altered Fe(III) products and only one-fourth as much stable Y122* because, as previously reported for R2-W48F, most of the Y122* that is produced decays as a consequence of the inability of the protein to mediate reductive quenching of one of the two oxidizing equivalents of the initial diiron(II)-O(2) complex. Mediation of ET is effective in W48A variants containing additional substitutions that also impact the reaction mechanism or outcome. In the reaction of R2-W48A/F208Y, the presence of mediator suppresses formation of the Y208-derived diiron(III)-catecholate product (which is predominant in R2-F208Y in the absence of reductants) in favor of Y122*. In the reaction of R2-W48A/D84E, the presence of mediator affects the outcome of decay of the

  14. Low energy electron beam induced vacancy activation in GaN

    SciTech Connect

    Nykaenen, H.; Suihkonen, S.; Sopanen, M.; Kilanski, L.

    2012-03-19

    Experimental evidence on low energy electron beam induced point defect activation in GaN grown by metal-organic vapor phase epitaxy (MOVPE) is presented. The GaN samples are irradiated with a 5-20 keV electron beam of a scanning electron microscope and investigated by photoluminescence and positron annihilation spectroscopy measurements. The degradation of the band-to-band luminescence of the irradiated GaN films is associated with the activation of point defects. The activated defects were identified as in-grown Ga-vacancies. We propose that MOVPE-GaN contains a significant concentration of passive V{sub Ga}-H{sub n} complexes that can be activated by H removal during low energy electron irradiation.

  15. Low energy electron beam induced vacancy activation in GaN

    NASA Astrophysics Data System (ADS)

    Nykänen, H.; Suihkonen, S.; Kilanski, L.; Sopanen, M.; Tuomisto, F.

    2012-03-01

    Experimental evidence on low energy electron beam induced point defect activation in GaN grown by metal-organic vapor phase epitaxy (MOVPE) is presented. The GaN samples are irradiated with a 5-20 keV electron beam of a scanning electron microscope and investigated by photoluminescence and positron annihilation spectroscopy measurements. The degradation of the band-to-band luminescence of the irradiated GaN films is associated with the activation of point defects. The activated defects were identified as in-grown Ga-vacancies. We propose that MOVPE-GaN contains a significant concentration of passive VGa-Hn complexes that can be activated by H removal during low energy electron irradiation.

  16. 77 FR 12367 - Agency Information Collection and Reporting Activities; Electronic Filing of Bank Secrecy Act...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-02-29

    ... Financial Crimes Enforcement Network Agency Information Collection and Reporting Activities; Electronic Filing of Bank Secrecy Act (BSA) Reports; Final Notice AGENCY: Financial Crimes Enforcement Network (Fin..., Financial Crimes Enforcement Network. BILLING CODE 4810-02-P...

  17. 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.

  18. 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.

  19. Smart interactive electronic system for monitoring the electromagnetic activities of biological systems

    NASA Astrophysics Data System (ADS)

    Popa, Sorin G.; Shahinpoor, Mohsen

    2001-08-01

    A novel electronic device capable of sensing and monitoring the myoelectric, polarization wave and electromagnetic activities of the biological systems and in particular the human body is presented. It is known that all the physical and chemical processes within biological systems are associated with polarization, depolarization waves from the brain, neural signals and myoelectric processes that manifest themselves in ionic and dipole motion. The technology developed in our laboratory is based on certain charge motion sensitive electronics. The electronic system developed is capable of sensing the electromagnetic activities of biological systems. The information obtained is then processed by specialized software in order to interpret it from physical and chemical point of view.

  20. Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study

    NASA Astrophysics Data System (ADS)

    Behzadi, Hadi; Roonasi, Payman; Assle taghipour, Khatoon; van der Spoel, David; Manzetti, Sergio

    2015-07-01

    The quantum chemical calculations at the DFT/B3LYP level of theory were carried out on seven quinoxaline compounds, which have been synthesized as anti-Mycobacterium tuberculosis agents. Three conformers were optimized for each compound and the lowest energy structure was found and used in further calculations. The electronic properties including EHOMO, ELUMO and related parameters as well as electron density around oxygen and nitrogen atoms were calculated for each compound. The relationship between the calculated electronic parameters and biological activity of the studied compounds were investigated. Six similar quinoxaline derivatives with possible more drug activity were suggested based on the calculated electronic descriptors. A mechanism was proposed and discussed based on the calculated electronic parameters and bond dissociation energies.

  1. Activated Ion Electron Capture Dissociation (AI ECD) of proteins: synchronization of infrared and electron irradiation with ion magnetron motion.

    PubMed

    Mikhailov, Victor A; Cooper, Helen J

    2009-05-01

    Here, we show that to perform activated ion electron capture dissociation (AI-ECD) in a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer equipped with a CO(2) laser, it is necessary to synchronize both infrared irradiation and electron capture dissociation with ion magnetron motion. This requirement is essential for instruments in which the infrared laser is angled off-axis, such as the Thermo Finnigan LTQ FT. Generally, the electron irradiation time required for proteins is much shorter (ms) than that required for peptides (tens of ms), and the modulation of ECD, AI ECD, and infrared multiphoton dissociation (IRMPD) with ion magnetron motion is more pronounced. We have optimized AI ECD for ubiquitin, cytochrome c, and myoglobin; however the results can be extended to other proteins. We demonstrate that pre-ECD and post-ECD activation are physically different and display different kinetics. We also demonstrate how, by use of appropriate AI ECD time sequences and normalization, the kinetics of protein gas-phase refolding can be deconvoluted from the diffusion of the ion cloud and measured on the time scale longer than the period of ion magnetron motion.

  2. Energy- and Activity-Dependent Loss Timescales for Inner Magnetospheric keV-Energy Electrons

    NASA Astrophysics Data System (ADS)

    Liemohn, M. W.

    2011-12-01

    The Hot Electron and Ion Drift Integrator (HEIDI) inner magnetospheric drift physics model has recently been modified to include keV-energy electron scattering rates by VLF chorus and hiss waves, thus allowing for the calculation of the electron phase space distribution in the inner magnetosphere and electron precipitation to the upper atmosphere. Comparisons of calculated electron fluxes are made with low-Earth orbit electron precipitation data and dayside electron measurements to validate the scattering implementation procedure. The energy-dependent scattering rate coefficients are adjusted to take into account geomagnetic activity and plasmapause location, providing a scattering rate that best matches the simulations to the observed electron fluxes. In addition, the electron ring current intensities and spatio-temporal evolution are compared against simulation results for the hot ion species. While the electron total energy content is typically 10 times smaller than the ion total energy content in the inner magnetosphere, it can be significantly higher than this during the late main phase of magnetic storms.

  3. Influence of halide composition on the structural, electronic, and optical properties of mixed CH3NH3Pb (I1-xBrx) 3 perovskites calculated using the virtual crystal approximation method

    NASA Astrophysics Data System (ADS)

    Jong, Un-Gi; Yu, Chol-Jun; Ri, Jin-Song; Kim, Nam-Hyok; Ri, Guk-Chol

    2016-09-01

    Extensive studies have demonstrated the promising capability of the organic-inorganic hybrid halide perovskite CH3NH3PbI3 in solar cells with a high power conversion efficiency exceeding 20%. However, the intrinsic as well as extrinsic instabilities of this material remain the major challenge to the commercialization of perovskite-based solar cells. Mixing halides is expected to resolve this problem. Here, we investigate the effect of chemical substitution in the position of the halogen atom on the structural, electronic, and optical properties of mixed halide perovskites CH3NH3Pb (I1-xBrx) 3 with a pseudocubic phase using the virtual crystal approximation method within density functional theory. With an increase of Br content x from 0.0 to 1.0, the lattice constant decreases in proportion to x with the function of a (x )=6.420 -0.333 x (Å), while the band gap and the exciton binding energy increase with the quadratic function of Eg(x ) =1.542 +0.374 x +0.185 x2 (eV) and the linear function of Eb(x ) =0.045 +0.057 x (eV), respectively. The photoabsorption coefficients are also calculated, showing a blueshift of the absorption onsets for higher Br contents. We calculate the phase decomposition energy of these materials and analyze the electronic charge density difference to estimate the material stability. Based on the calculated results, we suggest that the best match between efficiency and stability can be achieved at x ≈0.2 in CH3NH3Pb (I1-xBrx) 3 perovskites.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Electronic Textiles as Disruptive Designs: Supporting and Challenging Maker Activities in Schools

    ERIC Educational Resources Information Center

    Kafai, Yasmin B.; Fields, Deborah A.; Searle, Kristin A.

    2014-01-01

    Electronic textiles are a part of the increasingly popular maker movement that champions existing do-it-yourself activities. As making activities broaden from Maker Faires and fabrication spaces in children's museums, science centers, and community organizations to school classrooms, they provide new opportunities for learning while challenging…

  10. Assessing Physical Activity in Children with Asthma: Convergent Validity between Accelerometer and Electronic Diary Data

    ERIC Educational Resources Information Center

    Floro, Josh N.; Dunton, Genevieve F.; Delfino, Ralph J.

    2009-01-01

    Convergent validity of accelerometer and electronic diary physical activity data was assessed in children with asthma. Sixty-two participants, ages 9-18 years, wore an accelerometer and reported their physical activity level in quarter-hour segments every 2 hr using the Ambulatory Diary Assessment (ADA). Moderate validity was found between…

  11. 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.}

  12. 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.

  13. Electrical activation and electron spin resonance measurements of arsenic implanted in silicon

    SciTech Connect

    Hori, Masahiro; Ono, Yukinori; Uematsu, Masashi; Fujiwara, Akira

    2015-04-06

    The electrical activation of arsenic (As) implanted in Si is investigated with electron spin resonance (ESR), spreading resistance (SR), and secondary ion mass spectroscopy (SIMS). The As ions were implanted with a dose of 1 × 10{sup 12 }cm{sup −2} and subsequently annealed at various temperatures in the range of 500–1100 °C. The ESR measurements at 10 K show that the density of the As donor electrons for all the annealing temperatures is less than 10% of the As atom concentration measured by SIMS. The SR data indicate that the density of conduction band electrons is several times larger than that of the As donor electrons. These results strongly suggest that most of the As donor electrons are ESR inactive at low temperatures.

  14. Involvement of electron and hydrogen transfers through redox metabolism on activity and toxicity of the nimesulide.

    PubMed

    Borges, Rosivaldo S; Oliveira, Juliana P; Matos, Rafaelle F; Chaves Neto, Antonio M J; Carneiro, Agnaldo S; Monteiro, Marta C

    2015-07-01

    An electronic study of nimesulide was performed by using density functional theory calculations. The activities of the six different derivatives were related with electron donating or accepting capacities. All compounds which had nitro moiety had low electron donating and high electron accepting capacities. However, the reduced derivative of nimesulide have more electron donating capacity than other compounds. The highest spin density contribution in nitro and lowest spin density contribution on phenoxyl moieties can be related with preferential metabolism by reduction when compared with the oxidation. The redox behavior between nitro and amino groups can be related with anti-inflammatory mechanism of nimesulide. These results explain the redox influence of nitro moiety on biological metabolism and mechanism of nimesulide.

  15. Energy-Dependent Electron Activated Dissociation of Metal-Adducted Permethylated Oligosaccharides

    PubMed Central

    Yu, Xiang; Huang, Yiqun; Lin, Cheng; Costello, Catherine E.

    2013-01-01

    The effects of varying the electron energy and cationizing agents on electron activated dissociation (ExD) of metal-adducted oligosaccharides were explored, using permethylated maltoheptaose as the model system. Across the examined range of electron energy, the metal-adducted oligosaccharide exhibited several fragmentation processes, including electron capture dissociation (ECD) at low energies, hot-ECD at intermediate energies, and electronic excitation dissociation (EED) at high energies. The dissociation threshold depended on the metal charge carrier(s), whereas the types and sequence spans of product ions were influenced by the metal-oligosaccharide binding pattern. Theoretical modeling contributed insight into the metal-dependent behavior of carbohydrates during low-energy ECD. When ExD was applied to a permethylated high mannose N-linked glycan, EED provided more structural information than either collision-induced dissociation (CID) or low-energy ECD, thus demonstrating its potential for oligosaccharide linkage analysis. PMID:22881449

  16. Dynamic defect correlations dominate activated electronic transport in SrTiO3

    NASA Astrophysics Data System (ADS)

    Snijders, Paul C.; Şen, Cengiz; McConnell, Michael P.; Ma, Ying-Zhong; May, Andrew F.; Herklotz, Andreas; Wong, Anthony T.; Ward, T. Zac

    2016-07-01

    Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. We present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. These results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides.

  17. Dynamic defect correlations dominate activated electronic transport in SrTiO3

    PubMed Central

    Snijders, Paul C.; Şen, Cengiz; McConnell, Michael P.; Ma, Ying-Zhong; May, Andrew F.; Herklotz, Andreas; Wong, Anthony T.; Ward, T. Zac

    2016-01-01

    Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. We present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. These results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides. PMID:27443503

  18. Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase

    SciTech Connect

    Sode, Olaseni; Voth, Gregory A.

    2014-12-14

    Hydrogenase enzymes are important because they can reversibly catalyze the production of molecular hydrogen. Proton transport mechanisms have been previously studied in residue pathways that lead to the active site of the enzyme via residues Cys299 and Ser319. The importance of this pathway and these residues has been previously exhibited through site-specific mutations, which were shown to interrupt the enzyme activity. It has been shown recently that a separate water channel (WC2) is coupled with electron transport to the active site of the [FeFe]-hydrogenase. The water-mediated proton transport mechanisms of the enzyme in different electronic states have been studied using the multistate empirical valence bond reactive molecular dynamics method, in order to understand any role WC2 may have in facilitating the residue pathway in bringing an additional proton to the enzyme active site. In a single electronic state A{sup 2−}, a water wire was formed through which protons can be transported with a low free energy barrier. The remaining electronic states were shown, however, to be highly unfavorable to proton transport in WC2. A double amino acid substitution is predicted to obstruct proton transport in electronic state A{sup 2-} by closing a cavity that could otherwise fill with water near the proximal Fe of the active site.

  19. Relationship between Antifungal Activity against Candida albicans and Electron Parameters of Selected N-Heterocyclic Thioamides.

    PubMed

    Stachowicz, Jadwiga; Krajewska-Kułak, Elżbieta; Lukaszuk, Cecylia; Niewiadomy, A

    2014-07-01

    Due to the increasing demand for new pharmaceuticals showing biological activity against pathogenic microorganisms, there is increasing search for new compounds with predicted biological activity. Variously substituted thioamide derivatives with 1.3 and 1.2 ring of thiazole and 1,3,4-thiadiazole, as well as pyrazole were assessed for their activity against Candida albicans. Activity of majority of tested thioamides was larger as compared with that of the reference drugs. The electron parameters of obtained N-heterocyclic thioamides were determined and dependencies on their biological activity against Candida albicans were studied. The best electron compliance of produced bindings with the activity against Candida albicans was observed for the derivatives containing 1,3,4-thiadiazole ring.

  20. Stimulation of KatG catalase activity by peroxidatic electron donors.

    PubMed

    Ndontsa, Elizabeth N; Moore, Robert L; Goodwin, Douglas C

    2012-09-15

    Catalase-peroxidases (KatGs) use a peroxidase scaffold to support robust catalase activity, an ability no other member of its superfamily possesses. Because catalase turnover requires H(2)O(2) oxidation, whereas peroxidase turnover requires oxidation of an exogenous electron donor, it has been anticipated that the latter should inhibit catalase activity. To the contrary, we report peroxidatic electron donors stimulated catalase activity up to 14-fold, particularly under conditions favorable to peroxidase activity (i.e., acidic pH and low H(2)O(2) concentrations). We observed a "low-" and "high-K(M)" component for catalase activity at pH 5.0. Electron donors increased the apparent k(cat) for the "low-K(M)" component. During stimulated catalase activity, less than 0.008 equivalents of oxidized donor accumulated for every H(2)O(2) consumed. Several classical peroxidatic electron donors were effective stimulators of catalase activity, but pyrogallol and ascorbate showed little effect. Stopped-flow evaluation showed that a Fe(III)-O(2)(·-)-like intermediate dominated during donor-stimulated catalatic turnover, and this intermediate converted directly to the ferric state upon depletion of H(2)O(2). In this respect, the Fe(III)-O(2)(·-) -like species was more prominent and persistent than in the absence of the donor. These results point toward a much more central role for peroxidase substrates in the unusual catalase mechanism of KatG.

  1. Photo-catalytic Activities of Plant Hormones on Semiconductor Nanoparticles by Laser-Activated Electron Tunneling and Emitting

    PubMed Central

    Tang, Xuemei; Huang, Lulu; Zhang, Wenyang; Jiang, Ruowei; Zhong, Hongying

    2015-01-01

    Understanding of the dynamic process of laser-induced ultrafast electron tunneling is still very limited. It has been thought that the photo-catalytic reaction of adsorbents on the surface is either dependent on the number of resultant electron-hole pairs where excess energy is lost to the lattice through coupling with phonon modes, or dependent on irradiation photon wavelength. We used UV (355 nm) laser pulses to excite electrons from the valence band to the conduction band of titanium dioxide (TiO2), zinc oxide (ZnO) and bismuth cobalt zinc oxide (Bi2O3)0.07(CoO)0.03(ZnO)0.9 semiconductor nanoparticles with different photo catalytic properties. Photoelectrons are extracted, accelerated in a static electric field and eventually captured by charge deficient atoms of adsorbed organic molecules. A time-of-flight mass spectrometer was used to detect negative molecules and fragment ions generated by un-paired electron directed bond cleavages. We show that the probability of electron tunneling is determined by the strength of the static electric field and intrinsic electron mobility of semiconductors. Photo-catalytic dissociation or polymerization reactions of adsorbents are highly dependent on the kinetic energy of tunneling electrons as well as the strength of laser influx. By using this approach, photo-activities of phytohormones have been investigated. PMID:25749635

  2. Photo-catalytic activities of plant hormones on semiconductor nanoparticles by laser-activated electron tunneling and emitting.

    PubMed

    Tang, Xuemei; Huang, Lulu; Zhang, Wenyang; Jiang, Ruowei; Zhong, Hongying

    2015-03-09

    Understanding of the dynamic process of laser-induced ultrafast electron tunneling is still very limited. It has been thought that the photo-catalytic reaction of adsorbents on the surface is either dependent on the number of resultant electron-hole pairs where excess energy is lost to the lattice through coupling with phonon modes, or dependent on irradiation photon wavelength. We used UV (355 nm) laser pulses to excite electrons from the valence band to the conduction band of titanium dioxide (TiO₂), zinc oxide (ZnO) and bismuth cobalt zinc oxide (Bi₂O₃)₀.₀₇(CoO)₀.₀₃(ZnO)₀.₉ semiconductor nanoparticles with different photo catalytic properties. Photoelectrons are extracted, accelerated in a static electric field and eventually captured by charge deficient atoms of adsorbed organic molecules. A time-of-flight mass spectrometer was used to detect negative molecules and fragment ions generated by un-paired electron directed bond cleavages. We show that the probability of electron tunneling is determined by the strength of the static electric field and intrinsic electron mobility of semiconductors. Photo-catalytic dissociation or polymerization reactions of adsorbents are highly dependent on the kinetic energy of tunneling electrons as well as the strength of laser influx. By using this approach, photo-activities of phytohormones have been investigated.

  3. Photo-catalytic Activities of Plant Hormones on Semiconductor Nanoparticles by Laser-Activated Electron Tunneling and Emitting

    NASA Astrophysics Data System (ADS)

    Tang, Xuemei; Huang, Lulu; Zhang, Wenyang; Jiang, Ruowei; Zhong, Hongying

    2015-03-01

    Understanding of the dynamic process of laser-induced ultrafast electron tunneling is still very limited. It has been thought that the photo-catalytic reaction of adsorbents on the surface is either dependent on the number of resultant electron-hole pairs where excess energy is lost to the lattice through coupling with phonon modes, or dependent on irradiation photon wavelength. We used UV (355 nm) laser pulses to excite electrons from the valence band to the conduction band of titanium dioxide (TiO2), zinc oxide (ZnO) and bismuth cobalt zinc oxide (Bi2O3)0.07(CoO)0.03(ZnO)0.9 semiconductor nanoparticles with different photo catalytic properties. Photoelectrons are extracted, accelerated in a static electric field and eventually captured by charge deficient atoms of adsorbed organic molecules. A time-of-flight mass spectrometer was used to detect negative molecules and fragment ions generated by un-paired electron directed bond cleavages. We show that the probability of electron tunneling is determined by the strength of the static electric field and intrinsic electron mobility of semiconductors. Photo-catalytic dissociation or polymerization reactions of adsorbents are highly dependent on the kinetic energy of tunneling electrons as well as the strength of laser influx. By using this approach, photo-activities of phytohormones have been investigated.

  4. Micro-Stirling Active Cooling Module (MS/ACM) for DoD Electronics Systems

    DTIC Science & Technology

    2012-03-01

    Micro- Stirling Active Cooling Module (MS/ACM) for DoD Electronics Systems Douglas S. Beck Beck Engineering , Inc. 1490 Lumsden Road, Port Orchard...refrigerator. We are developing for DARPA a cm-scale Micro- Stirling Active Cooling Module (MS/ACM) micro- refrigerator to benefit the DoD systems. Under...a DARPA contract, we are designing, building, and demonstrating a breadboard MS/ACM. Keywords: Stirling ; cooler; active cooling module; micro

  5. Electronically Integrated Active Compliant Transmission (ACT) Actuation Technologies Proof-of-Concept Investigation of Active Velcro for Smart Attachment Mechanisms

    DTIC Science & Technology

    2006-05-31

    down and be in the center position when off, the current amplification systems that exploit very high energy density materials (such as EC98 by EDO ...project was the synergistic development of complete piezoelectric actuation systems with integrated electronic drivers, material transduction and Active...4 1.2.1. INSTAR System Description

  6. Relation between molecular electrostatic potential, several electronic properties and antibacterial activity of some synthetic furane derivatives

    NASA Astrophysics Data System (ADS)

    Monasterios, Melina; Avendaño, Milagros; Amaro, María Isabel; Infante, Wilson; Charris, Jaime

    2006-10-01

    The present work reports the preliminary evaluation of the antibacterial activity, molecular electrostatic potential (MEP) determination and relevant electronic properties for their behavior as one electron acceptor, of a serial of compounds, active and inactive analogues, derived form furan, that were previously synthesized within our investigation group, with the purpose of establishing the existence of a valid correlation between their antibacterial activity and those electrostatic and electronic properties. According to the balance between the positive and negative areas in combination with the size of the MEP's area it was determined that these derivatives exhibit activity against Gram-positive and Gram-negative bacteria or only against Gram-positive ones. We found no valid correlation between the single point energy, the energy associated to the lowest unoccupied molecular orbital (LUMO); LUMO's density, nucleophilic susceptibility, Log P and the dipole moment, with the experimental activity determined for them. This could be because this is an homologous serial where the properties derived from the electronic distribution just change between those molecules that have a nitro group (active) in contrast with those wherein this group is absent (inactive).

  7. Activated-ion electron transfer dissociation improves the ability of electron transfer dissociation to identify peptides in a complex mixture.

    PubMed

    Ledvina, Aaron R; Beauchene, Nicole A; McAlister, Graeme C; Syka, John E P; Schwartz, Jae C; Griep-Raming, Jens; Westphall, Michael S; Coon, Joshua J

    2010-12-15

    Using a modified electron transfer dissociation (ETD)-enabled quadrupole linear ion trap (QLT) mass spectrometer, we demonstrate the utility of IR activation concomitant with ETD ion-ion reactions (activated-ion ETD, AI-ETD). Analyzing 12 strong cation exchanged (SCX) fractions of a LysC digest of human cell protein extract using ETD, collision-activated dissociation (CAD), and AI-ETD, we find that AI-ETD generates 13 405 peptide spectral matches (PSMs) at a 1% false-discovery rate (1% FDR), surpassing both ETD (7 968) and CAD (10 904). We also analyze 12 SCX fractions of a tryptic digest of human cell protein extract and find that ETD produces 6 234 PSMs, AI-ETD 9 130 PSMs, and CAD 15 209 PSMs. Compared to ETD with supplemental collisional activation (ETcaD), AI-ETD generates ∼80% more PSMs for the whole cell lysate digested with trypsin and ∼50% more PSMs for the whole cell lysate digested with LysC.

  8. Multicriteria approximation through decomposition

    SciTech Connect

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

    1998-06-01

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

  9. Multicriteria approximation through decomposition

    SciTech Connect

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

    1997-12-01

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

  10. On Stochastic Approximation.

    ERIC Educational Resources Information Center

    Wolff, Hans

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

  11. Approximating Integrals Using Probability

    ERIC Educational Resources Information Center

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

    2005-01-01

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

  12. High energy runaway electron transport deduced from photonuclear activation of the PLT limiter

    SciTech Connect

    Barnes, C.W.; Stavely, J.M. Jr.; Strachan, J.D.

    1981-07-01

    In large tokamaks, runaway electrons may be accelerated up to energies over 20 MeV by the toroidal electric field. When these particles leave the plasma, they impact the material limiters and emit bremsstrahlung hard x-rays. This bremsstrahlung may cause photonuclear reactions in the limiter, leaving radioisotopes behind. Both the amount of activation and its spatial distribution on the limiter provide information on the confinement of high energy electrons. The stainless steel poloidal ring limiter from the Princeton Large Torus has been analyzed and six observable photonuclear reactions with energy thresholds have been found for the reactions varying from 8 to 23 MeV. The amount of activation from each reaction determines the average number of runaway electrons above each activation threshold energy. The inferred runaway electron population decreases exponentially with energy as exp (-E/3.2 MeV) implying an energetic runaway electron confinement time of 50 to 80 msec. The poloidal variation of the activation can be described by a 0.02 cm scrape-off layer step size which implies about a 90 msec confinement time.

  13. Passive and active plasma deceleration for the compact disposal of electron beams

    SciTech Connect

    Bonatto, A.; Schroeder, C. B.; Vay, J.-L.; Geddes, C. G. R.; Benedetti, C.; Esarey, E.; Leemans, W. P.

    2015-08-15

    Plasma-based decelerating schemes are investigated as compact alternatives for the disposal of high-energy beams (beam dumps). Analytical solutions for the energy loss of electron beams propagating in passive and active (laser-driven) schemes are derived. These solutions, along with numerical modeling, are used to investigate the evolution of the electron distribution, including energy chirp and total beam energy. In the active beam dump scheme, a laser-driver allows a more homogeneous beam energy extraction and drastically reduces the energy chirp observed in the passive scheme. These concepts could benefit applications requiring overall compactness, such as transportable light sources, or facilities operating at high beam power.

  14. 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

  15. Adherence to active play and electronic media guidelines in preschool children: gender and parental education considerations.

    PubMed

    Loprinzi, Paul D; Schary, David P; Cardinal, Bradley J

    2013-01-01

    The primary purpose of the present study was to examine adherence to current active play and electronic media use guidelines in a sample of US preschool-aged children and to examine whether differences occurred across gender and parental education. 164 parents completed an on-line survey to estimate preschool children's active play and sedentary behaviors. For weekdays, 50% of the sample met the active play guideline with this increasing to 65% during the weekend. With respect to electronic media use, 90% of the sample met guidelines during the week, with the percentage meeting guidelines dropping to 78% during the weekend. A greater percentage of preschool children from high parental education families (83.4 ± 3.3) met electronic media use guidelines on the weekends, compared to preschool children from low parental education families (59.4 ± 8.1) (p = 0.002). Our findings indicate that a substantial portion of preschool children are not meeting active play guidelines and that adherence to active play and electronic media use guidelines may be influenced by parental education.

  16. 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.

  17. 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.

  18. Seasonal and solar activity variability of D-region electron density at 69°N

    NASA Astrophysics Data System (ADS)

    Singer, Werner; Latteck, Ralph; Friedrich, Martin; Wakabayashi, Makato; Rapp, Markus

    2011-06-01

    A narrow beam Doppler radar operating at 3.17 MHz and installed close to the Andøya Rocket Range in Andenes, Norway, (69.3°N, 16.0°E) has been providing electron densities in the lower ionosphere since summer 2003. The experiment utilizes partial reflection of ordinary and extraordinary component waves from scatterers in the altitude range 50-95 km to estimate electron densities from differential absorption and differential phase measurements. These ground-based observations are in good agreement with concurrent rocket-borne radio wave propagation measurements at Andenes. Results of the diurnal and seasonal variability of electron densities and the response of D-region electron densities to solar activity storms are presented.

  19. The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted.

    PubMed

    Lawler, Keith V; Parkhill, John A; Head-Gordon, Martin

    2009-05-14

    The use of spin-unrestriction with high-quality correlation theory, such as coupled-cluster (CC) methods, is a common practice necessary to obtain high-quality potential energy surfaces. While this typically is a useful approach, we find that in the unrestricted limit of ROHF fragments (the unrestricted in active pair orbitals) the CC equations are singular if only the strongly correlated electrons are considered. Unstable amplitudes which do not represent the physics of the problem are easily found and could be unwittingly accepted without inspection. We use stability analysis and the condition number of the CC doubles Jacobian matrix to examine the problem, and present results for several molecular systems with a variety of unrestricted cluster models. Finally a regularization of the CC equations is proposed, using a dynamic penalty function, which allows us to apply CC, and Lagrangian gradient formulas even in the singular limit.

  20. 78 FR 59099 - Agency Information Collection (VA Loan Electronic Reporting Interface (VALERI) System) Activity...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-09-25

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF VETERANS AFFAIRS Agency Information Collection (VA Loan Electronic Reporting Interface (VALERI) System) Activity... Reporting Interface (VALERI) System. OMB Control Number: 2900-0021. Type of Review: Revision of a...

  1. 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.

  2. 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

  3. Calculation of a mirror asymmetric effect in electron scattering from chiral targets. [in optically active medium

    NASA Technical Reports Server (NTRS)

    Rich, A.; Van House, J.; Hegstrom, R. A.

    1982-01-01

    A dynamical calculation is presented of the helicity induced in an initially unpolarized electron beam after elastic scattering from an optically active medium, a process analogous to the circular polarization induced in unpolarized light following Rayleigh scattering from chiral targets. The calculation is based on the bound helical electron model of a chiral molecule, according to which the major contribution to the helicity is provided by the perturbation of the electron bound state by the spin-orbit interaction of the bound electrons moving in the electric field of the molecular core. The net helicity acquired is found to depend directly on a molecular asymmetry factor and the square of the atomic number of the heaviest atom in an asymmetric environment. For the case of carbon, the induced helicity is on the order of 0.00001, which would account for its lack of observation in a recent experiment. Results may have implications for the origin of optical activity in biological molecules by the differential ionization of D and L isomers by beta-decay electrons.

  4. The potential of active, in-situ, relativistic electron injection experiments for geospace research

    NASA Astrophysics Data System (ADS)

    Nicolls, M. J.; Marshall, R. A.; Sanchez, E. R.

    2012-12-01

    Active, space-based particle injection experiments have enabled scientific investigations of space plasmas since at least the 1950s. However, these controlled experiments were mainly based on comparatively low energy electron beams (<40 keV) and higher energy experiments have not been undertaken, presumably due in major part to technological unfeasibility. It is now possible to generate relativistic electron beams (500 keV to ~10 MeV) with compact linear accelerators efficiently (~20% wall to beam efficiency is achievable) and with small devices (significant advances in high gradient acceleration have been achieved). We outline the scientific need and technological feasibility of controlled, relativistic, space-based electron beams. Potential scientific investigations include: (a) Atmospheric interactions, involving investigations of ionization and recombination processes, optical and x-ray emissions, modification of the atmosphere potential structure, and discharges; (b) Beam-plasma interactions, which include the interaction of injected relativistic electron beams with whistler waves and the potential generation of VLF signatures via cyclotron and Landau resonances; and (c) Magnetic mapping, including using electron beams as tracers of magnetic field geometry during variable geomagnetic conditions and the wave-particle interactions triggered by the propagation of relativistic electron beams along magnetic field lines.

  5. Imaging of Endogenous Metabolites of Plant Leaves by Mass Spectrometry Based on Laser Activated Electron Tunneling.

    PubMed

    Huang, Lulu; Tang, Xuemei; Zhang, Wenyang; Jiang, Ruowei; Chen, Disong; Zhang, Juan; Zhong, Hongying

    2016-04-07

    A new mass spectrometric imaging approach based on laser activated electron tunneling (LAET) was described and applied to analysis of endogenous metabolites of plant leaves. LAET is an electron-directed soft ionization technique. Compressed thin films of semiconductor nanoparticles of bismuth cobalt zinc oxide were placed on the sample plate for proof-of-principle demonstration because they can not only absorb ultraviolet laser but also have high electron mobility. Upon laser irradiation, electrons are excited from valence bands to conduction bands. With appropriate kinetic energies, photoexcited electrons can tunnel away from the barrier and eventually be captured by charge deficient atoms present in neutral molecules. Resultant unpaired electron subsequently initiates specific chemical bond cleavage and generates ions that can be detected in negative ion mode of the mass spectrometer. LAET avoids the co-crystallization process of routinely used organic matrix materials with analyzes in MALDI (matrix assisted-laser desorption ionization) analysis. Thus uneven distribution of crystals with different sizes and shapes as well as background peaks in the low mass range resulting from matrix molecules is eliminated. Advantages of LAET imaging technique include not only improved spatial resolution but also photoelectron capture dissociation which produces predictable fragment ions.

  6. Imaging of Endogenous Metabolites of Plant Leaves by Mass Spectrometry Based on Laser Activated Electron Tunneling

    PubMed Central

    Huang, Lulu; Tang, Xuemei; Zhang, Wenyang; Jiang, Ruowei; Chen, Disong; Zhang, Juan; Zhong, Hongying

    2016-01-01

    A new mass spectrometric imaging approach based on laser activated electron tunneling (LAET) was described and applied to analysis of endogenous metabolites of plant leaves. LAET is an electron-directed soft ionization technique. Compressed thin films of semiconductor nanoparticles of bismuth cobalt zinc oxide were placed on the sample plate for proof-of-principle demonstration because they can not only absorb ultraviolet laser but also have high electron mobility. Upon laser irradiation, electrons are excited from valence bands to conduction bands. With appropriate kinetic energies, photoexcited electrons can tunnel away from the barrier and eventually be captured by charge deficient atoms present in neutral molecules. Resultant unpaired electron subsequently initiates specific chemical bond cleavage and generates ions that can be detected in negative ion mode of the mass spectrometer. LAET avoids the co-crystallization process of routinely used organic matrix materials with analyzes in MALDI (matrix assisted-laser desorption ionization) analysis. Thus uneven distribution of crystals with different sizes and shapes as well as background peaks in the low mass range resulting from matrix molecules is eliminated. Advantages of LAET imaging technique include not only improved spatial resolution but also photoelectron capture dissociation which produces predictable fragment ions. PMID:27053227

  7. Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations. M.S. Thesis

    NASA Technical Reports Server (NTRS)

    Simsic, P. L.

    1974-01-01

    Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

  8. Active Plasma Lensing for Relativistic Laser-Plasma-Accelerated Electron Beams

    NASA Astrophysics Data System (ADS)

    van Tilborg, J.; Steinke, S.; Geddes, C. G. R.; Matlis, N. H.; Shaw, B. H.; Gonsalves, A. J.; Huijts, J. V.; Nakamura, K.; Daniels, J.; Schroeder, C. B.; Benedetti, C.; Esarey, E.; Bulanov, S. S.; Bobrova, N. A.; Sasorov, P. V.; Leemans, W. P.

    2015-10-01

    Compact, tunable, radially symmetric focusing of electrons is critical to laser-plasma accelerator (LPA) applications. Experiments are presented demonstrating the use of a discharge-capillary active plasma lens to focus 100-MeV-level LPA beams. The lens can provide tunable field gradients in excess of 3000 T /m , enabling cm-scale focal lengths for GeV-level beam energies and allowing LPA-based electron beams and light sources to maintain their compact footprint. For a range of lens strengths, excellent agreement with simulation was obtained.

  9. Active Plasma Lensing for Relativistic Laser-Plasma-Accelerated Electron Beams.

    PubMed

    van Tilborg, J; Steinke, S; Geddes, C G R; Matlis, N H; Shaw, B H; Gonsalves, A J; Huijts, J V; Nakamura, K; Daniels, J; Schroeder, C B; Benedetti, C; Esarey, E; Bulanov, S S; Bobrova, N A; Sasorov, P V; Leemans, W P

    2015-10-30

    Compact, tunable, radially symmetric focusing of electrons is critical to laser-plasma accelerator (LPA) applications. Experiments are presented demonstrating the use of a discharge-capillary active plasma lens to focus 100-MeV-level LPA beams. The lens can provide tunable field gradients in excess of 3000 T/m, enabling cm-scale focal lengths for GeV-level beam energies and allowing LPA-based electron beams and light sources to maintain their compact footprint. For a range of lens strengths, excellent agreement with simulation was obtained.

  10. Diurnal blood pressure variability and physical activity measured electronically and by diary.

    PubMed

    Gretler, D D; Carlson, G F; Montano, A V; Murphy, M B

    1993-02-01

    In order for 24 h ambulatory blood pressure monitoring (ABPM) to be useful in clinical decision making, it is necessary to quantify ambient physical activity and to develop appropriate norms of ambulatory pressure for different levels of activity. The present study has compared the predictive value of physical activity determined by an electronic activity monitor or a written diary, for concomitantly recorded blood pressure during ABPM in healthy normotensive subjects. Each subject wore four activity monitors, on the right and left wrists, on the left ankle and at the waist, respectively. Linear regression analysis was performed for each subject to determine the correlation between ABPM data (systolic and diastolic blood pressure and heart rate) and activity data (obtained from diaries and the four monitors). Significant differences in the degree of correlation were found for both the location of the activity monitor and the time (1/2, 2, 5, 10, 15, and 30 min preceding blood pressure measurement) over which activity was averaged (P < .05 by two-way analysis of variance). The best correlation was obtained with the activity monitor worn on the dominant wrist, and when activity was averaged over 2 to 10 min preceding blood pressure determination, accounting for 18 to 69% (mean 36 +/- 5%) of systolic blood pressure variation. Diaries performed similarly in these well-motivated subjects. It is concluded that because of the significant interaction between activity and blood pressure, ABPM data should be interpreted only in the light of concomitant activity data.(ABSTRACT TRUNCATED AT 250 WORDS)

  11. Fast crystallization of amorphous Gd{sub 2}Zr{sub 2}O{sub 7} induced by thermally activated electron-beam irradiation

    SciTech Connect

    Huang, Zhangyi; Qi, Jianqi Zhou, Li; Feng, Zhao; Yu, Xiaohe; Gong, Yichao; Yang, Mao; Wei, Nian; Shi, Qiwu; Lu, Tiecheng

    2015-12-07

    We investigate the ionization and displacement effects of an electron-beam (e-beam) on amorphous Gd{sub 2}Zr{sub 2}O{sub 7} synthesized by the co-precipitation and calcination methods. The as-received amorphous specimens were irradiated under electron beams at different energies (80 keV, 120 keV, and 2 MeV) and then characterized by X-ray diffraction and transmission electron microscopy. A metastable fluorite phase was observed in nanocrystalline Gd{sub 2}Zr{sub 2}O{sub 7} and is proposed to arise from the relatively lower surface and interface energy compared with the pyrochlore phase. Fast crystallization could be induced by 120 keV e-beam irradiation (beam current = 0.47 mA/cm{sup 2}). The crystallization occurred on the nanoscale upon ionization irradiation at 400 °C after a dose of less than 10{sup 17} electrons/cm{sup 2}. Under e-beam irradiation, the activation energy for the grain growth process was approximately 10 kJ/mol, but the activation energy was 135 kJ/mol by calcination in a furnace. The thermally activated ionization process was considered the fast crystallization mechanism.

  12. 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

  13. Electrons precipitation stimulated by plasma jets injection in FLUXUS and NORTH STAR active rocket experiments

    NASA Astrophysics Data System (ADS)

    Gavrilov, B.; Erlandson, R.; Lynch, K.; Meng, C.; Podgorny, I.; Pfaff, R.; Stenbaek-Nielsen, H.; Sobyanin, D.; Zetzer, J.

    In Russian-American active rocket experiments FLUXUS (49? N, 47? E, 1997) and NORTH STAR (70? N, 148? W, 1999) high-velocity plasma jets were injected along and across the geomagnetic field respectively. In the both experiments high- density plasma jets pushed out the magnetic field. Later, when the magnetic field penetrated into the plasma jet, plasma was polarized and E=-VxB/c electric field was registered. As a result, Alfvén waves, carrying the field-aligned currents, propagate along the magnetic field lines. If the current density is rather high, the field-aligned electric fields can appear, and electrons would be accelerated along the magnetic field lines. Electron fluxes with energy from several eV to 2 keV were revealed in the both experiments. During NORTH STAR experiment electron fluxes caused by auroral precipitation were also registered

  14. Giant Electron-Hole Interactions in Confined Layered Structures for Molecular Oxygen Activation.

    PubMed

    Wang, Hui; Chen, Shichuan; Yong, Dingyu; Zhang, Xiaodong; Li, Shuang; Shao, Wei; Sun, Xianshun; Pan, Bicai; Xie, Yi

    2017-04-05

    Numerous efforts have been devoted to understanding the excitation processes of photocatalysts, whereas the potential Coulomb interactions between photogenerated electrons and holes have been long ignored. Once these interactions are considered, excitonic effects will arise that undoubtedly influence the sunlight-driven catalytic processes. Herein, by taking bismuth oxyhalide as examples, we proposed that giant electron-hole interactions would be expected in confined layered structures, and excitons would be the dominating photoexcited species. Photocatalytic molecular oxygen activation tests were performed as a proof of concept, where singlet oxygen generation via energy transfer process was brightened. Further experiments verify that structural confinement is curial to the giant excitonic effects, where the involved catalytic process could be readily regulated via facet-engineering, thus enabling diverse reactive oxygen species generation. This study not only provides an excitonic prospective on photocatalytic processes, but also paves a new approach for pursuing systems with giant electron-hole interactions.

  15. Photosystem I cyclic electron transport: Measurement of ferredoxin-plastoquinone reductase activity.

    PubMed

    Cleland, R E; Bendall, D S

    1992-12-01

    Absorbance changes of ferredoxin measured at 463 nm in isolated thylakoids were shown to arise from the activity of the enzyme ferredoxin-plastoquinone reductase (FQR) in cyclic electron transport. Under anaerobic conditions in the presence of DCMU and an appropriate concentration of reduced ferredoxin, a light-induced absorbance decrease due to further reduction of Fd was assigned to the oxidation of the other components in the cyclic pathway, primarily plastoquinone. When the light was turned off, Fd was reoxidised and this gave a direct quantitative measurement of the rate of cyclic electron transport due to the activity of FQR. This activity was sensitive to the classical inhibitor of cyclic electron transport, antimycin, and also to J820 and DBMIB. Antimycin had no effect on Fd reduction although this was inhibited by stigmatellin. This provides further evidence that there is a quinone reduction site outside the cytochrome bf complex. The effect of inhibitors of ferredoxin-NADP(+) reductase and experiments involving the modification of ferredoxin suggest that there may be some role for the reductase as a component of FQR. Contrary to expectations, NADPH2 inhibited FQR activity; ATP and ADP had no effect.

  16. Behavior Change Techniques Implemented in Electronic Lifestyle Activity Monitors: A Systematic Content Analysis

    PubMed Central

    Lewis, Zakkoyya H; Mayrsohn, Brian G; Rowland, Jennifer L

    2014-01-01

    Background Electronic activity monitors (such as those manufactured by Fitbit, Jawbone, and Nike) improve on standard pedometers by providing automated feedback and interactive behavior change tools via mobile device or personal computer. These monitors are commercially popular and show promise for use in public health interventions. However, little is known about the content of their feedback applications and how individual monitors may differ from one another. Objective The purpose of this study was to describe the behavior change techniques implemented in commercially available electronic activity monitors. Methods Electronic activity monitors (N=13) were systematically identified and tested by 3 trained coders for at least 1 week each. All monitors measured lifestyle physical activity and provided feedback via an app (computer or mobile). Coding was based on a hierarchical list of 93 behavior change techniques. Further coding of potentially effective techniques and adherence to theory-based recommendations were based on findings from meta-analyses and meta-regressions in the research literature. Results All monitors provided tools for self-monitoring, feedback, and environmental change by definition. The next most prevalent techniques (13 out of 13 monitors) were goal-setting and emphasizing discrepancy between current and goal behavior. Review of behavioral goals, social support, social comparison, prompts/cues, rewards, and a focus on past success were found in more than half of the systems. The monitors included a range of 5-10 of 14 total techniques identified from the research literature as potentially effective. Most of the monitors included goal-setting, self-monitoring, and feedback content that closely matched recommendations from social cognitive theory. Conclusions Electronic activity monitors contain a wide range of behavior change techniques typically used in clinical behavioral interventions. Thus, the monitors may represent a medium by which

  17. Electron spin resonance measurement of radical scavenging activity of Aronia melanocarpa fruit juice

    PubMed Central

    Valcheva-Kuzmanova, Stefka; Blagović, Branka; Valić, Srećko

    2012-01-01

    Background: The fruits of Aronia melanocarpa (Michx.) Elliot contain large amounts of phenolic substances, mainly procyanidins, anthocyanins and other flavonoids, and phenolic acids. The ability of phenolic substances to act as antioxidants has been well established. Objective: In this study, we investigated the radical scavenging activity of A. melanocarpa fruit juice (AMFJ). Materials and Methods: The method used was electron spin resonance (ESR) spectroscopy. The galvinoxyl free radical was used as a scavenging object. AMFJ was added to the galvinoxyl free radical solution. The measure of the radical scavenging activity was the decrease of signal intensity. Results: AMFJ showed a potent antiradical activity causing a strong and rapid decrease of signal intensity as a function of time and juice concentration. This effect of AMFJ was probably due to the activity of its phenolic constituents. Conclusion: The ESR measurements in this study showed a pronounced radical scavenging effect of AMFJ, an important mechanism of its antioxidant activity. PMID:22701293

  18. The concept of electron activity and its relation to redox potentials in aqueous geochemical systems

    USGS Publications Warehouse

    Thorstenson, D.C.

    1984-01-01

    The definition of a formal thermodynamic activity of electrons in redox reactions appears in the literature of the 1920's. The concept of pe as -log (electron activity) was introduced by Jorgensen in 1945 and popularized in the geochemical literature by Sillen, who considered pe and pH as master variables in geochemical reactions. The physical significance of the concept of electron activity was challenged as early as 1928. However, only in the last two decades have sufficient thermodynamic data become available to examine this question quantitatively. The chemical nature of hydrated electrons differs greatly from that of hydrated protons, and thermodynamic data show that hydrated electrons cannot exist at physically meaningful equilibrium concentrations under natural conditions. This has important consequences for the understanding of redox processes in natural waters. These are: (1) the analogy between pe and pH as master variables is generally carried much further than is justified; (2) a thermodynamically meaningful value of redox potential cannot be assigned to disequilibrium systems; (3) the most useful approach to the study of redox characteristics is the analysis and study of multiple redox couples in the system; and (4) for all practical purposes, thermodynamically defined redox potentials do not exist (and thus cannot be measured) in natural waters. The overall implication for natural systems is that, in terms of redox reactions, each case must be considered on an individual and detailed basis. Field studies would appear to be a mandatory part of any site-specific study; conclusions regarding redox processes cannot be based solely on electrode measurements or thermodynamic stability calculations. (USGS)

  19. Stress Activation and Propagation of Electronic Charge Carriers in Igneous Rocks

    NASA Astrophysics Data System (ADS)

    Ling, J.; Freund, F. T.

    2007-12-01

    Igneous and high-grade metamorphic rocks in the Earth's crust generate electric currents when subjected to deviatoric stresses. The reason is that these rocks contain dormant electronic charge carriers in the form of peroxy links. Peroxy links are sites in the crystal structures of the constituent minerals where oxygen anions have converted from their common 2- valence state to the 1- valence state, O3X-OO-XO3 with X=Si4+, Al3+ etc. As rocks are stressed and dislocations sweep through the mineral grains, the peroxy links break up, activating electrons and pholes ("phole" is an abbreviation for "positive hole", a defect electron on the oxygen sublattice, chemically O- in a matrix of O2-). The pholes are mobile electronic charge carriers that can spread out of the stressed rock into the surrounding unstressed rock. They travel via energy levels at the upper edge of the valence bands, cross grain boundaries and achieve a phase velocity on the order of 200±50 m/sec, consistent with phonon-assisted electron hopping. Due to mutual repulsion inside the rock volume the pholes spread to the surface, where they build up a positive surface charge. The surface charge can be measured with a non-contact capacitive sensor. If a Cu contact is applied to the surface of the rock, electrons are injected from ground into the rock in response to the evolving positive charge on the rock surface. We modeled surface potentials and burst-like electron injections following low and medium velocity impact experiments, 100 m/sec and 1.5 km/sec respectively.

  20. Immobilizing photogenerated electrons from graphitic carbon nitride for an improved visible-light photocatalytic activity

    NASA Astrophysics Data System (ADS)

    Sun, Han; Cao, Yue; Feng, Leiyu; Chen, Yinguang

    2016-03-01

    Reducing the recombination probability of photogenerated electrons and holes is pivotal in enhancing the photocatalytic ability of graphitic carbon nitride (g-C3N4). Speeding the departure of photogenerated electrons is the most commonly used method of achieving this. To the best of our knowledge, there is no report on suppressing the recombination of photogenerated electron–hole pairs by immobilizing the electrons with ester functional groups. Here, for the first time the mesoporous g-C3N4 (mpg-C3N4) was integrated with polymethyl methacrylate, a polymer abundant in ester groups, which showed a photocatalytic activity unexpectedly higher than that of the original mpg-C3N4 under visible-light irradiation. Experimental observations, along with theoretical calculations, clarified that the impressive photocatalytic ability of the as-modified mpg-C3N4 was mainly derived from the immobilization of photogenerated electrons via an electron-gripping effect imposed by the ester groups in the polymethyl methacrylate. This novel strategy might also be applied in improving the photocatalytic performance of other semiconductors.

  1. Immobilizing photogenerated electrons from graphitic carbon nitride for an improved visible-light photocatalytic activity

    PubMed Central

    Sun, Han; Cao, Yue; Feng, Leiyu; Chen, Yinguang

    2016-01-01

    Reducing the recombination probability of photogenerated electrons and holes is pivotal in enhancing the photocatalytic ability of graphitic carbon nitride (g-C3N4). Speeding the departure of photogenerated electrons is the most commonly used method of achieving this. To the best of our knowledge, there is no report on suppressing the recombination of photogenerated electron–hole pairs by immobilizing the electrons with ester functional groups. Here, for the first time the mesoporous g-C3N4 (mpg-C3N4) was integrated with polymethyl methacrylate, a polymer abundant in ester groups, which showed a photocatalytic activity unexpectedly higher than that of the original mpg-C3N4 under visible-light irradiation. Experimental observations, along with theoretical calculations, clarified that the impressive photocatalytic ability of the as-modified mpg-C3N4 was mainly derived from the immobilization of photogenerated electrons via an electron-gripping effect imposed by the ester groups in the polymethyl methacrylate. This novel strategy might also be applied in improving the photocatalytic performance of other semiconductors. PMID:26948968

  2. CHEMICAL ACTIVATION OF MOLECULES BY METALS: EXPERIMENTAL STUDIES OF ELECTRON DISTRIBUTIONS AND BONDING

    SciTech Connect

    LICHTENBERGER, DENNIS L.

    2002-03-26

    This research program is directed at obtaining detailed experimental information on the electronic interactions between metals and organic molecules. These interactions provide low energy pathways for many important chemical and catalytic processes. A major feature of the program is the continued development and application of our special high-resolution valence photoelectron spectroscopy (UPS), and high-precision X-ray core photoelectron spectroscopy (XPS) instrumentation for study of organometallic molecules in the gas phase. The study involves a systematic approach towards understanding the interactions and activation of bound carbonyls, C-H bonds, methylenes, vinylidenes, acetylides, alkenes, alkynes, carbenes, carbynes, alkylidenes, alkylidynes, and others with various monometal, dimetal, and cluster metal species. Supporting ligands include -aryls, alkoxides, oxides, and phosphines. We are expanding our studies of both early and late transition metal species and electron-rich and electron-poor environments in order to more completely understand the electronic factors that serve to stabilize particular organic fragments and intermediates on metals. Additional new directions for this program are being taken in ultra-high vacuum surface UPS, XPS, scanning tunneling microscopy (STM) and atomic force microscopy (AFM) experiments on both physisorbed and chemisorbed organometallic thin films. The combination of these methods provides additional electronic structure information on surface-molecule and molecule-molecule interactions. A very important general result emerging from this program is the identification of a close relationship between the ionization energies of the species and the thermodynamics of the chemical and catalytic reactions of these systems.

  3. Laser Activated Streak Camera for Measurement of Electron Pulses with Femtosecond Resolution

    NASA Astrophysics Data System (ADS)

    Zandi, Omid; Desimone, Alice; Wilkin, Kyle; Yang, Jie; Centurion, Martin

    2015-05-01

    The duration of femtosecond electron pulses used in time-resolved diffraction and microscopy experiments is challenging to measure in-situ. To overcome this problem, we have fabricated a streak camera that uses the time-varying electric field of a discharging parallel plate capacitor. The capacitor is discharged using a laser-activated GaAs photoswitch, resulting in a damped oscillation of the electric field. The delay time between the laser pulse and electron pulse is set so that the front and back halves of the bunch encounter opposite electric fields of the capacitor and are deflected in opposite directions. Thus, the electron bunch appears streaked on the detector with a length proportional to its duration. The temporal resolution of the streak camera is proportional to the maximum value of the electric field and the frequency of the discharge oscillation. The capacitor is charged by high voltage short pulses to achieve a high electric field and prevent breakdown. We have achieved an oscillation frequency in the GHz range by reducing the circuit size and hence its inductance. The camera was used to measure 100 keV electron pulses with up to a million electrons that are compressed transversely by magnetic lenses and longitudinally by an RF cavity. This work was supported mainly by the Air Force Office of Scientific Research, Ultrashort Pulse Laser Matter Interaction program, under grant # FA9550-12-1-0149.

  4. Comparison of the electronic and vibrational optical activity of a europium(III) complex.

    PubMed

    Wu, Tao; Hudecová, Jana; You, Xiao-Zeng; Urbanová, Marie; Bouř, Petr

    2015-04-07

    The geometry and the electronic structure of chiral lanthanide(III) complexes are traditionally probed by electronic methods, such as circularly polarised luminescence (CPL) and electronic circular dichroism (ECD) spectroscopy. The vibrational phenomena are much weaker. In the present study, however, significant enhancements of vibrational circular dichroism (VCD) and Raman optical activity (ROA) spectral intensities were observed during the formation of a chiral bipyridine-Eu(III) complex. The ten-fold enhancement of the vibrational absorption and VCD intensities was explained by a charge-transfer process and the dominant effect of the nitrate ion on the spectra. A much larger enhancement of the ROA and Raman intensities and a hundred-fold increase of the circular intensity difference (CID) ratio were explained by the resonance of the λ = 532 nm laser light with the (7)F0 → (5)D0 transitions. This phenomenon is combined with a chirality transfer, and mixing of the Raman and luminescence effects involving low-energy (7)F states of europium. The results thus indicate that the vibrational optical activity (VOA) may be a very sensitive tool for chirality detection and probing of the electronic structure of Eu(III) and other coordination compounds.

  5. Electron-density descriptors as predictors in quantitative structure--activity/property relationships and drug design.

    PubMed

    Matta, Chérif F; Arabi, Alya A

    2011-06-01

    The use of electron density-based molecular descriptors in drug research, particularly in quantitative structure--activity relationships/quantitative structure--property relationships studies, is reviewed. The exposition starts by a discussion of molecular similarity and transferability in terms of the underlying electron density, which leads to a qualitative introduction to the quantum theory of atoms in molecules (QTAIM). The starting point of QTAIM is the topological analysis of the molecular electron-density distributions to extract atomic and bond properties that characterize every atom and bond in the molecule. These atomic and bond properties have considerable potential as bases for the construction of robust quantitative structure--activity/property relationships models as shown by selected examples in this review. QTAIM is applicable to the electron density calculated from quantum-chemical calculations and/or that obtained from ultra-high resolution x-ray diffraction experiments followed by nonspherical refinement. Atomic and bond properties are introduced followed by examples of application of each of these two families of descriptors. The review ends with a study whereby the molecular electrostatic potential, uniquely determined by the density, is used in conjunction with atomic properties to elucidate the reasons for the biological similarity of bioisosteres.

  6. Dynamic defect correlations dominate activated electronic transport in SrTiO3

    DOE PAGES

    Snijders, Paul C.; Sen, Cengiz; McConnell, Michael P.; ...

    2016-07-22

    Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. In this paper, we present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The resultsmore » show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. In conclusion, these results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides.« less

  7. Dynamic defect correlations dominate activated electronic transport in SrTiO3

    SciTech Connect

    Snijders, Paul C.; Sen, Cengiz; McConnell, Michael P.; Ma, Ying-Zhong; May, Andrew F.; Herklotz, Andreas; Wong, Anthony T.; Ward, Thomas Zac

    2016-07-22

    Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. In this paper, we present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. In conclusion, these results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides.

  8. The effects of accelerated electrons on Escherichia Coli enterobacteria cytotoxic activity

    NASA Astrophysics Data System (ADS)

    Oproiu, C.; Martin, D.; Marghitu, S.; Popescu, A. S.; Butan, C.; Toma, M.; Hategan, A.; Dima, V.

    1999-01-01

    Electron beam effects of the cytotoxic capacity of enterotoxin Escherichia coli on “in vitro” cell colonies have been studied. The VERO cell colonies and tumoral epithelial cells HeLa-2 were treated with different concentrations of irradiated and natural entherotoxin (1-1000 μg/mL). The radiation doses used range from 1 to 35 kGy. The irradiation was carried out with ALIN-10 linear accelerator and the dose was measured with calorimetric devices and cellulose triacetate dosimetric films. The accelerated electrons effects were estimated by means of the effect of different absorbed radiation doses on the enterotoxin and on the protein synthesis in cell colonies treated with irradiated enterotoxin. The following results were obtained: a) there is a definite dependence between the electron beam irradiation and effects on cytotoxic activity of the enterotoxin; b) strong inhibition of protein synthesis is produced in cell colonies treated with large amounts of enterotoxin; c) the cytotoxic activity of treated enterotoxin with 35 kGy accelerated electrons is fully suppressed; d) the VERO cells are more sensitive against natural and irradiated enterotoxin, as compared with tumoral epithelial cells HeLa-2.

  9. 76 FR 9024 - Agency Information Collection Activities; Proposed Collection; Comment Request; Electronic...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-02-16

    ... Collection; Comment Request; Electronic Records; Electronic Signatures AGENCY: Food and Drug Administration... solicits comments on information collection provisions relating to FDA's electronic records and electronic signatures. DATES: Submit either electronic or written comments on the collection of information by April...

  10. Seasonal and solar activity changes of electron temperature in the F-region and topside ionosphere

    NASA Astrophysics Data System (ADS)

    Sethi, N. K.; Pandey, V. K.; Mahajan, K. K.

    Incoherent scatter radar data from Arecibo, for high solar activity (HSA) (1989-1990) as well as for low solar activity (LSA) (1974-1977) periods, are used to study the seasonal and solar activity variations in electron temperature (Te) for noontime conditions. Inspite of large day-to-day variations, clear seasonal variations in average Te can be identified for both solar activity periods, with winter temperatures significantly higher in the topside (400-700 km) ionosphere. Further, comparison of average Te profiles for each season reveals distinct solar activity variations - a large increase in the F-region (200-350 km) Te, during summer and equinox as compared to winter, occurs as one moves from low to HSA. In the topside, however, electron temperature changes little with solar activity. Comparisons with IRI-95 and Truhlik et al. (2000) models show a reasonable agreement within one standard deviation of the measured values.

  11. 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

  12. Electronic properties of superconductors studied using photo induced activation of microwave absorption (PIAMA)

    SciTech Connect

    Feenstra, B.J.; Schooveld, W.A.; Bos, C.

    1995-12-31

    Electronic properties of superconductors are contemporarily being studied using many different experimental techniques, among which infrared spectrometry, photoelectron spectroscopy and microwave cavity techniques play an important role. The data analysis, however, is complicated by the fact that in these materials the phonon-frequency range overlaps with the one in which the energy gap is expected. This problem can be circumvented by making use of two different sources, one to induce the excitations (the Free Electron Laser in Nieuwegein, The Netherlands, FELIX), and one to study the behavior of these excitations (i.e. quasiparticles). In our case the latter source is monochromatic microwave radiation, transmitted through a thin superconducting film. We measured both a conventional superconductor (NbN, T{sub c} = 17 K) and a high T{sub c} superconductor (SmBa{sub 2}Cu{sub 3}O{sub 7-{delta}}, T{sub c} = 92 K). For NbN we observed a positive change in transmission, followed by a relaxation to a transmission smaller than the original value, after which the starting situation was restored within {approximately} 100 {mu}s. In case of SmBa{sub 2}Cu{sub 3}O{sub 7-{delta}}, the changes persisted above T{sub c}. At very low temperatures we observed slow oscillations ({approximately} 4kHz) in the induced signal, which were absent in NbN. The long time scales can possibly be explained by the so-called bottleneck, i.e. quasiparticles excited with a lot of excess energy lose part of their energy by exciting other quasiparticles. In this case the quasiparticle lifetime is enhanced considerably. The oscillations point towards an intrinsic difference of the low energy excitations, i.e. the symmetry of the pairing.

  13. Integral Equation Calculation of Solvent Activation Free Energies for Electron and Proton Transfer Reactions

    DTIC Science & Technology

    1993-11-04

    6. AUTHOR(S) P.P. Schmidt Indrani Bhattacharya- Kodali and Gregory Voth 7. PERFORMING ORGANIZATION NAME(S) AND AODRESS(ES) 8. PERIORMING ORGANIZATION...13. ABSTRACT (Maimum 200 words) The extended reference interaction site method (RISM) integral equation theory is applied to calculate the solvent...Integral Equation Calculation of Solvent Activation Free Energies for Electron and Proton Transfer Reactions Indrani Bhattacharya- Kodali and Gregory A. Voth

  14. A Palladium-Binding Deltarhodopsin for Light-Activated Conversion of Protonic to Electronic Currents.

    PubMed

    Soto-Rodríguez, Jessica; Hemmatian, Zahra; Josberger, Erik E; Rolandi, Marco; Baneyx, François

    2016-08-01

    Fusion of a palladium-binding peptide to an archaeal rhodopsin promotes intimate integration of the lipid-embedded membrane protein with a palladium hydride protonic contact. Devices fabricated with the palladium-binding deltarhodopsin enable light-activated conversion of protonic currents to electronic currents with on/off responses complete in seconds and a nearly tenfold increase in electrical signal relative to those made with the wild-type protein.

  15. Efficient structural characterization of poly(methacrylic acid) by activated-electron photodetachment dissociation.

    PubMed

    Girod, Marion; Brunet, Claire; Antoine, Rodolphe; Lemoine, Jérôme; Dugourd, Philippe; Charles, Laurence

    2012-01-01

    Characterization of end-groups in poly(methacrylic acid) (PMAA) was achieved using tandem mass spectrometry after activated-electron photodetachment dissociation (activated-EPD). In this technique, multiply deprotonated PMAA oligomers produced in the negative-ion mode of electrospray ionization were oxidized into radical anions upon electron photodetachment using a 220 nm laser wavelength, and further activated by collision. In contrast to conventional collision induced dissociation of negatively charged PMAA, which mainly consists of multiple dehydration steps, fragmentation of odd-electron species is shown to proceed via a radical-induced decarboxylation, followed by reactions involving backbone bond cleavages, giving rise to product ions containing one or the other oligomer termination. A single radical-induced mechanism accounts for the four main fragment series observed in MS/MS. The relative position of the radical and of the anionic center in distonic precursor ions determines the nature of the reaction products. Experiments performed using PMAA sodium salts allowed us to account for relative abundances of product ions in series obtained from PMAA, revealing that ion stability is ensured by hydrogen bonds within pairs of MAA units.

  16. Mechanism of the activation process for the formation of a surface-conduction electron-emitter

    NASA Astrophysics Data System (ADS)

    Tsukamoto, Takeo; Okuda, Masahiro; Arai, Yutaka; Miyata, Hirokatsu

    2016-01-01

    The major role of the chemical reaction between a silica substrate and deposited carbon in the activation process for the formation of a surface-conduction electron emitter (SCE) is investigated. The SCE emits electrons by the tunneling effect when an electric field is applied across a nanoscale gap. The nanogap is spontaneously formed by the activation process, wherein a pulse voltage is applied between a pair of electrodes, which are separated by a narrow gap inside a vacuum chamber in the presence of hydrocarbons. At the gap, two elemental processes compete; the deposition of carbon by the electron-induced decomposition of hydrocarbons and the consumption of carbon by reaction with the silica substrate. The balance of the dynamics of the two processes, which simply depends on the temperature at the gap, is responsible for the spontaneous determination of the width of the nanogap. The calculation based on the model that involves the two competitive processes agrees with the experimental results on the activation process.

  17. Activity-stability relationships revisited in blue oxidases catalyzing electron transfer at extreme temperatures.

    PubMed

    Roulling, Frédéric; Godin, Amandine; Cipolla, Alexandre; Collins, Tony; Miyazaki, Kentaro; Feller, Georges

    2016-09-01

    Cuproxidases are a subset of the blue multicopper oxidases that catalyze the oxidation of toxic Cu(I) ions into less harmful Cu(II) in the bacterial periplasm. Cuproxidases from psychrophilic, mesophilic, and thermophilic bacteria display the canonical features of temperature adaptation, such as increases in structural stability and apparent optimal temperature for activity with environmental temperature as well as increases in the binding affinity for catalytic and substrate copper ions. In contrast, the oxidative activities at 25 °C for both the psychrophilic and thermophilic enzymes are similar, suggesting that the nearly temperature-independent electron transfer rate does not require peculiar adjustments. Furthermore, the structural flexibilities of both the psychrophilic and thermophilic enzymes are also similar, indicating that the firm and precise bindings of the four catalytic copper ions are essential for the oxidase function. These results show that the requirements for enzymatic electron transfer, in the absence of the selective pressure of temperature on electron transfer rates, produce a specific adaptive pattern, which is distinct from that observed in enzymes possessing a well-defined active site and relying on conformational changes such as for the induced fit mechanism.

  18. Two Years into Verification and Validation of the Relativistic Electron Alert System for Exploration (REleASE): An Update into Rising Solar Activity

    NASA Astrophysics Data System (ADS)

    Posner, A.; Rother, O. M.; Heber, B.; Müller-Mellin, R.; Lee, J.

    2010-12-01

    For the past two years, the REleASE method of short-term forecasting of the intensity of prompt solar energetic protons of hazardous energies (~40 MeV) with relativistic electrons has been implemented. Since February 2008, REleASE translates near-real-time electron data of the SOHO/COSTEP instrument from L1 into near-future proton fluxes. The live forecasting output is available online. Electrons are well known to provide the first sign of a solar particle event in progress, approximately one hour ahead of more dangerous protons. The forecasting of the sudden increase in intensity of protons from solar energetic particle events is relevant for radiation protection of humans on exploration missions. The method utilizes the speed advantage of electrons over up to 40 MeV protons and the correlations of inverse rise time and intensity between electrons and protons in solar particle events. The effectiveness of this tool is based on the observed similarities in particle transport between the Sun and 1 AU. Electrons act as test particles by probing the ever-changing heliospheric transport conditions that act on the slower moving protons. This presentation is the first detailed analysis of the REleASE output and shows its strengths and weaknesses through the early signs of solar activity in 2010. Electrons of a Solar Energetic Particle (SEP) event arrive at 1 AU and provide an early sign of more hazardous protons. The REleASE model would issue an alert at this time. Typically one hour into the event, the more hazardous ions from the SEP arrive at L1 or 1 AU along the same magnetic field lines as the electrons. This presentation analyzes the accuracy of this live warning system. The false/missed warning rate will be assessed and the accuracy of REleASE's forecast proton flux will be compared with measured fluxes.

  19. Scanning electron microscopy in the investigation of the in vitro hemolytic activity of Trichomonas vaginalis.

    PubMed

    Rosset, Iveli; Tasca, Tiana; Tessele, Paola M; De Carli, Geraldo A

    2002-04-01

    The in vitro hemolytic activity of Trichomonas vaginalis has been previously demonstrated, but the mechanisms involved remain to be elucidated. In this work we used scanning electron microscopy to investigate the contact dependency of the hemolytic phenomenon caused by the parasites. The erythrocytes adhered to the parasites' surface and were phagocytosed. These observations suggest that the contact between T. vaginalis and erythrocytes may be an important mechanism in the injury caused to the erythrocytes. The hemolytic activity of T. vaginalis may be an efficient means of obtaining nutrients for the parasite and allow the investigation of the mechanism used by T. vaginalis to damage cellular membranes.

  20. Ionic Liquid Activation of Amorphous Metal-Oxide Semiconductors for Flexible Transparent Electronic Devices

    DOE PAGES

    Pudasaini, Pushpa Raj; Noh, Joo Hyon; Wong, Anthony T.; ...

    2016-02-09

    To begin this abstract, amorphous metal-oxide semiconductors offer the high carrier mobilities and excellent large-area uniformity required for high performance, transparent, flexible electronic devices; however, a critical bottleneck to their widespread implementation is the need to activate these materials at high temperatures which are not compatible with flexible polymer substrates. The highly controllable activation of amorphous indium gallium zinc oxide semiconductor channels using ionic liquid gating at room temperature is reported. Activation is controlled by electric field-induced oxygen migration across the ionic liquid-semiconductor interface. In addition to activation of unannealed devices, it is shown that threshold voltages of a transistormore » can be linearly tuned between the enhancement and depletion modes. Finally, the first ever example of transparent flexible thin film metal oxide transistor on a polyamide substrate created using this simple technique is demonstrated. Finally, this study demonstrates the potential of field-induced activation as a promising alternative to traditional postdeposition thermal annealing which opens the door to wide scale implementation into flexible electronic applications.« less

  1. Ionic Liquid Activation of Amorphous Metal-Oxide Semiconductors for Flexible Transparent Electronic Devices

    SciTech Connect

    Pudasaini, Pushpa Raj; Noh, Joo Hyon; Wong, Anthony T.; Ovchinnikova, Olga S.; Haglund, Amanda V.; Dai, Sheng; Ward, Thomas Zac; Mandrus, David; Rack, Philip D.

    2016-02-09

    To begin this abstract, amorphous metal-oxide semiconductors offer the high carrier mobilities and excellent large-area uniformity required for high performance, transparent, flexible electronic devices; however, a critical bottleneck to their widespread implementation is the need to activate these materials at high temperatures which are not compatible with flexible polymer substrates. The highly controllable activation of amorphous indium gallium zinc oxide semiconductor channels using ionic liquid gating at room temperature is reported. Activation is controlled by electric field-induced oxygen migration across the ionic liquid-semiconductor interface. In addition to activation of unannealed devices, it is shown that threshold voltages of a transistor can be linearly tuned between the enhancement and depletion modes. Finally, the first ever example of transparent flexible thin film metal oxide transistor on a polyamide substrate created using this simple technique is demonstrated. Finally, this study demonstrates the potential of field-induced activation as a promising alternative to traditional postdeposition thermal annealing which opens the door to wide scale implementation into flexible electronic applications.

  2. Field-induced activation of metal oxide semiconductor for low temperature flexible transparent electronic device applications

    NASA Astrophysics Data System (ADS)

    Pudasaini, Pushpa Raj; Noh, Joo Hyon; Wong, Anthony; Haglund, Amada; Ward, Thomas Zac; Mandrus, David; Rack, Philip

    Amorphous metal-oxide semiconductors have been extensively studied as an active channel material in thin film transistors due to their high carrier mobility, and excellent large-area uniformity. Here, we report the athermal activation of amorphous indium gallium zinc oxide semiconductor channels by an electric field-induced oxygen migration via gating through an ionic liquid. Using field-induced activation, a transparent flexible thin film transistor is demonstrated on a polyamide substrate with transistor characteristics having a current ON-OFF ratio exceeding 108, and saturation field effect mobility of 8.32 cm2/(V.s) without a post-deposition thermal treatment. This study demonstrates the potential of field-induced activation as an athermal alternative to traditional post-deposition thermal annealing for metal oxide electronic devices suitable for transparent and flexible polymer substrates. Materials Science and Technology Division, ORBL, Oak Ridge, TN 37831, USA.

  3. Free radical scavenging activity of erdosteine metabolite I investigated by electron paramagnetic resonance spectroscopy.

    PubMed

    Braga, Pier Carlo; Culici, Maria; Dal Sasso, Monica; Falchi, Mario; Spallino, Alessandra

    2010-01-01

    The aim of this study was to explore the antiradical activity of Met I (an active metabolite of erdosteine) containing a pharmacologically active sulphydryl group, by means of electron paramagnetic resonance (EPR) spectroscopy which has not previously been used to characterize the antiradical activity of Met I. The effects of concentrations of 20, 10, 5, 2.5, 1.25 and 0.625 microg/ml of Met I were tested against: (a) the Fenton reaction model system with EPR detection of HO.; (b) the KO2-crown ether system with EPR detection of O2-.; (c) the EPR assay based on the reduction of the Tempol radical, and (d) the EPR assay based on the reduction of Fremy's salt radical. Our findings show that the intensity of 4 different free radicals was significantly reduced in the presence of Met I, thus indicating the presence of a termination reaction between the free radicals and Met I.

  4. Denaturation studies of active-site labeled papain using electron paramagnetic resonance and fluorescence spectroscopy.

    PubMed Central

    Ping, Z A; Butterfiel, D A

    1991-01-01

    A spin-labeled p-chloromercuribenzoate (SL-PMB) and a fluorescence probe, 6-acryloyl-2-dimethylaminonaphthalene (Acrylodan), both of which bind to the single SH group located in the active site of papain, were used to investigate the interaction of papain (EC 3.4.22.2) with two protein denaturants. It was found that the active site of papain was highly stable in urea solution, but underwent a large conformational change in guanidine hydrochloride solution. Electron paramagnetic resonance and fluorescence results were in agreement and both paralleled enzymatic activity of papain with respect to both the variation in pH and denaturation. These results strongly suggest that SL-PMB and Acrylodan labels can be used to characterize the physical state of the active site of the enzyme. PMID:1657229

  5. Influence of Humic Acid Complexation with Metal Ions on Extracellular Electron Transfer Activity

    NASA Astrophysics Data System (ADS)

    Zhou, Shungui; Chen, Shanshan; Yuan, Yong; Lu, Qin

    2015-11-01

    Humic acids (HAs) can act as electron shuttles and mediate biogeochemical cycles, thereby influencing the transformation of nutrients and environmental pollutants. HAs commonly complex with metals in the environment, but few studies have focused on how these metals affect the roles of HAs in extracellular electron transfer (EET). In this study, HA-metal (HA-M) complexes (HA-Fe, HA-Cu, and HA-Al) were prepared and characterized. The electron shuttle capacities of HA-M complexes were experimentally evaluated through microbial Fe(III) reduction, biocurrent generation, and microbial azoreduction. The results show that the electron shuttle capacities of HAs were enhanced after complexation with Fe but were weakened when using Cu or Al. Density functional theory calculations were performed to explore the structural geometry of the HA-M complexes and revealed the best binding sites of the HAs to metals and the varied charge transfer rate constants (k). The EET activity of the HA-M complexes were in the order HA-Fe > HA-Cu > HA-Al. These findings have important implications for biogeochemical redox processes given the ubiquitous nature of both HAs and various metals in the environment.

  6. Chemical imaging of latent fingerprints by mass spectrometry based on laser activated electron tunneling.

    PubMed

    Tang, Xuemei; Huang, Lulu; Zhang, Wenyang; Zhong, Hongying

    2015-03-03

    Identification of endogenous and exogenous chemicals contained in latent fingerprints is important for forensic science in order to acquire evidence of criminal identities and contacts with specific chemicals. Mass spectrometry has emerged as a powerful technique for such applications without any derivatization or fluorescent tags. Among these techniques, MALDI (Matrix Assisted Laser Desorption Ionization) provides small beam size but has interferences with MALDI matrix materials, which cause ion suppressions as well as limited spatial resolution resulting from uneven distribution of MALDI matrix crystals with different sizes. LAET (Laser Activated Electron Tunneling) described in this work offers capabilities for chemical imaging through electron-directed soft ionization. A special film of semiconductors has been designed for collection of fingerprints. Nanoparticles of bismuth cobalt zinc oxide were compressed on a conductive metal substrate (Al or Cu sticky tape) under 10 MPa pressure. Resultant uniform thin films provide tight and shining surfaces on which fingers are impressed. Irradiation of ultraviolet laser pulses (355 nm) on the thin film instantly generates photoelectrons that can be captured by adsorbed organic molecules and subsequently cause electron-directed ionization and fragmentation. Imaging of latent fingerprints is achieved by visualization of the spatial distribution of these molecular ions and structural information-rich fragment ions. Atomic electron emission together with finely tuned laser beam size improve spatial resolution. With the LAET technique, imaging analysis not only can identify physical shapes but also reveal endogenous metabolites present in females and males, detect contacts with prohibited substances, and resolve overlapped latent fingerprints.

  7. Rapidly Alternating Transmission Mode Electron Transfer Dissociation and Collisional Activation for the Characterization of Polypeptide Ions

    PubMed Central

    Han, Hongling; Xia, Yu; Yang, Min; McLuckey, Scott A.

    2009-01-01

    Cation transmission/electron transfer reagent anion storage mode electron transfer ion/ion reactions and beam-type collisional activation of the polypeptide ions are performed in rapid succession in the high pressure collision cell (Q2) of a quadrupole/time-of-flight tandem mass spectrometer (QqTOF), where the electron transfer reagent anions are accumulated. Duty cycles for both electron transfer dissociation (ETD) and collision-induced dissociation (CID) experiments are improved relative to ion trapping approaches since there are no discrete ion storage and reaction steps for ETD experiments and no discrete ion storage step and frequency tuning for CID experiments. For this technique, moderately high resolution and mass accuracy are also obtained due to mass analysis via the TOF analyzer. This relatively simple approach has been demonstrated with a triply charged tryptic peptide, a triply charged tryptic phosphopeptide, and a triply charged tryptic N-linked glycopeptide. For the tryptic peptide, the sequence is identified with more certainty than would be available from a single method alone due to the complementary information provided by these two dissociation methods. Because of the complementary information derived from both ETD and CID dissociation methods, peptide sequence and post-translational modification (PTM) sites for the phosphopeptide are identified. This combined ETD and CID approach is particularly useful for characterizing glycopeptides because ETD generates information about both peptide sequence and locations of the glycosylation sites while CID provides information about the glycan structure. PMID:18396915

  8. Conductance and activation energy for electron transport in series and parallel intramolecular circuits.

    PubMed

    Hsu, Liang-Yan; Wu, Ning; Rabitz, Herschel

    2016-11-30

    We investigate electron transport through series and parallel intramolecular circuits in the framework of the multi-level Redfield theory. Based on the assumption of weak monomer-bath couplings, the simulations depict the length and temperature dependence in six types of intramolecular circuits. In the tunneling regime, we find that the intramolecular circuit rule is only valid in the weak monomer coupling limit. In the thermally activated hopping regime, for circuits based on two different molecular units Ma and Mb with distinct activation energies Eact,a > Eact,b, the activation energies of Ma and Mb in series are nearly the same as Eact,a while those in parallel are nearly the same as Eact,b. This study gives a comprehensive description of electron transport through intramolecular circuits from tunneling to thermally activated hopping. We hope that this work can motivate additional studies to design intramolecular circuits based on different types of building blocks, and to explore the corresponding circuit laws and the length and temperature dependence of conductance.

  9. Electron transfer dissociation versus collisionally activated dissociation of cationized biodegradable polyesters.

    PubMed

    Scionti, Vincenzo; Wesdemiotis, Chrys

    2012-11-01

    Biodegradable polyesters were ionized by electrospray ionization and characterized by tandem mass spectrometry using collisionally activated dissociation (CAD) and electron transfer dissociation (ETD) as activation methods. The compounds studied include one homopolymer, polylactide and two copolymers, poly(ethylene adipate) and poly(butylene adipate). CAD of [M+2Na](2+) ions from these polyesters proceeds via charge-remote 1,5-H rearrangements over the ester groups, leading to cleavages at the (CO)O-alkyl bonds. ETD of the same precursor ions creates a radical anion at the site of electron attachment, which fragments by radical-induced cleavage of the (CO)O-alkyl bonds and by intramolecular nucleophilic substitution at the (CO)-O bonds. In contrast to CAD, ETD produces fragments in one charge state only and does not cause consecutive fragmentations, which simplifies spectral interpretation and permits conclusive identification of the correct end groups. The radical-site reactions occurring during ETD are very similar with those reported for ETD of protonated peptides. Unlike multiply protonated species, multiply sodiated precursors form ion pairs (salt bridges) after electron transfer, thereby promoting dissociations via nucleophilic displacement in addition to the radical-site dissociations typical in ETD.

  10. Correlative Aspects of the Solar Electron Neutrino Flux and Solar Activity

    NASA Technical Reports Server (NTRS)

    Wilson, Robert M.

    2000-01-01

    Between 1970 and 1994, the Homestake Solar Neutrino Detector obtained 108 observations of the solar electron neutrino flux (less than 0.814 MeV). The "best fit" values derived from these observations suggest an average daily production rate of about 0.485 Ar-37 atom per day, a rate equivalent to about 2.6 SNU (solar neutrino units) or about a factor of 3 below the expected rate from the standard solar model. In order to explain, at least, a portion of this discrepancy, some researchers have speculated that the flux of solar neutrinos is variable, possibly being correlated with various markers of the solar cycle (e.g., sunspot number, the Ap index, etc.). In this paper, using the larger "standard data set," the issue of correlative behavior between solar electron neutrino flux and solar activity is re-examined. The results presented here clearly indicate that no statistically significant association exists between any of the usual markers of solar activity and the solar electron neutrino flux.

  11. Electron- and hole-related electrical activity of InAs/GaAs quantum dots

    NASA Astrophysics Data System (ADS)

    Kruszewski, P.; Dobaczewski, L.; Markevich, V. P.; Mitchell, C.; Missous, M.; Peaker, A. R.

    2007-12-01

    The electron- and hole-related electrical activity of the InAs/GaAs quantum dot system has been demonstrated with a use of the high-resolution Laplace and conventional DLTS methods combined with below GaAs bandgap illumination. Without the illumination, the DLTS signal refers to the emission process of electrons bound by the dot confining potential in the conduction band. In this experimental mode, single- and double-electron states of the dot could be observed. The resolution of the method allows both charge states of the dot to be observed in the same Laplace DLTS spectrum and thus the relative occupancy factor for both charge states can be determined. This gives the value of the Coulomb blockade energy (∼11 meV). When prior to the DLTS signal detection a short below-bandgap illumination resonant with the dot excitonic energy is applied, a non-equilibrium hole occupancy in the dot is created. This allows the same dots to be studied in order to establish the hole-referred electrical dot activity governed by the confining potential in the valence band.

  12. Impacts of nitrate and electron donor on perchlorate reduction and microbial community composition in a biologically activated carbon reactor.

    PubMed

    Zhu, Yanping; Wu, Min; Gao, Naiyun; Chu, Wenhai; Wang, Shuaifeng

    2016-12-01

    The sensitivity of perchlorate reduction and microbial composition to varied nitrate and acetate loadings was studied in a biologically activated carbon reactor with perchlorate loading and empty bed contact time fixed at 5 mg/L and 226 min, respectively. In stage 1, the sole electron acceptor ClO4(-) realized complete removal with ≥21.95 mg C/L of acetate supply. As nitrate loading gradually increased to 5 mg/L (stage 2), perchlorate reduction was slightly promoted and both ClO4(-) and NO3(-) were completely removed at an acetate loading of 29.7 mg C/L. When nitrate loading continued increasing to 10-60 mg/L (stage 3), perchlorate reduction converted to be inhibited, along with nondetectable NO3(-) and approximately exhausted DOC in effluent. When acetate loading increased to 43.9 mg C/L in stage 4, both ClO4(-) and NO3(-) were again removed, though lags still existed in perchlorate reduction. β-Proteobacteria accounted for about 60%, 55%, 58%, 61% and 12% in samples from the base and top of the filter in stage 1 and those from the base, middle and top in stage 4, respectively. These findings implied that ratio of NO3(-) to ClO4(-) loadings and acetate loading were two key factors impacting ClO4(-) reduction and microbial structure along the filter.

  13. Carbon nanotube active-matrix backplanes for conformal electronics and sensors.

    PubMed

    Takahashi, Toshitake; Takei, Kuniharu; Gillies, Andrew G; Fearing, Ronald S; Javey, Ali

    2011-12-14

    In this paper, we report a promising approach for fabricating large-scale flexible and stretchable electronics using a semiconductor-enriched carbon nanotube solution. Uniform semiconducting nanotube networks with superb electrical properties (mobility of ∼20 cm2 V(-1) s(-1) and ION/IOFF of ∼10(4)) are obtained on polyimide substrates. The substrate is made stretchable by laser cutting a honeycomb mesh structure, which combined with nanotube-network transistors enables highly robust conformal electronic devices with minimal device-to-device stochastic variations. The utility of this device concept is demonstrated by fabricating an active-matrix backplane (12×8 pixels, physical size of 6×4 cm2) for pressure mapping using a pressure sensitive rubber as the sensor element.

  14. Evaluation of antioxidant activity and electronic structure of aspirin and paracetamol

    NASA Astrophysics Data System (ADS)

    Motozaki, W.; Nagatani, Y.; Kimura, Y.; Endo, K.; Takemura, T.; Kurmaev, E. Z.; Moewes, A.

    2011-01-01

    We present a study of electronic structure, chemical bonding, and antioxidant activity of phenolic antioxidants (aspirin and paracetamol). X-ray photoelectron and emission spectra of the antioxidants have been simulated by deMon density functional theory (DFT) calculations of the molecules. The chemical bonding of aspirin is characterized by the formation of oxygen 'lone-pair' π-orbitals which can neutralize free radicals and thus be related to antioxidant properties of the drug. In the case of paracetamol the additional nitrogen 'lone pair' is formed which can explain toxicity of the drug. We propose an evaluation method of antioxidant activity based on the relationship between experimental half-wave oxidation potential ( Ep/2 ) and calculated ionization potentials ( IP) by the DFT calculations, and can conclude that paracetamol has the higher antioxidant activity than aspirin.

  15. A cytochrome c mutant with high electron transfer and antioxidant activities but devoid of apoptogenic effect.

    PubMed Central

    Abdullaev, Ziedulla Kh; Bodrova, Marina E; Chernyak, Boris V; Dolgikh, Dmitry A; Kluck, Ruth M; Pereverzev, Mikhail O; Arseniev, Alexander S; Efremov, Roman G; Kirpichnikov, Mikhail P; Mokhova, Elena N; Newmeyer, Donald D; Roder, Heinrich; Skulachev, Vladimir P

    2002-01-01

    A cytochrome c mutant lacking apoptogenic function but competent in electron transfer and antioxidant activities has been constructed. To this end, mutant species of horse and yeast cytochromes c with substitutions in the N-terminal alpha-helix or position 72 were obtained. It was found that yeast cytochrome c was much less effective than the horse protein in activating respiration of rat liver mitoplasts deficient in endogenous cytochrome c as well as in inhibition of H(2)O(2) production by the initial segment of the respiratory chain of intact rat heart mitochondria. The major role in the difference between the horse and yeast proteins was shown to be played by the amino acid residue in position 4 (glutamate in horse, and lysine in yeast; horse protein numbering). A mutant of the yeast cytochrome c containing K4E and some other "horse" modifications in the N-terminal alpha-helix, proved to be (i) much more active in electron transfer and antioxidant activity than the wild-type yeast cytochrome c and (ii), like the yeast cytochrome c, inactive in caspase stimulation, even if added in 400-fold excess compared with the horse protein. Thus this mutant seems to be a good candidate for knock-in studies of the role of cytochrome c-mediated apoptosis, in contrast with the horse K72R, K72G, K72L and K72A mutant cytochromes that at low concentrations were less active in apoptosis than the wild-type, but were quite active when the concentrations were increased by a factor of 2-12. PMID:11879204

  16. Features of the electronic structure of the active center of an HbS molecule

    NASA Astrophysics Data System (ADS)

    Novoselov, D. Yu.; Korotin, Dm. M.; Anisimov, V. I.

    2016-01-01

    Features of the electronic structure of the nonprotein part of the mutant form of the human hemoglobin molecule, HbS, are studied along with the magnetic state of the iron ion that is the "nucleus" of the active center of the molecule. It is found that the mutant form of the HbS molecule differs from a normal hemoglobin molecule by the distortion of the local environment of the iron ion, which changes the energy level splitting by a crystal field. As a result of ab initio calculations, the magnetic transition in the iron atom from the high-spin state to the low-spin state upon the addition of molecular oxygen to hemoglobin molecule is reproduced. It is established for the first time that a change in the crystal and electronic structure of the active center as a result of a mutation can lead to a substantial change in the energy of the bond between the active center of the hemoglobin molecule and an oxygen molecule.

  17. Cannabinoid-Induced Changes in the Activity of Electron Transport Chain Complexes of Brain Mitochondria.

    PubMed

    Singh, Namrata; Hroudová, Jana; Fišar, Zdeněk

    2015-08-01

    The aim of this study was to investigate changes in the activity of individual mitochondrial respiratory chain complexes (I, II/III, IV) and citrate synthase induced by pharmacologically different cannabinoids. In vitro effects of selected cannabinoids on mitochondrial enzymes were measured in crude mitochondrial fraction isolated from pig brain. Both cannabinoid receptor agonists, Δ(9)-tetrahydrocannabinol, anandamide, and R-(+)-WIN55,212-2, and antagonist/inverse agonists of cannabinoid receptors, AM251, and cannabidiol were examined in pig brain mitochondria. Different effects of these cannabinoids on mitochondrial respiratory chain complexes and citrate synthase were found. Citrate synthase activity was decreased only by Δ(9)-tetrahydrocannabinol and AM251. Significant increase in the complex I activity was induced by anandamide. At micromolar concentration, all the tested cannabinoids inhibited the activity of electron transport chain complexes II/III and IV. Stimulatory effect of anandamide on activity of complex I may participate on distinct physiological effects of endocannabinoids compared to phytocannabinoids or synthetic cannabinoids. Common inhibitory effect of cannabinoids on activity of complex II/III and IV confirmed a non-receptor-mediated mechanism of cannabinoid action on individual components of system of oxidative phosphorylation.

  18. 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++.

  19. Approximate total Fe content determined by Mössbauer spectrometry: Application to determine the correlation between gamma-ray-emitter activities and total content of Fe phases in soils of the Province of Buenos Aires, Argentina.

    PubMed

    Montes, M L; Rivas, P C; Taylor, M A; Mercader, R C

    2016-10-01

    Pearson correlation coefficients between (40)K, (226)Ra and (232)Th activities and the total Fe phase fractions yielded by Mössbauer spectroscopy have been calculated for soils of the Province of Buenos Aires, Argentina. Total fractions of Fe phases have been obtained from the relative fractions reported in previous works weighted by the Fe soil content and the recoilless-fraction of each Fe phase. An approximate method based on the relationship between the Mössbauer spectral absorption area (obtained from the (57)Fe Mössbauer data) and the total Fe concentration (determined by colorimetric methods, after microwave assisted acid digestion of soil samples) has been used for the first time to determine the Fe concentration in soils with an accuracy of 15%. Protocol to extend the method for unknown samples is also discussed. The determined new coefficients differ from those reported previously. A significant and positive correlation between the total fraction of Fe(2+) and the (40)K activity values has been obtained. This result validates the hypothesis put forward in a previous work, i.e., that illite captures the (40)K existing in the soil. In addition, with the new approximation, the Pearson correlation coefficients for the other natural radionuclides give values that indicate that the methodology reported here is appropriate to study the correlations between the activity values with the total fractions of Fe phases.

  20. Development of a new electronic personal neutron dosemeter using a CMOS active pixel sensor.

    PubMed

    Trocmé, M; Higueret, S; Husson, D; Nourreddine, A; Lê, T D

    2007-01-01

    A CMOS active pixel sensor, originally designed for the tracking of minimum ionising charged particles in high-energy physics, has been recently used for the detection of fast neutrons. Data were taken at the IRSN Cadarache facility with a (241)Am-Be ISO source and a polyethylene radiator. A high-intrinsic efficiency (1.2 x 10(-3)) has been obtained. It is in good agreement with both calculations and a MCNPX Monte Carlo simulation. This experiment paves the way for a fully electronic personal neutron dosemeter.

  1. Electron Thermal Transport Barrier and Magnetohydrodynamic Activity Observed in Tokamak Plasmas with Negative Central Shear

    SciTech Connect

    de Baar, M.R.; Hogeweij, G.M.; Lopes Cardozo, N.J.; Oomens, A.A.; Schueller, F.C.

    1997-06-01

    In the Rijnhuizen Tokamak Project, plasmas with steady-state negative central shear (NCS) are made with off-axis electron cyclotron heating. Shifting the power deposition by 2mm results in a sharp transition of confinement. The good confinement branch features a transport barrier at the off-axis minimum of the safety factor (q) , where q{le}3, and two magnetohydrodynamic (MHD) instabilities, where one is localized at the off-axis minimum of q and one covers the entire NCS region. The low confinement branch has q{gt}3 everywhere, no transport barrier, and no MHD activity. {copyright} {ital 1997} {ital The American Physical Society}

  2. Electronic assessment of disease activity and functioning in patients with axial spondyloarthritis: challenges and unmet needs.

    PubMed

    Kiltz, Uta; Boonen, Annelies; Braun, Juergen; Richter, Jutta G

    2016-01-01

    The dynamic clinical course of rheumatic conditions indicates a need for regular collection of information on health status to monitor disease activity and functional status. Patient-reported outcomes measures (PROMs) are playing a key role in the evaluation of symptoms and functioning and health, and are crucial in the initiation of treatment in those patients. In recent years, electronic assessments of PROMs (so called ePROMs) have been introduced. This report summarises some of the rationale, opportunities, and results using ePROMs in patients with spondyloarthritis (SpA).

  3. 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.)

  4. Activity-dependent synaptic plasticity of a chalcogenide electronic synapse for neuromorphic systems.

    PubMed

    Li, Yi; Zhong, Yingpeng; Zhang, Jinjian; Xu, Lei; Wang, Qing; Sun, Huajun; Tong, Hao; Cheng, Xiaoming; Miao, Xiangshui

    2014-05-09

    Nanoscale inorganic electronic synapses or synaptic devices, which are capable of emulating the functions of biological synapses of brain neuronal systems, are regarded as the basic building blocks for beyond-Von Neumann computing architecture, combining information storage and processing. Here, we demonstrate a Ag/AgInSbTe/Ag structure for chalcogenide memristor-based electronic synapses. The memristive characteristics with reproducible gradual resistance tuning are utilised to mimic the activity-dependent synaptic plasticity that serves as the basis of memory and learning. Bidirectional long-term Hebbian plasticity modulation is implemented by the coactivity of pre- and postsynaptic spikes, and the sign and degree are affected by assorted factors including the temporal difference, spike rate and voltage. Moreover, synaptic saturation is observed to be an adjustment of Hebbian rules to stabilise the growth of synaptic weights. Our results may contribute to the development of highly functional plastic electronic synapses and the further construction of next-generation parallel neuromorphic computing architecture.

  5. 9-fluorenemethanol: an internal electron donor to fine tune olefin polymerization activity.

    PubMed

    Gnanakumar, Edwin S; Rao Chokkapu, Eswara; Kunjir, Shrikant; Ajithkumar, T G; Rajamohanan, P R; Chakraborty, Debashis; Gopinath, Chinnakonda S

    2014-06-28

    A new MgCl2 based molecular adduct has been synthesized with 9-fluorenemethanol (9FM) as a novel internal electron donor (IED), along with ethanol (EtOH) (MgCl2·n9FM·xEtOH). The above molecular adduct has been subjected to a variety of structural, spectroscopic and morphological characterization techniques. The results of the solid state (13)C CPMAS NMR technique suggests the coordination of 9FM to MgCl2. Observation of a low angle diffraction peak at 2θ = 5.7° (d = 15.5 Å) underscores the coordination of 9FM along the z-axis, and ethanol in the molecular adduct. Active Ziegler-Natta catalysts were prepared by two different synthesis methods; the conventional method to obtain a high surface area active catalyst, and other one with 9FM as an integral part of the active catalyst in order to study the influence of 9FM as an IED over the active sites. The active catalysts were also characterized thoroughly with different analytical tools. The XRD results show (003) facets of δ-MgCl2 (α-MgCl2) for the conventional (non-conventional) titanated catalyst. Results of the ethylene polymerization activity study reveals that the conventionally prepared highly porous active catalyst shows 1.7-2.5 times higher activity than the non-conventional prepared catalyst; however, the latter shows a low molecular weight distribution and confirms the role of the Lewis base as an IED.

  6. Spectral power time-courses of human sleep EEG reveal a striking discontinuity at approximately 18 Hz marking the division between NREM-specific and wake/REM-specific fast frequency activity.

    PubMed

    Merica, Helli; Fortune, Ronald D

    2005-07-01

    Spectral power time-courses over the ultradian cycle of the sleep electroencephalogram (EEG) provide a useful window for exploring the temporal correlation between cortical EEG and sub-cortical neuronal activities. Precision in the measurement of these time-courses is thus important, but it is hampered by lacunae in the definition of the frequency band limits that are in the main based on wake EEG conventions. A frequently seen discordance between the shape of the beta power time-course across the ultradian cycle and that reported for the sequential mean firing rate of brainstem-thalamic activating neurons invites a closer examination of these band limits, especially since the sleep EEG literature indicates in several studies an intriguing non-uniformity of time-course comportment across the traditional beta band frequencies. We ascribe this tentatively to the sharp reversal of slope we have seen at approximately 18 Hz in our data and that of others. Here, therefore, using data for the first four ultradian cycles from 18 healthy subjects, we apply several criteria based on changes in time-course comportment in order to examine this non-uniformity as we move in 1 Hz bins through the frequency range 14-30 Hz. The results confirm and describe in detail the striking discontinuity of shape at around 18 Hz, with only the upper range (18-30 Hz) displaying a time-course similar to that of the firing-rate changes measured in brainstem activating neurons and acknowledged to engender states of brain activation. Fast frequencies in the lower range (15-18 Hz), on the other hand, are shown to be specific to non-rapid-eye-movement sleep. Splitting the beta band at approximately 18 Hz therefore permits a significant improvement in EEG measurement and a more precise correlation with cellular activity.

  7. Optimization of nuclear-pumped laser active media by electron beam

    SciTech Connect

    Tarasenko, V.F.; Fedenev, A.V.

    1996-05-01

    In present report there are assumed the results of nuclear pumped laser (NPL) active media experimental studying with electron beam excitation and the analysis is made for emission characteristics and kinetic processes of more perspective lasers, which are operating at low pumping power close to NPL excitation conditions. Basic attention is paying to experimental data, obtained for e-beam pumped low-threshold active media, which have allowed to accelerate the understanding of the inversion population creation processes in NPL and which have predetermined new future experiments with NPL. It has been shown that in spit of same differences in plasma creation processes for e-beam pumping and fission fragment excitation, operating level and inversion population creation processes in nonequilibrium recombinant plasma are similar for both types of excitation at compatible pumping power and pulse duration. {copyright} {ital 1996 American Institute of Physics.}

  8. Bioresorbable Silicon Electronics for Transient Spatio-temporal Mapping of Electrical Activity from the Cerebral Cortex

    PubMed Central

    Hwang, Suk-Won; Kim, Bong Hoon; Juul, Halvor; Kim, Nam Heon; Won, Sang Min; Chiang, Ken; Trumpis, Michael; Richardson, Andrew G.; Cheng, Huanyu; Fang, Hui; Thomson, Marissa; Bink, Hank; Talos, Delia; Seo, Kyung Jin; Lee, Hee Nam; Kang, Seung-Kyun; Kim, Jae-Hwan; Lee, Jung Yup; Huang, Younggang; Jensen, Frances E.; Dichter, Marc A.; Lucas, Timothy H.; Viventi, Jonathan; Litt, Brian; Rogers, John A.

    2016-01-01

    Bioresorbable silicon electronics technology offers unprecedented opportunities to deploy advanced implantable monitoring systems that eliminate risks, cost and discomfort associated with surgical extraction. Applications include post-operative monitoring and transient physiologic recording after percutaneous or minimally invasive placement of vascular, cardiac, orthopedic, neural or other devices. We present an embodiment of these materials in both passive and actively addressed arrays of bioresorbable silicon electrodes with multiplexing capabilities, that record in vivo electrophysiological signals from the cortical surface and the subgaleal space. The devices detect normal physiologic and epileptiform activity, both in acute and chronic recordings. Comparative studies show sensor performance comparable to standard clinical systems and reduced tissue reactivity relative to conventional clinical electrocorticography (ECoG) electrodes. This technology offers general applicability in neural interfaces, with additional potential utility in treatment of disorders where transient monitoring and modulation of physiologic function, implant integrity and tissue recovery or regeneration are required. PMID:27088236

  9. Inequivalent electron densities derived from an approximate correlated ground-state wave function using the Hiller-Sucher-Feinberg identity: Comparisons with quantum Monte Carlo densities for He and Ne atoms

    NASA Astrophysics Data System (ADS)

    Amovilli, Claudio; March, Norman H.

    The Hiller-Sucher-Feinberg (HSF) identity is combined with the three-parameter correlated wave function of Chandrasekhar in order to generate an alternative electron density ρ(r) for the He atom. This and the conventional "local" operator form of ρ(r) are then compared with a diffusion quantum Monte Carlo density. An exact limiting relation is also presented, via HSF identity, between the one-particle density matrix and the pair density in a many-electron atom, which transcends its Hartree-Fock counterpart and has no N-representability difficulties. For the Ne atom, the accuracy of the semiempirical correlated electron density recently obtained by Cordero et al. (Phys. Rev. A 2007, 75, 052502) using fine-tuning of Hartree-Fock theory was assessed by appealing to the ground-state density from diffusion quantum Monte Carlo. The high accuracy of the Cordero et al. density was thereby confirmed. A HSF calculation on neon, with a correlated many-body wave function as starting point, is a worthwhile future aim.

  10. Electronic bypass of spinal lesions: activation of lower motor neurons directly driven by cortical neural signals

    PubMed Central

    2014-01-01

    Background Lower motor neurons in the spinal cord lose supraspinal inputs after complete spinal cord injury, leading to a loss of volitional control below the injury site. Extensive locomotor training with spinal cord stimulation can restore locomotion function after spinal cord injury in humans and animals. However, this locomotion is non-voluntary, meaning that subjects cannot control stimulation via their natural “intent”. A recent study demonstrated an advanced system that triggers a stimulator using forelimb stepping electromyographic patterns to restore quadrupedal walking in rats with spinal cord transection. However, this indirect source of “intent” may mean that other non-stepping forelimb activities may false-trigger the spinal stimulator and thus produce unwanted hindlimb movements. Methods We hypothesized that there are distinguishable neural activities in the primary motor cortex during treadmill walking, even after low-thoracic spinal transection in adult guinea pigs. We developed an electronic spinal bridge, called “Motolink”, which detects these neural patterns and triggers a “spinal” stimulator for hindlimb movement. This hardware can be head-mounted or carried in a backpack. Neural data were processed in real-time and transmitted to a computer for analysis by an embedded processor. Off-line neural spike analysis was conducted to calculate and preset the spike threshold for “Motolink” hardware. Results We identified correlated activities of primary motor cortex neurons during treadmill walking of guinea pigs with spinal cord transection. These neural activities were used to predict the kinematic states of the animals. The appropriate selection of spike threshold value enabled the “Motolink” system to detect the neural “intent” of walking, which triggered electrical stimulation of the spinal cord and induced stepping-like hindlimb movements. Conclusion We present a direct cortical “intent”-driven electronic spinal

  11. Effect of Electronic Messaging on Physical Activity Participation among Older Adults

    PubMed Central

    Antoine Parker, Chantrell; Ellis, Rebecca

    2016-01-01

    The purpose of this study was to determine if electronic messaging would increase min of aerobic physical activity (PA) among older adults. Participants were active older adults (n = 28; M age = 60 years, SD = 5.99, and range = 51–74 years). Using an incomplete within-subjects crossover design, participants were randomly assigned to begin the 4-week study receiving the treatment condition (a morning and evening text message) or the control condition (an evening text message). Participants self-reported min of completed aerobic PA by cell phone text. The 1-way within-subjects ANOVA showed significant group differences (p < 0.05). Specifically, when participants were in the treatment condition, they reported significantly greater average weekly min of aerobic PA (M = 96.88 min, SD = 62.9) compared to when they completed the control condition (M = 71.68 min, SD = 40.98). Electronic messaging delivered via cell phones was effective at increasing min of aerobic PA among older adults. PMID:27293891

  12. Canine babesiosis and tick activity monitored using companion animal electronic health records in the UK

    PubMed Central

    Sánchez-Vizcaíno, F.; Wardeh, M.; Heayns, B.; Singleton, D. A.; Tulloch, J. S. P.; McGinley, L.; Newman, J.; Noble, P. J.; Day, M. J.; Jones, P. H.; Radford, A. D.

    2016-01-01

    Recent publications highlighting autochthonous Babesia canis infection in dogs from Essex that have not travelled outside the UK are a powerful reminder of the potential for pathogen emergence in new populations. Here the authors use electronic health data collected from two diagnostic laboratories and a network of 392 veterinary premises to describe canine Babesia cases and levels of Babesia concern from January 2015 to March 2016, and the activity of ticks during December 2015–March 2016. In most areas of the UK, Babesia diagnosis in this population was rare and sporadic. In addition, there was a clear focus of Babesia cases in the affected area in Essex. Until February 2016, analysis of health records indicated only sporadic interest in Babesia largely in animals coming from overseas. Following media coverage in March 2016, there was a spike in owner concern that was geographically dispersed beyond the at-risk area. Tick activity (identified as ticks being removed from animals in veterinary consultations) was consistent but low during the period preceding the infections (<5 ticks/10,000 consultations), but increased in March. This highlights the use of electronic health data to describe rapidly evolving risk and concern that follows the emergence of a pathogen. PMID:27484328

  13. Electron beam/γ-ray irradiation synthesis of gold nanoparticles and investigation of antioxidant activity

    NASA Astrophysics Data System (ADS)

    Duy Nguyen, Ngoc; Phu Dang, Van; Le, Anh Quoc; Hien Nguyen, Quoc

    2014-12-01

    Colloidal solutions of 1 mM gold nanoparticles (AuNPs) were synthesized by γ-ray Co-60 and electron beam irradiation using 1% water soluble chitosan (WSC) with different molecular weight (Mw) as stabilizer. The AuNPs size measured from TEM images was of 7.1 and 15.1 nm for electron beam and γ-ray Co-60, respectively. The AuNPs sizes of 9.8, 15.1 and 22.4 nm stabilized by different WSC Mw of 155 × 103, 78 × 103 and 29 × 103 g mol-1, respectively, were also synthesized by γ-ray Co-60 irradiation. Antioxidant activity of AuNPs with different size from 7.1 to 20.0 nm was investigated using free radical 2,2‧-azino-bis (3-ethylbenzothiazoline-6-sulphonic acid) (ABTS•+). Results indicated that the smaller size of AuNPs exhibited higher antioxidant activity. In particular, the antioxidant efficiency was of nearly 100, 75, 65, 52 and 30% for 7.1, 9.8, 15.1, 20.0 nm AuNPs and WSC 0.1%, respectively, at the same reaction time of 270 min. Thus, due to the compatibility of WSC and the unique property of AuNPs, the pure colloidal AuNPs/WSC solutions synthesized by irradiation method can be potentially applied in biomedicine, cosmetics and in other fields as well.

  14. Emission of Thermally Activated Electrons from Rare Gas Clusters Irradiated with Intense VUV Light Pulses from a Free Electron Laser

    SciTech Connect

    Laarmann, T.; Rusek, M.; Schulz, J.; Castro, A.R.B. de; Guertler, P.; Laasch, W.; Moeller, T.

    2005-08-05

    The ionization dynamics of Ar and Xe clusters irradiated with intense vacuum ultraviolet light from a free-electron laser is investigated using photoelectron spectroscopy. Clusters comprising between 70 and 900 atoms were irradiated with femtosecond pulses at 95 nm wavelength ({approx}13 eV photon energy) and a peak intensity of {approx}4x10{sup 12} W/cm{sup 2}. A broad thermal distribution of emitted electrons from clusters with a maximum kinetic energy up to 30-40 eV is observed. The observation of relatively low-energy photoelectrons is in good agreement with calculations using a time-dependent Thomas-Fermi model and gives experimental evidence of an outer ionization process of the clusters, due to delayed thermoelectronic emission.

  15. Measurements, modelling and electron cyclotron heating modification of Alfven eigenmode activity in DIII-D

    SciTech Connect

    Van Zeeland, Michael; Heidbrink, W.; Nazikian, Raffi; Austin, M. E.; Cheng, C Z; Chu, M. S.; Gorelenkov, Nikolai; Holcomb, C T; Hyatt, A. W.; Kramer, G.; Lohr, J.T.; Mckee, G. R.; Petty, C C.; Prater, R.; Solomon, W. M.; Spong, Donald A

    2009-01-01

    Neutral beam injection into reversed magnetic shear DIII-D plasmas produces a variety of Alfvenic activity including toroidicity and ellipticity induced Alfven eigenmodes (TAE/EAE, respectively) and reversed shear Alfven eigenmodes (RSAE) as well as their spatial coupling. These modes are studied during the discharge current ramp phase when incomplete current penetration results in a high central safety factor and strong drive due to multiple higher order resonances. It is found that ideal MHD modelling of eigenmode spectral evolution, coupling and structure are in excellent agreement with experimental measurements. It is also found that higher radial envelope harmonic RSAEs are clearly observed and agree with modelling. Some discrepancies with modelling such as that due to up/down eigenmode asymmetries are also pointed out. Concomitant with the Alfvenic activity, fast ion (FIDA) spectroscopy shows large reductions in the central fast ion profile, the degree of which depends on the Alfven eigenmode amplitude. Interestingly, localized electron cyclotron heating (ECH) near the mode location stabilizes RSAE activity and results in significantly improved fast ion confinement relative to discharges with ECH deposition on axis. In these discharges, RSAE activity is suppressed when ECH is deposited near the radius of the shear reversal point and enhanced with deposition near the axis. The sensitivity of this effect to deposition power and current drive phasing as well as ECH modulation are presented.

  16. Electron Spin Resonance (ESR) detection of active oxygen species and organic phases in Martian soils

    NASA Technical Reports Server (NTRS)

    Tsay, Fun-Dow; Kim, Soon Sam; Liang, Ranty H.

    1989-01-01

    The presence of active oxygen species (O(-), O2(-), O3(-)) and other strong oxidants (Fe2O3 and Fe3O4) was invoked in interpretations of the Viking biological experiments and a model was also suggested for Martian surface chemistry. The non-biological interpretations of the biological results gain futher support as no organic compounds were detected in the Viking pyrolysis-gas chromatography mass spectrometer (GCSM) experiments at concentrations as low as 10 ppb. Electron spin resonance (ESR) measures the absorption of microwaves by a paramagnetic and/or ferromagnetic center in the presence of an external field. In many instances, ESR has the advantage of detailed submicroscopic identification of the transient species and/or unstable reaction intermediates in their environments. Since the higly active oxygen species (O(-), O2(-), O3(-), and R-O-O(-)) are all paramagnetic in nature, they can be readily detected in native form by the ESR method. Active oxygen species likely to occur in the Martian surface samples were detected by ESR in UV-irradiated samples containing MgO. A miniaturized ESR spectrometer system can be developed for the Mars Rover Sample Return Mission. The instrument can perform the following in situ Martian samples analyses: detection of active oxygen species; characterization of Martian surface chemistry and photooxidation processes; and searching for organic compounds in the form of free radicals preserved in subsoils, and detection of microfossils with Martian carbonate sediments.

  17. EUV-driven ionospheres and electron transport on extrasolar giant planets orbiting active stars

    NASA Astrophysics Data System (ADS)

    Chadney, J. M.; Galand, M.; Koskinen, T. T.; Miller, S.; Sanz-Forcada, J.; Unruh, Y. C.; Yelle, R. V.

    2016-03-01

    The composition and structure of the upper atmospheres of extrasolar giant planets (EGPs) are affected by the high-energy spectrum of their host stars from soft X-rays to the extreme ultraviolet (EUV). This emission depends on the activity level of the star, which is primarily determined by its age. In this study, we focus upon EGPs orbiting K- and M-dwarf stars of different ages - ɛ Eridani, AD Leonis, AU Microscopii - and the Sun. X-ray and EUV (XUV) spectra for these stars are constructed using a coronal model. These spectra are used to drive both a thermospheric model and an ionospheric model, providing densities of neutral and ion species. Ionisation - as a result of stellar radiation deposition - is included through photo-ionisation and electron-impact processes. The former is calculated by solving the Lambert-Beer law, while the latter is calculated from a supra-thermal electron transport model. We find that EGP ionospheres at all orbital distances considered (0.1-1 AU) and around all stars selected are dominated by the long-lived H+ ion. In addition, planets with upper atmospheres where H2 is not substantially dissociated (at large orbital distances) have a layer in which H3+ is the major ion at the base of the ionosphere. For fast-rotating planets, densities of short-lived H3+ undergo significant diurnal variations, with the maximum value being driven by the stellar X-ray flux. In contrast, densities of longer-lived H+ show very little day/night variability and the magnitude is driven by the level of stellar EUV flux. The H3+ peak in EGPs with upper atmospheres where H2 is dissociated (orbiting close to their star) under strong stellar illumination is pushed to altitudes below the homopause, where this ion is likely to be destroyed through reactions with heavy species (e.g. hydrocarbons, water). The inclusion of secondary ionisation processes produces significantly enhanced ion and electron densities at altitudes below the main EUV ionisation peak, as

  18. The effect of variable electronic transition moment on the eels intensity distribution within a vibrational progression : use of the r-centroid approximation to analyze results for the CO B-X and O{sub 2}B'-X transitions.

    SciTech Connect

    Kimura, M.; Dillon, M. A.; Buenker, R. J.; Hirsch, G.; Li, Y.; Chantranupong, L.; Environmental Research; Yamaguchi Univ.; Bergische Univ.

    1996-09-01

    The CO B-X and O2 B'-X transitions are analyzed with the help of ab initio MRD-CI calculations. In both cases a violation of a well-known rule in electron energy loss spectra (EELS) is observed, namely that the intensity distribution of vibrational bands is normally independent of both the scattering angle and the incident electron energy. In both cases strongly avoided crossings are shown to be responsible for the unusual appearance of the EELS. The analysis is simplified by making use of the R-centroid approximation, which was originally developed to organize and systematize optical absorption and emission data. It is concluded that a breakdown of the intensity distribution invariance in EELS should occur for a wide class of transitions in which avoided crossings lead to rapid variations in the electronic transition moment as a function of internuclear separation.

  19. 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.

  20. 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.

  1. 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.

  2. Lighting-induced Electron Precipitation (LEP) Events versus Geomagnetic Activity: A Probe Tool to Re-Evaluate the Electron Radiation Belt Loss Mechanisms (P16)

    NASA Astrophysics Data System (ADS)

    Fernandez, J. H.; Raulin, J.-P.; Correia, E.; Brum, C. G. M.

    2006-11-01

    We present the first results of an incipient attempt to re-model the Van Allen electron radiation belts equilibrium mechanisms. During the 23rd cycle solar minimum period (1995-1997) the Lightning- induced Electron Precipitation (LEP) events (electron precipitation from the geo-space to the upper Earth atmosphere) occurrence at the Antarctica Peninsula region was collected and studied. With statistical techniques we have reproduced the pattern of the events incidence during that period. The year 1998 was also analyzed and two well-defined geomagnetic storms (01-07 May and 26-31 Aug) were studied in association with the Trimpi events data. We have confirmed the narrow relationship between events occurrence rate and geomagnetic activity. The next step, in order to carry on the model, will be the modeling of the solar maximum LEP occurrence and to compute these results in the present radiation belts population models.

  3. 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.

  4. Electronics drivers for high voltage dielectric electro active polymer (DEAP) applications

    NASA Astrophysics Data System (ADS)

    Zhang, Zhe; Andersen, Michael A. E.

    2015-04-01

    Dielectric electro active polymer (DEAP) can be used in actuation, sensing and energy harvesting applications, but driving the DEAP based actuators and generators has three main challenges from a power electronics standpoint, i.e. high voltage (around 2.5 kV), nonlinearity, and capacitive behavior. In this paper, electronics divers for heating valves, loud speakers, incremental motors, and energy harvesting are reviewed, studied and developed in accordance with their corresponding specifications. Due to the simplicity and low power capacity (below 10W), the reversible Fly-back converters with both magnetic and piezoelectric transformers are employed for the heating valve and incremental motor application, where only ON/OFF regulation is adopted for energy saving; as for DEAP based energy harvesting, the noisolated Buck/Boost converter is used, due to the system high power capacity (above 100W), but the voltage balancing across the series-connected high voltage IGBTs is a critical issue and accordingly a novel gate driver circuitry is proposed and equipped; due to the requirements of the audio products, such as low distortion and noise, the multi-level Buck converter based Class-D amplifier, because of its high control linearity, is implemented for the loud speaker applications. A synthesis among those converter topologies and control techniques is given; therefore, for those DEAP based applications, their diversity and similarity of electronics drivers, as well as the key technologies employed are analyzed. Therefore a whole picture of how to choose the proper topologies can be revealed. Finally, the design guidelines in order to achieve high efficiency and reliability are discussed.

  5. A novel position and time sensing active pixel sensor with field-assisted electron collection for charged particle tracking and electron microscopy

    NASA Astrophysics Data System (ADS)

    De Geronimo, G.; Deptuch, G.; Dragone, A.; Radeka, V.; Rehak, P.; Castoldi, A.; Fazzi, A.; Gatti, E.; Guazzoni, C.; Rijssenbeek, M.; Dulinski, W.; Besson, A.; Deveaux, M.; Winter, M.

    2006-11-01

    A new type of active pixel sensors (APSs) to track charged particles for particle physics experiments or to count number of electrons that cross any pixel at the focal plane of electron microscopes is described. The electric field of desirable shape is created inside the active volume of the pixel introducing the drift component in the movement of the signal electrons towards charge collecting electrodes. The electric field results from the flow of ˜100 mA/cm 2 hole currents within individual pixels of the sensor. The proposed sensor is produced using a standard industrially available complementary metal oxide silicon (CMOS) process. There are two main advantages of the proposed detectors when compared to the present (February 2005) state-of-the-art, i.e. field-free APS sensors. The first advantage of a field-assisted transport mechanism is the reduction of the charge collection time and of the sharing of the signal electrons between adjacent pixels by diffusion. The second advantage is the freedom to use both kinds of MOS transistors within each pixel of the sensor. Thus, the full functional power of CMOS circuits can be embedded in situ. As an example, 16-bit scalers will be implemented in each pixel of the sensor for electron microscopy. The reduced collection time combined with the state-of-the-art electronics within each pixel provides the most complete information about the position and the timing of incident charged particles for particle physics experiments. Position resolution of new sensors was computationally simulated to be a few microns, that is, the same as the resolution of standard APSs. Moreover, the active depth of the sensor and the associate electronics is less than about 20 μm and a thinned down sensor together with its beryllium backing can have a total thickness of less than 0.1% of one radiation length. The reduction of the thickness of the detector reduces the amount of multiple scattering within the detector. The determination of the

  6. Active vacuum brazing of CNT films to metal substrates for superior electron field emission performance

    NASA Astrophysics Data System (ADS)

    Longtin, Rémi; Sanchez-Valencia, Juan Ramon; Shorubalko, Ivan; Furrer, Roman; Hack, Erwin; Elsener, Hansrudolf; Gröning, Oliver; Greenwood, Paul; Rupesinghe, Nalin; Teo, Kenneth; Leinenbach, Christian; Gröning, Pierangelo

    2015-02-01

    The joining of macroscopic films of vertically aligned multiwalled carbon nanotubes (CNTs) to titanium substrates is demonstrated by active vacuum brazing at 820 °C with a Ag-Cu-Ti alloy and at 880 °C with a Cu-Sn-Ti-Zr alloy. The brazing methodology was elaborated in order to enable the production of highly electrically and thermally conductive CNT/metal substrate contacts. The interfacial electrical resistances of the joints were measured to be as low as 0.35 Ω. The improved interfacial transport properties in the brazed films lead to superior electron field-emission properties when compared to the as-grown films. An emission current of 150 μA was drawn from the brazed nanotubes at an applied electric field of 0.6 V μm-1. The improvement in electron field-emission is mainly attributed to the reduction of the contact resistance between the nanotubes and the substrate. The joints have high re-melting temperatures up to the solidus temperatures of the alloys; far greater than what is achievable with standard solders, thus expanding the application potential of CNT films to high-current and high-power applications where substantial frictional or resistive heating is expected.

  7. Active vacuum brazing of CNT films to metal substrates for superior electron field emission performance.

    PubMed

    Longtin, Rémi; Ramon Sanchez-Valencia, Juan; Shorubalko, Ivan; Furrer, Roman; Hack, Erwin; Elsener, Hansrudolf; Gröning, Oliver; Greenwood, Paul; Rupesinghe, Nalin; Teo, Kenneth; Leinenbach, Christian; Gröning, Pierangelo

    2015-02-01

    The joining of macroscopic films of vertically aligned multiwalled carbon nanotubes (CNTs) to titanium substrates is demonstrated by active vacuum brazing at 820 °C with a Ag-Cu-Ti alloy and at 880 °C with a Cu-Sn-Ti-Zr alloy. The brazing methodology was elaborated in order to enable the production of highly electrically and thermally conductive CNT/metal substrate contacts. The interfacial electrical resistances of the joints were measured to be as low as 0.35 Ω. The improved interfacial transport properties in the brazed films lead to superior electron field-emission properties when compared to the as-grown films. An emission current of 150 μA was drawn from the brazed nanotubes at an applied electric field of 0.6 V μm(-1). The improvement in electron field-emission is mainly attributed to the reduction of the contact resistance between the nanotubes and the substrate. The joints have high re-melting temperatures up to the solidus temperatures of the alloys; far greater than what is achievable with standard solders, thus expanding the application potential of CNT films to high-current and high-power applications where substantial frictional or resistive heating is expected.

  8. Metabolic transistor strategy for controlling electron transfer chain activity in Escherichia coli.

    PubMed

    Wu, Hui; Tuli, Leepika; Bennett, George N; San, Ka-Yiu

    2015-03-01

    A novel strategy to finely control a large metabolic flux by using a "metabolic transistor" approach was established. In this approach a small change in the level or availability of an essential component for the process is controlled by adding a competitive reaction that affects a precursor or an intermediate in its biosynthetic pathway. The change of the basal level of the essential component, considered as a base current in a transistor, has a large effect on the flux through the major pathway. In this way, the fine-tuning of a large flux can be accomplished. The "metabolic transistor" strategy was applied to control electron transfer chain function by manipulation of the quinone synthesis pathway in Escherichia coli. The achievement of a theoretical yield of lactate production under aerobic conditions via this strategy upon manipulation of the biosynthetic pathway of the key participant, ubiquinone-8 (Q8), in an E. coli strain provides an in vivo, genetically tunable means to control the activity of the electron transfer chain and manipulate the production of reduced products while limiting consumption of oxygen to a defined amount.

  9. Active vacuum brazing of CNT films to metal substrates for superior electron field emission performance

    PubMed Central

    Longtin, Rémi; Ramon Sanchez-Valencia, Juan; Shorubalko, Ivan; Furrer, Roman; Hack, Erwin; Elsener, Hansrudolf; Gröning, Oliver; Greenwood, Paul; Rupesinghe, Nalin; Teo, Kenneth; Leinenbach, Christian; Gröning, Pierangelo

    2015-01-01

    The joining of macroscopic films of vertically aligned multiwalled carbon nanotubes (CNTs) to titanium substrates is demonstrated by active vacuum brazing at 820 °C with a Ag–Cu–Ti alloy and at 880 °C with a Cu–Sn–Ti–Zr alloy. The brazing methodology was elaborated in order to enable the production of highly electrically and thermally conductive CNT/metal substrate contacts. The interfacial electrical resistances of the joints were measured to be as low as 0.35 Ω. The improved interfacial transport properties in the brazed films lead to superior electron field-emission properties when compared to the as-grown films. An emission current of 150 μA was drawn from the brazed nanotubes at an applied electric field of 0.6 V μm−1. The improvement in electron field-emission is mainly attributed to the reduction of the contact resistance between the nanotubes and the substrate. The joints have high re-melting temperatures up to the solidus temperatures of the alloys; far greater than what is achievable with standard solders, thus expanding the application potential of CNT films to high-current and high-power applications where substantial frictional or resistive heating is expected. PMID:27877755

  10. Electronic origins of photocatalytic activity in d0 metal organic frameworks

    PubMed Central

    Nasalevich, Maxim A.; Hendon, Christopher H.; Santaclara, Jara G.; Svane, Katrine; van der Linden, Bart; Veber, Sergey L.; Fedin, Matvey V.; Houtepen, Arjan J.; van der Veen, Monique A.; Kapteijn, Freek; Walsh, Aron; Gascon, Jorge

    2016-01-01

    Metal-organic frameworks (MOFs) containing d0 metals such as NH2-MIL-125(Ti), NH2-UiO-66(Zr) and NH2-UiO-66(Hf) are among the most studied MOFs for photocatalytic applications. Despite structural similarities, we demonstrate that the electronic properties of these MOFs are markedly different. As revealed by quantum chemistry, EPR measurements and transient absorption spectroscopy, the highest occupied and lowest unoccupied orbitals of NH2-MIL-125(Ti) promote a long lived ligand-to-metal charge transfer upon photoexcitation, making this material suitable for photocatalytic applications. In contrast, in case of UiO materials, the d-orbitals of Zr and Hf, are too low in binding energy and thus cannot overlap with the π* orbital of the ligand, making both frontier orbitals localized at the organic linker. This electronic reconfiguration results in short exciton lifetimes and diminishes photocatalytic performance. These results highlight the importance of orbital contributions at the band edges and delineate future directions in the development of photo-active hybrid solids. PMID:27020767

  11. Electronic origins of photocatalytic activity in d0 metal organic frameworks

    NASA Astrophysics Data System (ADS)

    Nasalevich, Maxim A.; Hendon, Christopher H.; Santaclara, Jara G.; Svane, Katrine; van der Linden, Bart; Veber, Sergey L.; Fedin, Matvey V.; Houtepen, Arjan J.; van der Veen, Monique A.; Kapteijn, Freek; Walsh, Aron; Gascon, Jorge

    2016-03-01

    Metal-organic frameworks (MOFs) containing d0 metals such as NH2-MIL-125(Ti), NH2-UiO-66(Zr) and NH2-UiO-66(Hf) are among the most studied MOFs for photocatalytic applications. Despite structural similarities, we demonstrate that the electronic properties of these MOFs are markedly different. As revealed by quantum chemistry, EPR measurements and transient absorption spectroscopy, the highest occupied and lowest unoccupied orbitals of NH2-MIL-125(Ti) promote a long lived ligand-to-metal charge transfer upon photoexcitation, making this material suitable for photocatalytic applications. In contrast, in case of UiO materials, the d-orbitals of Zr and Hf, are too low in binding energy and thus cannot overlap with the π* orbital of the ligand, making both frontier orbitals localized at the organic linker. This electronic reconfiguration results in short exciton lifetimes and diminishes photocatalytic performance. These results highlight the importance of orbital contributions at the band edges and delineate future directions in the development of photo-active hybrid solids.

  12. Tritrichomonas foetus: a scanning electron microscopy study of erythrocyte adhesion associated with hemolytic activity.

    PubMed

    De Carli, Geraldo Attilio; Tasca, Tiana; Pires Borges, Fernanda

    2004-01-01

    The in vitro hemolytic activity of Tritrichomonas foetus was investigated. The parasite was tested against human erythrocytes of groups A, B, AB, and O, and against erythrocytes of nine adult animals of different species (the rabbit, rat, chicken, cat, dog, swine, horse, bovine, and sheep). The results showed that T. foetus strains (ATCC KV1, K, PAL, 5022, RJ, 90) did not present any hemolytic activity against any human erythrocyte group nor against rabbit, rat, chicken, cat, dog and swine erythrocytes. T. foetus strains, however, lysed horse, bovine, and sheep erythrocytes. No hemolysin released by the parasites could be identified. Hemolysis did not occur with trichomonad culture supernatants, with sonicated extracts of T. foetus, nor with killed organisms. Scanning electron microscopy (SEM) showed that human erythrocytes did not adhere to the trophozoites, in contrast horse erythrocytes adhered to the surface of the parasites and were phagocytosed for up to 90 min. The parasites are able to exert their cytopathic effects through: (a) physical contact established between the two cell surfaces, (b) toxins released from parasites into the interaction media, or (c) the association of both mechanisms. Further studies are necessary to clarify the importance of the hemolytic activity in the biology of T. foetus.

  13. Widths and Shifts of Isolated Lines of Neutral and Ionized Atoms Perturbed by Collisions With Electrons and Ions: An Outline of the Semiclassical Perturbation (SCP) Method and of the Approximations Used for the Calculations

    NASA Astrophysics Data System (ADS)

    Sahal-Bréchot, Sylvie; Dimitrijević, Milan; Nessib, Nabil

    2014-06-01

    "Stark broadening" theory and calculations have been extensively developed for about 50 years. The theory can now be considered as mature for many applications, especially for accurate spectroscopic diagnostics and modeling, in astrophysics, laboratory plasma physics and technological plasmas, as well. This requires the knowledge of numerous collisional line profiles. In order to meet these needs, the "SCP" (semiclassical perturbation) method and numerical code were created and developed. The SCP code is now extensively used for the needs of spectroscopic diagnostics and modeling, and the results of the published calculations are displayed in the STARK-B database. The aim of the present paper is to introduce the main approximations leading to the impact of semiclassical perturbation method and to give formulae entering the numerical SCP code, in order to understand the validity conditions of the method and of the results; and also to understand some regularities and systematic trends. This would also allow one to compare the method and its results to those of other methods and codes.

  14. Concepts and techniques: Active electronics and computers in safety-critical accelerator operation

    SciTech Connect

    Frankel, R.S.

    1995-12-31

    The Relativistic Heavy Ion Collider (RHIC) under construction at Brookhaven National Laboratory, requires an extensive Access Control System to protect personnel from Radiation, Oxygen Deficiency and Electrical hazards. In addition, the complicated nature of operation of the Collider as part of a complex of other Accelerators necessitates the use of active electronic measurement circuitry to ensure compliance with established Operational Safety Limits. Solutions were devised which permit the use of modern computer and interconnections technology for Safety-Critical applications, while preserving and enhancing, tried and proven protection methods. In addition a set of Guidelines, regarding required performance for Accelerator Safety Systems and a Handbook of design criteria and rules were developed to assist future system designers and to provide a framework for internal review and regulation.

  15. Modular electron-transport chains from eukaryotic organelles function to support nitrogenase activity

    PubMed Central

    Yang, Jianguo; Xie, Xiaqing; Yang, Mingxuan; Dixon, Ray; Wang, Yi-Ping

    2017-01-01

    A large number of genes are necessary for the biosynthesis and activity of the enzyme nitrogenase to carry out the process of biological nitrogen fixation (BNF), which requires large amounts of ATP and reducing power. The multiplicity of the genes involved, the oxygen sensitivity of nitrogenase, plus the demand for energy and reducing power, are thought to be major obstacles to engineering BNF into cereal crops. Genes required for nitrogen fixation can be considered as three functional modules encoding electron-transport components (ETCs), proteins required for metal cluster biosynthesis, and the “core” nitrogenase apoenzyme, respectively. Among these modules, the ETC is important for the supply of reducing power. In this work, we have used Escherichia coli as a chassis to study the compatibility between molybdenum and the iron-only nitrogenases with ETC modules from target plant organelles, including chloroplasts, root plastids, and mitochondria. We have replaced an ETC module present in diazotrophic bacteria with genes encoding ferredoxin–NADPH oxidoreductases (FNRs) and their cognate ferredoxin counterparts from plant organelles. We observe that the FNR–ferredoxin module from chloroplasts and root plastids can support the activities of both types of nitrogenase. In contrast, an analogous ETC module from mitochondria could not function in electron transfer to nitrogenase. However, this incompatibility could be overcome with hybrid modules comprising mitochondrial NADPH-dependent adrenodoxin oxidoreductase and the Anabaena ferredoxins FdxH or FdxB. We pinpoint endogenous ETCs from plant organelles as power supplies to support nitrogenase for future engineering of diazotrophy in cereal crops. PMID:28193863

  16. 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"…

  17. Observations on the behavior of vitreous ice at approximately 82 and approximately 12 K.

    PubMed

    Wright, Elizabeth R; Iancu, Cristina V; Tivol, William F; Jensen, Grant J

    2006-03-01

    In an attempt to determine why cooling with liquid helium actually proved disadvantageous in our electron cryotomography experiments, further tests were performed to explore the differences in vitreous ice at approximately 82 and approximately 12 K. Electron diffraction patterns showed clearly that the vitreous ice of interest in biological electron cryomicroscopy (i.e., plunge-frozen, buffered protein solutions) does indeed collapse into a higher density phase when irradiated with as few as 2-3 e-/A2 at approximately 12 K. The high density phase spontaneously expanded back to a state resembling the original, low density phase over a period of hours at approximately 82 K. Movements of gold fiducials and changes in the lengths of tunnels drilled through the ice confirmed these phase changes, and also revealed gross changes in the concavity of the ice layer spanning circular holes in the carbon support. Brief warmup-cooldown cycles from approximately 12 to approximately 82 K and back, as would be required by the flip-flop cryorotation stage, did not induce a global phase change, but did allow certain local strains to relax. Several observations including the rates of tunnel collapse and the production of beam footprints suggested that the high density phase flows more readily in response to irradiation. Finally, the patterns of bubbling were different at the two temperatures. It is concluded that the collapse of vitreous ice at approximately 12 K around macromolecules is too rapid to account alone for the problematic loss of contrast seen, which must instead be due to secondary effects such as changes in the mobility of radiolytic fragments and water.

  18. G6PDH activity highlights the operation of the cyclic electron flow around PSI in Physcomitrella patens during salt stress

    PubMed Central

    Gao, Shan; Zheng, Zhenbing; Huan, Li; Wang, Guangce

    2016-01-01

    Photosynthetic performances and glucose-6-phosphate dehydrogenase (G6PDH) activity in Physcomitrella patens changed greatly during salt stress and recovery. In P. patens, the cyclic electron flow around photosystem (PS) I was much more tolerant to high salt stress than PSII. After high salt stress, the PSII activity recovered much more slowly than that of PSI, which was rapidly restored to pretreatment levels even as PSII was almost inactivate. This result suggested that after salt stress the recovery of the cyclic electron flow around PSI was independent of PSII activity. In addition, G6PDH activity and NADPH content increased under high salt stress. When G6PDH activity was inhibited by glucosamine (Glucm, a G6PDH inhibitor), the cyclic electron flow around PSI and the NADPH content decreased significantly. Additionally, after recovery in liquid medium containing Glucm, the PSI activity was much lower than in liquid medium without Glucm. These results suggested the PSI activity was affected significantly by G6PDH activity and the NADPH content. Based on the above results, we propose that G6PDH in P. patens has a close relationship with the photosynthetic process, possibly providing NADPH for the operation of the cyclic electron flow around PSI during salt stress and promoting the restoration of PSI. PMID:26887288

  19. 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.

  20. 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.

  1. The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface

    PubMed Central

    Yin, Wen-Jin; Wen, Bo; Bandaru, Sateesh; Krack, Matthias; Lau, MW; Liu, Li-Min

    2016-01-01

    CO2 capture and conversion into useful chemical fuel attracts great attention from many different fields. In the reduction process, excess electron is of key importance as it participates in the reaction, thus it is essential to know whether the excess electrons or holes affect the CO2 conversion. Here, the first-principles calculations were carried out to explore the role of excess electron on adsorption and activation of CO2 on rutile (110) surface. The calculated results demonstrate that CO2 can be activated as CO2 anions or CO2 cation when the system contains excess electrons and holes. The electronic structure of the activated CO2 is greatly changed, and the lowest unoccupied molecular orbital of CO2 can be even lower than the conduction band minimum of TiO2, which greatly facilities the CO2 reduction. Meanwhile, the dissociation process of CO2 undergoes an activated CO2− anion in bend configuration rather than the linear, while the long crossing distance of proton transfer greatly hinders the photocatalytic reduction of CO2 on the rutile (110) surface. These results show the importance of the excess electrons on the CO2 reduction process. PMID:26984417

  2. The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface.

    PubMed

    Yin, Wen-Jin; Wen, Bo; Bandaru, Sateesh; Krack, Matthias; Lau, M W; Liu, Li-Min

    2016-03-17

    CO2 capture and conversion into useful chemical fuel attracts great attention from many different fields. In the reduction process, excess electron is of key importance as it participates in the reaction, thus it is essential to know whether the excess electrons or holes affect the CO2 conversion. Here, the first-principles calculations were carried out to explore the role of excess electron on adsorption and activation of CO2 on rutile (110) surface. The calculated results demonstrate that CO2 can be activated as CO2 anions or CO2 cation when the system contains excess electrons and holes. The electronic structure of the activated CO2 is greatly changed, and the lowest unoccupied molecular orbital of CO2 can be even lower than the conduction band minimum of TiO2, which greatly facilities the CO2 reduction. Meanwhile, the dissociation process of CO2 undergoes an activated CO2(-) anion in bend configuration rather than the linear, while the long crossing distance of proton transfer greatly hinders the photocatalytic reduction of CO2 on the rutile (110) surface. These results show the importance of the excess electrons on the CO2 reduction process.

  3. Electron Propagation within Redox-Active Microdomains in Thin Films of Ferrocene-Containing Diblock Copolymers.

    PubMed

    Ghimire, Govinda; Yi, Yi; Derylo, Maksymilian A; Baker, Lane A; Ito, Takashi

    2015-11-10

    This paper reports the electrochemical behavior of redox-active microdomains in thin films of ferrocene-containing diblock copolymers, polystyrene-block-poly(2-(acryloyloxy)ethyl ferrocenecarboxylate) (PS-b-PAEFc). PS-b-PAEFc with different PAEFc volume fractions (PS154-b-PAEFc51, PS154-b-PAEFc26, and PS154-b-PAEFc12, where the subscripts represent the polymerization degree of each block; f(PAEFc) = 0.47, 0.30, and 0.17, respectively) was synthesized by sequential atom transfer radical polymerization. PS-b-PAEFc films of controlled thicknesses (20-160 nm) were prepared on gold substrates via spin-coating and characterized by ellipsometry. Microdomains were observed via atomic force microscopy on the surfaces of PS154-b-PAEFc51 and PS154-b-PAEFc26 thin films but not on the surfaces of PS154-b-PAEFc12 thin films. Electrochemical behavior of films was assessed by cyclic voltammetry and chronocoulometry in acetonitrile solution. The redox potential of ferrocene moieties was similar (ca. + 0.29 V vs Fc(+)/Fc) regardless of fPAEFc and film thickness. For PS154-b-PAEFc51 and PS154-b-PAEFc26, thicker films afforded larger faradaic peak currents and exhibited diffusion-controlled voltammograms at faster sweep rates. PS154-b-PAEFc26 produced voltammograms less influenced by solvent-induced swelling than PS154-b-PAEFc51, reflecting the improved morphological stability of PAEFc microdomains by redox-inert PS frameworks. In contrast, PS154-b-PAEFc12 films yielded similar faradaic peak currents regardless of film thickness and exhibited voltammograms indicative of surface-confined species. These observations suggest that PS154-b-PAEFc51 and PS154-b-PAEFc26 films contain continuous PAEFc microdomains extending from the electrode to the surface, in contrast to the PS154-b-PAEFc12 films which contain isolated PAEFc microdomains buried within the PS matrix. Electron propagation took place only through PAEFc microdomains that could electrically communicate with the underlying

  4. Modulation of Active Site Electronic Structure by the Protein Matrix to Control [NiFe] Hydrogenase Reactivity

    SciTech Connect

    Smith, Dayle MA; Raugei, Simone; Squier, Thomas C.

    2014-09-30

    Control of the reactivity of the nickel center of the [NiFe] hydrogenase and other metalloproteins commonly involves outer coordination sphere ligands that act to modify the geometry and physical properties of the active site metal centers. We carried out a combined set of classical molecular dynamics and quantum/classical mechanics calculations to provide quantitative estimates of how dynamic fluctuations of the active site within the protein matrix modulate the electronic structure at the catalytic center. Specifically we focused on the dynamics of the inner and outer coordination spheres of the cysteinate-bound Ni–Fe cluster in the catalytically active Ni-C state. There are correlated movements of the cysteinate ligands and the surrounding hydrogen-bonding network, which modulate the electron affinity at the active site and the proton affinity of a terminal cysteinate. On the basis of these findings, we hypothesize a coupling between protein dynamics and electron and proton transfer reactions critical to dihydrogen production.

  5. Incidence of the muffin-tin approximation on the electronic structure of large clusters calculated by the MS-LSD method: The typical case of C{sub 60}

    SciTech Connect

    Razafinjanahary, H.; Rogemond, F.; Chermette, H.

    1994-08-15

    The MS-LSD method remains a method of interest when rapidity and small computer resources are required; its main drawback is some lack of accuracy, mainly due to the muffin-tin distribution of the potential. In the case of large clusters or molecules, the use of an empty sphere to fill, in part, the large intersphere region can improve greatly the results. Calculations bearing on C{sub 60} has been undertaken to underline this trend, because, on the one hand, the fullerenes exhibit a remarkable possibility to fit a large empty sphere in the center of the cluster and, on the other hand, numerous accurate calculations have already been published, allowing quantitative comparison with results. The author`s calculations suggest that in case of added empty sphere the results compare well with the results of more accurate calculations. The calculated electron affinity for C{sub 60} and C{sub 60}{sup {minus}} are in reasonable agreement with experimental values, but the stability of C{sub 60}{sup 2-} in gas phase is not found. 35 refs., 3 figs., 5 tabs.

  6. 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…

  7. Metallization Process of a Polyimide Surface with Palladium-Free Activation for Electronic Field Applications

    NASA Astrophysics Data System (ADS)

    Li, Libo; Ma, Yue; Xie, Jingchen; Yang, Xiuchun; Wang, Heng; Tian, Haiyan; Mu, Hongjing; Wang, Wentao

    2015-10-01

    A new copper plating bath without Pd activation for electroless deposition on polyimide (PI) film is reported. The characteristics of Cu coatings on the PI via electroless plating and the effects of operating parameters on the coating coverage are discussed. The pre-treatment and plating processes are further optimized based on orthogonal experiment methods, involving variations of multiple process parameters. The electroless copper coating was characterized by scanning electron microscopy and atomic force microscopy, while the composition and crystalline structure are estimated by energy dispersive spectrometer and x-ray diffraction, respectively. These results show that the crystalline copper layer on the PI surface after electroless plating is dense, continuous and uniform. The joint tensile experiment is used to measure the adhesive strength of the coating with palladium-free and palladium activation, and the former is higher. Furthermore, the pre-treatment method proposed in this work without using palladium compounds is considered to be environmentally friendly. In addition, it provides a new concept of electroless Cu plating on the PI, which is generally difficult to plate due to its hydrophobic nature.

  8. Antioxidant activity in hepatopancreas of the shrimp (Pleoticus muelleri) by electron paramagnetic spin resonance spectrometry.

    PubMed

    Díaz, Ana C; Fernández Gimenez, Analía V; Mendiara, Sara N; Fenucci, Jorge L

    2004-05-19

    Free radical scavenging properties of hepatopancreas extracts of Pleoticus muelleri were evaluated by electron paramagnetic spin resonance spectrometry methods (EPR) against the stable 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical. The present study was carried out to characterize different physiological stages of the shrimp under environmental and nutritional stress, evaluating the effect on growth, survival, and functional morphology of the hepatopancreas. Feeding trials were carried out on juveniles (1 g initial weight) held in aquaria. Each diet, with different concentrations of vitamins A and E, was tested in triplicate groups during 25 days. The control groups were fed with fresh squid mantle and with a vitamin-free diet. For all of the diets, the extracts exhibited strong DPPH radical scavenging activity, suggesting that the tissue is a powerful natural antioxidant. Individuals fed with different concentrations of vitamin E showed the strongest effect on the DPPH radicals, reducing the DPPH radicals to 50%, after an incubation period of 3 min. In contrast, the extracts of control animals, fed with squid mantle, had the weakest antioxidant activity (4%). These data indicated that the presence of vitamin E in the diet can provide immediate protection against free radicals.

  9. Practical steady-state temperature prediction of active embedded chips into high density electronic board

    NASA Astrophysics Data System (ADS)

    Monier-Vinard, Eric; Rogie, Brice; Nguyen, Nhat-Minh; Laraqi, Najib; Bissuel, Valentin; Daniel, Olivier

    2016-09-01

    Printed Wiring Board die embedding technology is an innovative packaging alternative to address a very high degree of integration by stacking multiple core layers housing active chips. Nevertheless this increases the thermal management challenges by concentrating heat dissipation at the heart of the substrate and exacerbates the need of adequate cooling. In order to allow the electronic designers to early analyse the limits of the in-layer power dissipation, depending on the chip location inside the board, various analytical thermal modelling approaches were investigated. Therefore the buried active chips can be represented using surface or volumetric heating sources according with the expected accuracy. Moreover the current work describes the comparison of the volumetric heating source analytical model with the state-of-art numerical detailed models of several embedded chips configurations, and debates about the need or not to simulate in full details the embedded chips as well as the surrounding layers and micro-via structures of the substrate. The results highlight that the thermal behaviour predictions of the analytical model are found to be within ±5% of relative error and so demonstrate their relevance to model an embedded chip and its neighbouring heating chips or components. Further this predictive model proves to be in good agreement with an experimental characterization performed on a thermal test vehicle. To summarize, the developed analytical approach promotes several practical solutions to achieve a more efficient design and to early identify the potential issues of board cooling.

  10. Quantification of ionic transport within thermally-activated batteries using electron probe micro-analysis

    NASA Astrophysics Data System (ADS)

    Humplik, Thomas; Stirrup, Emily K.; Grillet, Anne M.; Grant, Richard P.; Allen, Ashley N.; Wesolowski, Daniel E.; Roberts, Christine C.

    2016-07-01

    The transient transport of electrolytes in thermally-activated batteries is studied using electron probe micro-analysis (EPMA), demonstrating the robust capability of EPMA as a useful tool for studying and quantifying mass transport within porous materials, particularly in difficult environments where classical flow measurements are challenging. By tracking the mobility of bromine and potassium ions from the electrolyte stored within the separator into the lithium silicon anode and iron disulfide cathode, we are able to quantify the transport mechanisms and physical properties of the electrodes including permeability and tortuosity. Due to the micron to submicron scale porous structure of the initially dry anode, a fast capillary pressure driven flow is observed into the anode from which we are able to set a lower bound on the permeability of 10-1 mDarcy. The transport into the cathode is diffusion-limited because the cathode originally contained some electrolyte before activation. Using a transient one-dimensional diffusion model, we estimate the tortuosity of the cathode electrode to be 2.8 ± 0.8.

  11. Scanning electron microscopic description of cellular activity and mineral changes in feline odontoclastic resorptive lesions.

    PubMed

    Gauthier, O; Boudigues, S; Pilet, P; Aguado, E; Heymann, D; Daculsi, G

    2001-12-01

    The cellular activity and changes in mineral composition of dental tissues involved in feline odontoclastic resorptive lesions were investigated. Teeth with at least 1 lesion (n = 10) were extracted from 10 different cats that were presented primarily for chronic gingivostomatitis and/or severe periodontal disease. Scanning electron microscopic methods were used to determine the presence of resorptive cells in 8 teeth while 2 teeth were evaluated for pathologic changes in dental mineral composition. Observations were complicated by the presence of organic wear on the dental surfaces, however resorptive cells could be clearly identified in feline odontoclastic resorptive lesions. Resorptive cells had morphologic features indicative of "osteoclast-like" cells or odontoclasts. Resorptive cell activity created a resorption area of darker dentin continuous with physiologic dentin. The darker dentin area seemed poorly mineralized and showed a significantly lower calcium/phosphorous ratio compared with adjacent physiologic denting in 1 tooth. A significantly higher level of magnesium combined with available carbonate ions may have increased the solubility in areas of darker dentin.

  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. Copper indium gallium (di)selenide: Electronic activities of grain boundaries and solar cell fabrication studies

    NASA Astrophysics Data System (ADS)

    Erkan, Mehmet Eray

    This dissertation is composed of three studies related to chalcopyrite solar cells. The first study is on electronic activities of grain boundaries (GBs) in CuInSe2 (CIS). Despite being polycrystalline, chalcopyrite thin film solar cells have reached record power conversion efficiencies. This is against the classical understanding on the effect of GBs in semiconductor materials. Because GBs are expected to be recombination centers and barriers against the carrier flow, reducing the device efficiency. Therefore, a complete understanding on the electronic behavior of chalcopyrite GBs is missing. Moreover, the high efficiency chalcopyrite solar cells are grown with Na impurities which positively affect the performance of the solar cell, so-called sodium effect. Research on chalcopyrite GBs has been coupled with the effect of Na impurities, because Na has been found segregated at the GBs. The study presented in this dissertation was performed on GBs in a Na-free CIS. It is important to study the GBs in a Na-free chalcopyrite to avoid any uncontrolled effects of Na segregation at the GBs, for instance a possible Na-related secondary phase formation which would affect the conclusions drawn on the natural behavior of chalcopyrite GBs. In addition, it is known that Sigma3 GBs in chalcopyrite solar cells are abundant; therefore, it is meaningful to investigate the differences between Sigma3 and non-Sigma3 GBs. For this purpose, Sigma3, close to Sigma3 and Sigma9 GBs in a Bridgman-grown multicrystalline Na-free CIS wafer were identified by electron backscatter diffraction and their electronic properties were investigated by Kelvin probe force microscope and cathodoluminescence in scanning electron microscope. It is shown that the Sigma3 GB is neutral and it does not behave as a recombination center, whereas once the geometry of a GB deviates from the Sigma3 geometry, such as close to Sigma3 and Sigma9 GBs, the GB becomes charged and behaves as a recombination center. This

  14. Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis

    NASA Astrophysics Data System (ADS)

    Miyagi, Haruhide; Madsen, Lars Bojer

    2014-06-01

    The time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method is formulated based on the TD variational principle. The SCF based TD orbitals contributing to the expansion of the wave function are classified into three groups, between which orbital excitations are considered with the RAS scheme. In analogy with the configuration-interaction singles (CIS), singles-and-doubles (CISD), and singles-doubles-and-triples (CISDT) methods in quantum chemistry, the TD-RASSCF-S, -SD, and -SDT methods are introduced as extensions of the TD-RASSCF-doubles (-D) method [Phys. Rev. A 87, 062511 (2013), 10.1103/PhysRevA.87.062511]. Based on an analysis of the numerical cost and test calculations for one-dimensional (1D) models of atomic helium, beryllium, and carbon, it is shown that the TD-RASSCF-S and -D methods are computationally feasible for systems with many electrons and more accurate than the TD Hartree-Fock (TDHF) and TDCIS methods. In addition to the discussion of methodology, an analysis of electron dynamics in the high-order harmonic generation (HHG) process is presented. For the 1D beryllium atom, a state-resolved analysis of the HHG spectrum based on the time-independent HF orbitals shows that while only single-orbital excitations are needed in the region below the cutoff, single- and double-orbital excitations are essential beyond, where accordingly the single-active-electron (SAE) approximation and the TDCIS method break down. On the other hand, the TD-RASSCF-S and -D methods accurately describe the multiorbital excitation processes throughout the entire region of the HHG spectrum. For the 1D carbon atom, our calculations show that multiorbital excitations are essential in the HHG process even below the cutoff. Hence, in this test system a very accurate treatment of electron correlation is required. The TD-RASSCF-S and -D approaches meet this demand, while the SAE approximation and the TDCIS method are inadequate.

  15. 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.

  16. Solar activity variability in the IRI at high latitudes: Comparisons with GPS total electron content

    NASA Astrophysics Data System (ADS)

    Themens, David R.; Jayachandran, P. T.

    2016-04-01

    Total electron content (TEC) measurements from 10 dual-frequency GPS receivers in the Canadian High Arctic Ionospheric Network (CHAIN) are used to evaluate the performance of International Reference Ionosphere (IRI)-2007 within the Canadian sector. Throughout the region, we see systematic underestimation of daytime TEC, particularly at solar maximum, where summer and equinox root-mean-square errors reach as high as 14 total electron content units, 1 TECU = 1016 el m-2 (TECU). It is also shown that the use of a monthly IG index, in place of the IRI's standard IG12 index, leads to an improvement in TEC specification by up to 3 TECU in the polar cap and up to 6 TECU in the subauroral region during periods of short-term, large amplitude changes in solar activity. On diurnal timescales, variability in TEC is found to be underestimated by the IRI, during equinox periods, by up to 40% at subauroral latitudes and up to 70% in the polar cap region. During the winter, diurnal variations are overestimated by up to 40% in the subauroral region and are underestimated within the polar cap by up to 80%. Using collocated ionosonde data, we find IRI bottomside TEC to be within 1 TECU of observation with errors largest during the equinoxes. For the topside we find good agreement during the winter but significant underestimation of topside TEC by the IRI during summer and equinox periods, exceeding 6 TECU at times. By ingesting measured NmF2 into the IRI, we show that the topside thickness parameterization is the source of the bulk of the observed TEC errors.

  17. 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

  18. 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.

  19. Bio-inspired electron-delivering system for reductive activation of dioxygen at metal centres towards artificial flavoenzymes

    PubMed Central

    Roux, Yoann; Ricoux, Rémy; Avenier, Frédéric; Mahy, Jean-Pierre

    2015-01-01

    Development of artificial systems, capable of delivering electrons to metal-based catalysts for the reductive activation of dioxygen, has been proven very difficult for decades, constituting a major scientific lock for the elaboration of environmentally friendly oxidation processes. Here we demonstrate that the incorporation of a flavin mononucleotide (FMN) in a water-soluble polymer, bearing a locally hydrophobic microenvironment, allows the efficient reduction of the FMN by NADH. This supramolecular entity is then capable of catalysing a very fast single-electron reduction of manganese(III) porphyrin by splitting the electron pair issued from NADH. This is fully reminiscent of the activity of natural reductases such as the cytochrome P450 reductases with kinetic parameters, which are three orders of magnitude faster compared with other artificial systems. Finally, we show as a proof of concept that the reduced manganese porphyrin activates dioxygen and catalyses the oxidation of organic substrates in water. PMID:26419885

  20. Effects of passive computer use time and non-computer work time on the performance of electronic activity monitoring.

    PubMed

    Hwang, Yaw-Huei; Chen, Yen-Ting; Yeh, Jao-Yu; Liang, Huey-Wen

    2010-10-01

    This study aimed to examine the effects of passive and non-computer work time on the estimation of computer use times by electronic activity monitoring. A total of 20 subjects with computers were monitored for 3 h. Average relative error for total computer use time estimation was about 4%, given that non-computer work time was 20% of the 3-h monitored period. No significant impact of passive computer use time was found in this study. Non-computer work time of 40% or less is suggested as criteria for the application of electronic activity monitoring to ensure reliability in the physical work loading assessment. Statement of Relevance: This research studied the criteria of non-computer work time for the appropriate use of electronic activity monitoring to ensure reliability in the assessment of physical work loading. It is suggested that it should be set to 40% or less of the 3-h monitoring period.

  1. 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.

  2. [Effect of permeabilization on sulfate reduction activity of Desulfovibrio vulgaris Hildenborough cells in the presence of different electron donors].

    PubMed

    Xu, Hui-Wei; Zhang, Xu; Li, Li-Ming; Zheng, Guang-Jie; Li, Guang-He

    2013-01-01

    The Desulfovibrio vulgaris Hildenborough (DvH) cells permeabilized with ethanol were used as biocatalysts to enhance hydrogenotrophic sulfate conversion. The effect of permeabilization extent of DvH cells on sulfate reduction was studied in the presence of different electron donors. When hydrogen was used as an electron donor, the highest level of sulfate reduction activity attained in cells treated with 10% ethanol (V/V), followed by 15% -ethanol treated cells. Furthermore, sulfate reduction activity markedly decreased when the ethanol concentration exceeded 15%. However, when lactate was used as the electron donor, the optimum ethanol concentration of the permeabilizing reagent was 20%, followed by 15% and 10%. Even when ethanol concentration reached 25%, DvH cells remained their partial activity with lactate. In a word, sulfate reduction activity of DvH cells responded differently in the presence of different donors. This was because the oxidation process of H2 and lactate occurred at different positions in DvH cells, and consequently intracellular electron transport pathway differed. To ensure the integrity of the electron transport chain between the donor and the accepter was a key factor for determining the permeabilization extent and for the application of cell permeabilization technology.

  3. An evaluation of the time for nursing activity in a hospital using a full Electronic Medical Record System (EMR).

    PubMed

    Chung, Eun-Ja; Kim, Hyun-Ja; Park, Kwang-Hee; Song, Young-Ae; Lee, Boek-Nam; Lee, Mi-Jeong; Lee, Jeong-Hee; Lee, Hye-A; Lim, Yeon-Sook; Choi, Eun-Young; Hwang, Hye-Young; Lee, Hyun-Sook

    2006-01-01

    This study was designed to analyze the time for direct and indirect nursing activity to evaluate the workload of nurses using a full Electronic Medical Record (EMR) system on practice. The result is that the mean time for nursing activity per nurse was 499.56 minutes, the mean time for direct nursing activity per nurse was 251.1 minutes (50.3%), and the mean time for indirect nursing activity per nurse was 248.42 minutes(49.7%). The time for direct nursing activity was more than the time for indirect nursing activity. There was a significant difference in the time for nursing activity according to workplace (p < 0.00*), but no difference according to nursing career. Regarding 3 duty-shifts, the time for direct nursing activity was highest in the evening shift and the time for indirect nursing activity was highest in the night shift.

  4. Low-energy electron flux and its reaction to active experimentation of Spacelab

    NASA Technical Reports Server (NTRS)

    Wilhelm, K.

    1981-01-01

    An instrument capable of observing the natural electron flux in the energy range from 0.1 to 12.0 kiloelectron volts is discussed for use in an experiment intended as a forerunner of a method that will utilize artificially accelerated electrons as tracer particles for electron fields parallel to the magnetic field. Effects that are of importance either as means of detecting the echo beam or as causes of beam perturbations (e.g., spacecraft charging effects and electron background) are to be studied. The use of electron accelerators as a tool to probe magnetospheric processes rather than to modify them is planned.

  5. Digallane with redox-active diimine ligand: dualism of electron-transfer reactions.

    PubMed

    Fedushkin, Igor L; Skatova, Alexandra A; Dodonov, Vladimir A; Chudakova, Valentina A; Bazyakina, Natalia L; Piskunov, Alexander V; Demeshko, Serhiy V; Fukin, Georgy K

    2014-05-19

    The reactivity of digallane (dpp-Bian)Ga-Ga(dpp-Bian) (1), which consists of redox-active ligand 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene (dpp-Bian), has been studied. The reaction of 1 with I2 proceeds via one-electron oxidation of each of two dpp-Bian ligands to a radical-anionic state and affords complex (dpp-Bian)IGa-GaI(dpp-Bian) (2). Dissolution of complex 2 in pyridine (Py) gives monomeric compound (dpp-Bian)GaI(Py) (3) as a result of a solvent-induced intramolecular electron transfer from the metal-metal bond to the dpp-Bian ligands. Treatment of compound 3 with B(C6F5)3 leads to removal of pyridine and restores compound 2. The reaction of compound 1 with 3,6-di-tert-butyl-ortho-benzoquinone (3,6-Q) proceeds with oxidation of all the redox-active centers in 1 (the Ga-Ga bond and two dpp-Bian dianions) and results in mononuclear catecholate (dpp-Bian)Ga(Cat) (4) (Cat = [3,6-Q](2-)). Treatment of 4 with AgBF4 gives a mixture of [(dpp-Bian)2Ag][BF4] (5) and (dpp-Bian)GaF(Cat) (6), which both consist of neutral dpp-Bian ligands. The reduction of benzylideneacetone (BA) with 1 generates the BA radical-anions, which dimerize, affording (dpp-Bian)Ga-(BA-BA)-Ga(dpp-Bian) (7). In this case the Ga-Ga bond remains unchanged. Within 10 min at 95 °C in solution compound 7 undergoes transformation to paramagnetic complex (dpp-Bian)Ga(BA-BA) (8) and metal-free compound C36H40N2 (9). The latter is a product of intramolecular addition of the C-H bond of one of the iPr groups to the C═N bond in dpp-Bian. Diamagnetic compounds 3, 5, 6, and 9 have been characterized by NMR spectroscopy, and paramagnetic complexes 2, 4, 7, and 8 by ESR spectroscopy. Molecular structures of 2-7 and 9 have been established by single-crystal X-ray analysis.

  6. Spin-coupled theory for 'N electrons in M orbitals' active spaces.

    PubMed

    Karadakov, Peter B; Cooper, David L; Duke, Brian J; Li, Jiabo

    2012-07-05

    Spin-coupled (SC) theory, an ab initio valence bond (VB) approach which uses a compact and an easy-to-interpret single-orbital product wave function comparable in quality to a ‘N in N’ complete-active-space self-consistent field [CASSCF(N,N)] construction, is extended to ‘N in M’ (N ≠ M) active spaces. The SC(N,M) wave function retains the essential features of the original SC model: It involves just the products of nonorthogonal orbitals covering all distributions of N electrons between M orbitals in which as few orbitals as possible, |N – M|, are doubly occupied (for N > M) or missing (for N < M) and all other orbitals are singly occupied; each of these products is combined with a flexible spin function which allows any mode of coupling of the spins of the orbitals within the product. The SC(N,M) wave function remains much more compact than a CASSCF(N,M) construction; for example, the SC(6,7) wave function includes 35 configuration state functions (CSFs) as opposed to the 490 CSFs in the CASSCF case. The essential features of the SC(N,M) method are illustrated through a SC(6,5) calculation on the cyclopentadienyl anion, C5H5(–), and a SC(6,7) calculation on the tropylium cation, C7H7(+). The SC(6,5) and SC(6,7) wave functions for C5H5(–) and C7H7(+) are shown to provide remarkably clear modern VB models for the electronic structures of these aromatic cyclic ions which closely resemble the well-known SC model of benzene and yet recover almost all of the correlation energy included in the corresponding CASSCF(6,5) and CASSCF(6,7) wave functions: over 97% in the case of C5H5(–) and over 95% in the case of C7H7(+).

  7. Runaway electron generation as possible trigger for enhancement of magnetohydrodynamic plasma activity and fast changes in runaway beam behavior

    SciTech Connect

    Pankratov, I. M. E-mail: rjzhou@ipp.ac.cn; Zhou, R. J. E-mail: rjzhou@ipp.ac.cn; Hu, L. Q.

    2015-07-15

    Peculiar phenomena were observed during experiments with runaway electrons: rapid changes in the synchrotron spot and its intensity that coincided with stepwise increases in the electron cyclotron emission (ECE) signal (cyclotron radiation of suprathermal electrons). These phenomena were initially observed in TEXTOR (Tokamak Experiment for Technology Oriented Research), where these events only occurred in the current decay phase or in discharges with thin stable runaway beams at a q = 1 drift surface. These rapid changes in the synchrotron spot were interpreted by the TEXTOR team as a fast pitch angle scattering event. Recently, similar rapid changes in the synchrotron spot and its intensity that coincided with stepwise increases in the non-thermal ECE signal were observed in the EAST (Experimental Advanced Superconducting Tokamak) runaway discharge. Runaway electrons were located around the q = 2 rational magnetic surface (ring-like runaway electron beam). During the EAST runaway discharge, stepwise ECE signal increases coincided with enhanced magnetohydrodynamic (MHD) activity. This behavior was peculiar to this shot. In this paper, we show that these non-thermal ECE step-like jumps were related to the abrupt growth of suprathermal electrons induced by bursting electric fields at reconnection events during this MHD plasma activity. Enhancement of the secondary runaway electron generation also occurred simultaneously. Local changes in the current-density gradient appeared because of local enhancement of the runaway electron generation process. These current-density gradient changes are considered to be a possible trigger for enhancement of the MHD plasma activity and the rapid changes in runaway beam behavior.

  8. Runaway electron generation as possible trigger for enhancement of magnetohydrodynamic plasma activity and fast changes in runaway beam behavior

    NASA Astrophysics Data System (ADS)

    Pankratov, I. M.; Zhou, R. J.; Hu, L. Q.

    2015-07-01

    Peculiar phenomena were observed during experiments with runaway electrons: rapid changes in the synchrotron spot and its intensity that coincided with stepwise increases in the electron cyclotron emission (ECE) signal (cyclotron radiation of suprathermal electrons). These phenomena were initially observed in TEXTOR (Tokamak Experiment for Technology Oriented Research), where these events only occurred in the current decay phase or in discharges with thin stable runaway beams at a q = 1 drift surface. These rapid changes in the synchrotron spot were interpreted by the TEXTOR team as a fast pitch angle scattering event. Recently, similar rapid changes in the synchrotron spot and its intensity that coincided with stepwise increases in the non-thermal ECE signal were observed in the EAST (Experimental Advanced Superconducting Tokamak) runaway discharge. Runaway electrons were located around the q = 2 rational magnetic surface (ring-like runaway electron beam). During the EAST runaway discharge, stepwise ECE signal increases coincided with enhanced magnetohydrodynamic (MHD) activity. This behavior was peculiar to this shot. In this paper, we show that these non-thermal ECE step-like jumps were related to the abrupt growth of suprathermal electrons induced by bursting electric fields at reconnection events during this MHD plasma activity. Enhancement of the secondary runaway electron generation also occurred simultaneously. Local changes in the current-density gradient appeared because of local enhancement of the runaway electron generation process. These current-density gradient changes are considered to be a possible trigger for enhancement of the MHD plasma activity and the rapid changes in runaway beam behavior.

  9. Geothrix fermentans Secretes Two Different Redox-Active Compounds To Utilize Electron Acceptors across a Wide Range of Redox Potentials

    PubMed Central

    Mehta-Kolte, Misha G.

    2012-01-01

    The current understanding of dissimilatory metal reduction is based primarily on isolates from the proteobacterial genera Geobacter and Shewanella. However, environments undergoing active Fe(III) reduction often harbor less-well-studied phyla that are equally abundant. In this work, electrochemical techniques were used to analyze respiratory electron transfer by the only known Fe(III)-reducing representative of the Acidobacteria, Geothrix fermentans. In contrast to previously characterized metal-reducing bacteria, which typically reach maximal rates of respiration at electron acceptor potentials of 0 V versus standard hydrogen electrode (SHE), G. fermentans required potentials as high as 0.55 V to respire at its maximum rate. In addition, G. fermentans secreted two different soluble redox-active electron shuttles with separate redox potentials (−0.2 V and 0.3 V). The compound with the lower midpoint potential, responsible for 20 to 30% of electron transfer activity, was riboflavin. The behavior of the higher-potential compound was consistent with hydrophilic UV-fluorescent molecules previously found in G. fermentans supernatants. Both electron shuttles were also produced when cultures were grown with Fe(III), but not when fumarate was the electron acceptor. This study reveals that Geothrix is able to take advantage of higher-redox-potential environments, demonstrates that secretion of flavin-based shuttles is not confined to Shewanella, and points to the existence of high-potential-redox-active compounds involved in extracellular electron transfer. Based on differences between the respiratory strategies of Geothrix and Geobacter, these two groups of bacteria could exist in distinctive environmental niches defined by redox potential. PMID:22843516

  10. 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.

  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. Minimax rational approximation of the Fermi-Dirac distribution

    DOE PAGES

    Moussa, Jonathan E.

    2016-10-27

    Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use O(log(βΔ)log(ϵ–1)) poles to achieve an error tolerance ϵ at temperature β–1 over an energy interval Δ. We apply minimax approximation to reduce the number of poles by a factor of four and replace Δ with Δocc, the occupied energy interval. Furthermore, this is particularly beneficial when Δ >> Δocc, such as in electronic structure calculations that use a large basis set.

  13. Minimax rational approximation of the Fermi-Dirac distribution

    SciTech Connect

    Moussa, Jonathan E.

    2016-10-27

    Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use O(log(βΔ)log(ϵ–1)) poles to achieve an error tolerance ϵ at temperature β–1 over an energy interval Δ. We apply minimax approximation to reduce the number of poles by a factor of four and replace Δ with Δocc, the occupied energy interval. Furthermore, this is particularly beneficial when Δ >> Δocc, such as in electronic structure calculations that use a large basis set.

  14. Theory of electronic relaxation in solution in the absence of an activation barrier

    NASA Astrophysics Data System (ADS)

    Bagchi, Biman; Fleming, Graham R.; Oxtoby, David W.

    1983-06-01

    We present a theory which describes the effects of viscosity on those electronic relaxation processes in solution in which the intramolecular potential surface does not present a barrier to the motion leading to the decay of the initially formed excited state. We model the reactive motion as the motion of a solute particle on the excited state potential surface with a position dependent sink which gives rise to the decay of the excited state population. Three different types of sinks are considered: (A) a pinhole sink at the minimum of the potential surface; this models the situation when the molecule decays to ground state as soon as it reaches the potential minimum; (B) a Gaussian sink with probability of decay maximum at the potential minimum; (C) a Lorentzian sink with maximum decay at the potential minimum. For case (A) an explicit analytic solution is obtained for the decay rate, but for cases (B) and (C) we obtained the decay rate numerically. Model (A) predicts nonexponential decay at all viscosities except at long times when the decay is single exponential. For cases (B) and (C) the decay is single exponential at low viscosities but becomes multiexponential at high viscosities. We show that the experimentally observed fractional viscosity dependence of fluorescence quantum yield arises naturally in this theory due to the position dependence of the sink as well as due to the competition between radiative and nonradiative relaxation. Our model also predicts a crossover from an apparent negative (constant viscosity) activation energy at low viscosities to a positive activation energy at high viscosity. The physical significance of these results is discussed in light of the available experimental results on TPM dye relaxation. Some possible generalizations of our theory to more realistic cases are indicated.

  15. A Multi-Purpose Modular Electronics Integration Node for Exploration Extravehicular Activity

    NASA Technical Reports Server (NTRS)

    Hodgson, Edward; Papale, William; Wichowski, Robert; Rosenbush, David; Hawes, Kevin; Stankiewicz, Tom

    2013-01-01

    As NASA works to develop an effective integrated portable life support system design for exploration Extravehicular activity (EVA), alternatives to the current system s electrical power and control architecture are needed to support new requirements for flexibility, maintainability, reliability, and reduced mass and volume. Experience with the current Extravehicular Mobility Unit (EMU) has demonstrated that the current architecture, based in a central power supply, monitoring and control unit, with dedicated analog wiring harness connections to active components in the system has a significant impact on system packaging and seriously constrains design flexibility in adapting to component obsolescence and changing system needs over time. An alternative architecture based in the use of a digital data bus offers possible wiring harness and system power savings, but risks significant penalties in component complexity and cost. A hybrid architecture that relies on a set of electronic and power interface nodes serving functional models within the Portable Life Support System (PLSS) is proposed to minimize both packaging and component level penalties. A common interface node hardware design can further reduce penalties by reducing the nonrecurring development costs, making miniaturization more practical, maximizing opportunities for maturation and reliability growth, providing enhanced fault tolerance, and providing stable design interfaces for system components and a central control. Adaptation to varying specific module requirements can be achieved with modest changes in firmware code within the module. A preliminary design effort has developed a common set of hardware interface requirements and functional capabilities for such a node based on anticipated modules comprising an exploration PLSS, and a prototype node has been designed assembled, programmed, and tested. One instance of such a node has been adapted to support testing the swingbed carbon dioxide and humidity

  16. A tutorial on activity-based costing of electronic health records.

    PubMed

    Federowicz, Marie H; Grossman, Mila N; Hayes, Bryant J; Riggs, Joseph

    2010-01-01

    As the American Recovery and Restoration Act of 2009 allocates $19 billion to health information technology, it will be useful for health care managers to project the true cost of implementing an electronic health record (EHR). This study presents a step-by-step guide for using activity-based costing (ABC) to estimate the cost of an EHR. ABC is a cost accounting method with a "top-down" approach for estimating the cost of a project or service within an organization. The total cost to implement an EHR includes obvious costs, such as licensing fees, and hidden costs, such as impact on productivity. Unlike other methods, ABC includes all of the organization's expenditures and is less likely to miss hidden costs. Although ABC is used considerably in manufacturing and other industries, it is a relatively new phenomenon in health care. ABC is a comprehensive approach that the health care field can use to analyze the cost-effectiveness of implementing EHRs. In this article, ABC is applied to a health clinic that recently implemented an EHR, and the clinic is found to be more productive after EHR implementation. This methodology can help health care administrators assess the impact of a stimulus investment on organizational performance.

  17. An ultra-low-voltage electronic implementation of inertial neuron model with nonmonotonous Liao's activation function.

    PubMed

    Kant, Nasir Ali; Dar, Mohamad Rafiq; Khanday, Farooq Ahmad

    2015-01-01

    The output of every neuron in neural network is specified by the employed activation function (AF) and therefore forms the heart of neural networks. As far as the design of artificial neural networks (ANNs) is concerned, hardware approach is preferred over software one because it promises the full utilization of the application potential of ANNs. Therefore, besides some arithmetic blocks, designing AF in hardware is the most important for designing ANN. While attempting to design the AF in hardware, the designs should be compatible with the modern Very Large Scale Integration (VLSI) design techniques. In this regard, the implemented designs should: only be in Metal Oxide Semiconductor (MOS) technology in order to be compatible with the digital designs, provide electronic tunability feature, and be able to operate at ultra-low voltage. Companding is one of the promising circuit design techniques for achieving these goals. In this paper, 0.5 V design of Liao's AF using sinh-domain technique is introduced. Furthermore, the function is tested by implementing inertial neuron model. The performance of the AF and inertial neuron model have been evaluated through simulation results, using the PSPICE software with the MOS transistor models provided by the 0.18-μm Taiwan Semiconductor Manufacturer Complementary Metal Oxide Semiconductor (TSM CMOS) process.

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

    NASA Technical Reports Server (NTRS)

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

    1977-01-01

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

  19. Initiation of Electron Transport Chain Activity in the Embryonic Heart Coincides with the Activation of Mitochondrial Complex 1 and the Formation of Supercomplexes

    PubMed Central

    Beutner, Gisela; Eliseev, Roman A.; Porter, George A.

    2014-01-01

    Mitochondria provide energy in form of ATP in eukaryotic cells. However, it is not known when, during embryonic cardiac development, mitochondria become able to fulfill this function. To assess this, we measured mitochondrial oxygen consumption and the activity of the complexes (Cx) 1 and 2 of the electron transport chain (ETC) and used immunoprecipitation to follow the generation of mitochondrial supercomplexes. We show that in the heart of mouse embryos at embryonic day (E) 9.5, mitochondrial ETC activity and oxidative phosphorylation (OXPHOS) are not coupled, even though the complexes are present. We show that Cx-1 of the ETC is able to accept electrons from the Krebs cycle, but enzyme assays that specifically measure electron flow to ubiquinone or Cx-3 show no activity at this early embryonic stage. At E11.5, mitochondria appear functionally more mature; ETC activity and OXPHOS are coupled and respond to ETC inhibitors. In addition, the assembly of highly efficient respiratory supercomplexes containing Cx-1, -3, and -4, ubiquinone, and cytochrome c begins at E11.5, the exact time when Cx-1 becomes functional activated. At E13.5, ETC activity and OXPHOS of embryonic heart mitochondria are indistinguishable from adult mitochondria. In summary, our data suggest that between E9.5 and E11.5 dramatic changes occur in the mitochondria of the embryonic heart, which result in an increase in OXPHOS due to the activation of complex 1 and the formation of supercomplexes. PMID:25427064

  20. A Study of the Activated GaAs Surface for Application as an Electron Source in Particle Accelerators

    SciTech Connect

    Chanlek, N.; Herbert, J. D.; Jones, L. B.; Middleman, K. J.; Jones, R. M.

    2009-08-04

    The use of type III-V semiconductor materials as photocathodes has in recent years become a focus for the High Energy Physics community. Once activated to a negative electron affinity (NEA) state and illuminated by a laser, these materials can be used as a high-brightness source of both polarised and un-polarised electrons in some modern accelerators, for example, ALICE (Accelerators and Lasers in Combined Experiments) at Daresbury Laboratory. This paper will focus on the use of gallium arsenide (GaAs) as a photocathode, and detail the reconfiguration and re-commissioning of two vacuum systems that support standard surface science techniques such as ultraviolet/X-ray photoelectron spectroscopy (UPS/XPS), low energy electron diffraction (LEED) and auger electron spectroscopy (AES). The paper will present details of cleaning GaAs in order to maximise quantum efficiency and will provide evidence from XPS and LEED to demonstrate what is happening at the atomic level.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. Energetic electrons, hard x-ray emission and MHD activity studies in the IR-T1 tokamak.

    PubMed

    Agah, K Mikaili; Ghoranneviss, M; Elahi, A Salar

    2015-01-01

    Determinations of plasma parameters as well as the Magnetohydrodynamics (MHD) activity, energetic electrons energy and energy confinement time are essential for future fusion reactors experiments and optimized operation. Also some of the plasma information can be deduced from these parameters, such as plasma equilibrium, stability, and MHD instabilities. In this contribution we investigated the relation between energetic electrons, hard x-ray emission and MHD activity in the IR-T1 Tokamak. For this purpose we used the magnetic diagnostics and a hard x-ray spectroscopy in IR-T1 tokamak. A hard x-ray emission is produced by collision of the runaway electrons with the plasma particles or limiters. The mean energy was calculated from the slope of the energy spectrum of hard x-ray photons.

  8. Angular Distributions of Synchrotron Radiation in the Nonrelativistic Approximation

    NASA Astrophysics Data System (ADS)

    Bagrov, V. G.; Loginov, A. S.

    2017-03-01

    The angular distribution functions of the polarized components of synchrotron radiation in the nonrelativistic approximation are investigated using methods of classical and quantum theory. Particles of zero spin (bosons) and spin 1/2 (electrons) are considered in the quantum theory. It is shown that in the first nonzero approximation the angular distribution functions, calculated by methods of classical and quantum theory, coincide identically. Quantum corrections to the angular distribution functions appear only in the subsequent approximation whereas the total radiated power contains quantum and spin corrections already in the first approximation.

  9. Synergistic Effect of Dual Electron-Cocatalysts for Enhanced Photocatalytic Activity: rGO as Electron-Transfer Mediator and Fe(III) as Oxygen-Reduction Active Site

    PubMed Central

    Yu, Huogen; Tian, Jing; Chen, Feng; Wang, Ping; Wang, Xuefei

    2015-01-01

    For a high-performance cocatalyst-modified photocatalyst, an effective interfacial separation of photogenerated electron from its corresponding holes and its following reduction reaction at the active sites are highly required. However, it is difficult for a single-component cocatalyst to simultaneously realize the crucial functions. In this study, an effective interfacial transfer of photogenerated electrons and its following rapid oxygen-reduction can be easily realized in a dual electron-cocatalyst modified Fe(III)/rGO-TiO2 photocatalyst, where the rGO nanosheets function as an electron-transfer mediator for the effective transfer of photogenerated electrons from the TiO2 surface while the Fe(III) cocatalyst serves as an electron-reduction active site to promote the following interfacial oxygen reduction. In this case, the rGO nanosheets were firstly loaded on the TiO2 nanoparticle surface by a hydrothermal method and then the Fe(III) cocatalyst was further modified on the rGO nanosheets by an impregnation method to prepare the Fe(III)/rGO-TiO2 photocatalyst. It was found that the dual electron-cocatalyst modified Fe(III)/rGO-TiO2 photocatalyst showed an obviously higher photocatalytic performance than the naked TiO2 and single-cocatalyst modified photocatalysts (such as Fe(III)/TiO2 and rGO-TiO2) owing to the synergistic effect of rGO and Fe(III) bi-cocatalysts. The present work can provide some new insights for the smart design of high-efficiency photocatalytic materials. PMID:26272870

  10. 12 CFR 7.5001 - Electronic activities that are part of, or incidental to, the business of banking.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... this section. This list of activities is illustrative and not exclusive; the OCC may determine that... scanning checks that will be deposited electronically by wholesale customers of banks under the Check Clearing for the 21st Century Act, Public Law 108-100 (12 U.S.C. 5001-5018) (the Check 21 Act)....

  11. Pedagogical Management of Learning Activities of Students in the Electronic Educational Environment of the University: A Differentiated Approach

    ERIC Educational Resources Information Center

    Toktarova, Vera Ivanovna

    2015-01-01

    The present study considers issues related to the planning and implementation of the system of pedagogical management of learning activities of students in the context of modern electronic educational environment of the higher education institution. As a methodological basis considered a differentiated approach based on flexible individual…

  12. Driving electrocatalytic activity by interface electronic structure control in a metalloprotein hybrid catalyst for efficient hydrogen evolution.

    PubMed

    Behera, Sushant Kumar; Deb, Pritam; Ghosh, Arghya

    2016-08-17

    The rational design of metalloprotein hybrid structures and precise calculations for understanding the role of the interfacial electronic structure in regulating the HER activity of water splitting sites and their microscopic effect for obtaining robust hydrogen evolution possess great promise for developing highly efficient nano-bio hybrid HER catalysts. Here, we employ high-accuracy linear-scaling density functional theory calculations using a near-complete basis set and a minimal parameter implicit solvent model within the self-consistent calculations, on silver (Ag) ions assimilated on bacteriorhodopsin (bR) at specific binding sites. Geometry optimization indicates the formation of active sites at the interface of the metalloprotein complex and the density of states reflects the metallic nature of the active sites. The reduced value of the canonical orbital gap indicates the state of dynamic nature after Ag ion assimilation on active sites and smooth electron transfer. These incorporated active protein sites are more efficient in electrolytic splitting of water than pristine sites due to their low value of Gibbs free energy for the HER in terms of hydrogen coverages. Volcano plot analysis and the free energy diagram are compared for understanding the hydrogen evolution efficiency. Moreover, the essential role of the interfacial electronic properties in regulating the HER catalytic activity of water splitting sites and enhancing the efficiency is elucidated.

  13. 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…

  14. Activating Students' Interest and Participation in Lectures and Practical Courses Using Their Electronic Devices

    ERIC Educational Resources Information Center

    Wijtmans, Maikel; van Rens, Lisette; van Muijlwijk-Koezen, Jacqueline E.

    2014-01-01

    Interactive teaching with larger groups of students can be a challenge, but the use of mobile electronic devices by students (smartphones, tablets, laptops) can be used to improve classroom interaction. We have examined several types of tasks that can be electronically enacted in classes and practical courses using these devices: multiple choice…

  15. Analytic approximate radiation effects due to Bremsstrahlung

    SciTech Connect

    Ben-Zvi I.

    2012-02-01

    The purpose of this note is to provide analytic approximate expressions that can provide quick estimates of the various effects of the Bremsstrahlung radiation produced relatively low energy electrons, such as the dumping of the beam into the beam stop at the ERL or field emission in superconducting cavities. The purpose of this work is not to replace a dependable calculation or, better yet, a measurement under real conditions, but to provide a quick but approximate estimate for guidance purposes only. These effects include dose to personnel, ozone generation in the air volume exposed to the radiation, hydrogen generation in the beam dump water cooling system and radiation damage to near-by magnets. These expressions can be used for other purposes, but one should note that the electron beam energy range is limited. In these calculations the good range is from about 0.5 MeV to 10 MeV. To help in the application of this note, calculations are presented as a worked out example for the beam dump of the R&D Energy Recovery Linac.

  16. Naturalistic Observation of Health-Relevant Social Processes: The Electronically Activated Recorder (EAR) Methodology in Psychosomatics

    PubMed Central

    Mehl, Matthias R.; Robbins, Megan L.; Deters, Fenne große

    2012-01-01

    This article introduces a novel, observational ambulatory monitoring method called the Electronically Activated Recorder or EAR. The EAR is a digital audio recorder that runs on a handheld computer and periodically and unobtrusively records snippets of ambient sounds from participants’ momentary environments. In tracking moment-to-moment ambient sounds, it yields acoustic logs of people’s days as they naturally unfold. In sampling only a fraction of the time, it protects participants’ privacy and makes large observational studies feasible. As a naturalistic observation method, it provides an observer’s account of daily life and is optimized for the objective assessment of audible aspects of social environments, behaviors, and interactions (e.g., habitual preferences for social settings, idiosyncratic interaction styles, and subtle emotional expressions). The article discusses the EAR method conceptually and methodologically, reviews prior research with it, and identifies three concrete ways in which it can enrich psychosomatic research. Specifically, it can (a) calibrate psychosocial effects on health against frequencies of real-world behavior, (b) provide ecological, observational measures of health-related social processes that are independent of self-report, and (c) help with the assessment of subtle and habitual social behaviors that evade self-report but have important health implications. An important avenue for future research lies in merging traditional, self-report based ambulatory monitoring methods with observational approaches such as the EAR to allow for the simultaneous yet methodologically independent assessment of inner, experiential (e.g., loneliness) and outer, observable aspects (e.g., social isolation) of real-world social processes to reveal their unique effects on health. PMID:22582338

  17. Low-latitude total electron content enhancement at low geomagnetic activity observed over Japan

    NASA Astrophysics Data System (ADS)

    Kutiev, Ivan; Otsuka, Yuichi; Saito, Akinori; Tsugawa, Takuya

    2007-07-01

    Numerous total electron content (TEC) values derived from GPS signals are averaged within 1.5° × 1.5° cells in a 1-hour time frame, and the relative deviations of these average values from corresponding monthly medians are used to produce latitude-time plots over Japan. The paper analyzes the appearance and development of enhancements of TEC of equatorial origin (ETEs), occurring outside initial and main phases of geomagnetic storms. ETE structures appear mainly as single-crest structures in the evening hours local time, with TEC peak around 1900 LT. TEC usually decreases with latitude, and the structures disappear below 40°N. In some cases the TEC peak is found above the plot boundary of 24°N, as depletions toward the equator are also observed. The observed enhanced structures are linked to the well-known evening prereversal enhancement of ion drift in the equatorial F region. Double-crest ETEs are also observed, with the second peak occurring in early morning hours. Most of the ETE events appear in periods of low geomagnetic activity, 1-3 days after the main phase of the storms. In some cases the time of rising of ETE structures coincides with the increase of interplanetary electric field (IEF), a fact showing the importance of directly penetrating electric field in formation of ETEs. Often, ETEs appear repeatedly in 2 or 3 consecutive days. It is supposed that planetary atmospheric waves are responsible for this phenomenon. Most of the observed features of ETEs can be explained by the published results of simulations of the coupled thermosphere-ionosphere-plasmasphere (CTIP) model and the thermosphere/ionosphere/electrodynamic general circulation model (TIEGCM). It is suggested that ETE structures are produced mainly by a disturbance winds dynamo electric field, built up after the main phase of the storms. Some ETE events, appearing at the end of a prolonged period of low geomagnetic activity, can be linked to directly penetrating IEF in equatorial

  18. First-principles local density approximation + U and generalized gradient approximation + U study of plutonium oxides.

    PubMed

    Sun, Bo; Zhang, Ping; Zhao, Xian-Geng

    2008-02-28

    The electronic structure and properties of PuO2 and Pu2O3 have been studied from first principles by the all-electron projector-augmented-wave method. The local density approximation+U and the generalized gradient approximation+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by the choice of U as well as the choice of exchange-correlation potential. Also, oxidation reaction of Pu2O3, leading to formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U, it is promising to correctly and consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modeling of redox process involving Pu-based materials possible.

  19. Effects of cadmium on the activities of photosystems of Chlorella pyrenoidosa and the protective role of cyclic electron flow.

    PubMed

    Wang, Shuzhi; Zhang, Daoyong; Pan, Xiangliang

    2013-09-01

    Cadmium (Cd) shows high toxicity to aquatic microalgae. Many studies showed that Cd inhibited activities of photosystem II (PSII) but the effects of heavy metals on photosystem I (PSI) and cyclic electron flow (CEF) were still controversial and unclear. The effects of CdCl2 on the activities of PSI, PSII and CEF in Chlorella pyrenoidosa was measured simultaneously in the present study. In presence of 200μM of Cd, ultrastructure of some cells was strongly modified. Cd exposure led to decrease of the activities of photosynthetic oxygen evolution and respiration. PSII was more sensitive to Cd treatment than PSI. Cd treatment showed significant inhibition on the photochemical quantum yield and electron transport rate of PSII. Cd increased the quantum yield of non-light-induced non-photochemical fluorescence quenching, indicating the damage of PSII. The activity of PSI showed tolerance to Cd treatment with concentration less than 100μM in the experiment. Linear electron flow (LEF) made significant contribution to the photochemical quantum yield of PSI of the untreated cells, but decreased with increasing Cd concentration. The contribution of CEF to the yield of PSI increased with increasing Cd concentration. The activation of CEF after exposure to Cd played an essential role for the protection of PSI.

  20. Role of electronic perturbation in stability and activity of Pt-based alloy nanocatalysts for oxygen reduction.

    PubMed

    Hwang, Seung Jun; Kim, Soo-Kil; Lee, June-Gunn; Lee, Seung-Cheol; Jang, Jong Hyun; Kim, Pil; Lim, Tae-Hoon; Sung, Yung-Eun; Yoo, Sung Jong

    2012-12-05

    The design of electrocatalysts for polymer electrolyte membrane fuel cells must satsify two equally important fundamental principles: optimization of electrocatalytic activity and long-term stability in acid media (pH <1) at high potential (0.8 V). We report here a solution-based approach to the preparation of Pt-based alloy with early transition metals and realistic parameters for the stability and activity of Pt(3)M (M = Y, Zr, Ti, Ni, and Co) nanocatalysts for oxygen reduction reaction (ORR). The enhanced stability and activity of Pt-based alloy nanocatalysts in ORR and the relationship between electronic structure modification and stability were studied by experiment and DFT calculations. Stability correlates with the d-band fillings and the heat of alloy formation of Pt(3)M alloys, which in turn depends on the degree of the electronic perturbation due to alloying. This concept provides realistic parameters for rational catalyst design in Pt-based alloy systems.

  1. Influence of ofloxacin on photosystems I and II activities of Microcystis aeruginosa and the potential role of cyclic electron flow.

    PubMed

    Deng, Chunnuan; Pan, Xiangliang; Zhang, Daoyong

    2015-02-01

    Pollution with antibiotics poses a great risk to aquatic ecosystems. Although some toxic effects of antibiotics on photosystem II (PSII) have been documented, their toxicity to photosystem I (PSI) is still unclear. In this study, effects of ofloxacin on activities of both PSI and PSII of Microcystis aeruginosa (Kützing) Kützing were investigated. Exposure to 0.1 mg L(-)(1) ofloxacin led to increases in contents of chlorophyll a and carotenoids and photosynthetic activity of M. aeruginosa. PSI activity and its electron transport were not affected by 0.1 mg L(-)(1) ofloxacin. When M. aeruginosa was exposed to ≥10 mg L(-)(1) ofloxacin, the electron transport rates of PSI and PSII, the yield of cyclic electron flow (CEF) and the contribution of linear electron flow (LEF) to PSI decreased whereas Y(NA) (limitation of donor side of PSI) and Y(NO) (the quantum yield of non-regulated energy dissipation in PSII) significantly increased. CEF had a significant contribution to alleviating the inhibitory effect of ofloxacin on PSI of M. aeruginosa treated with low concentrations of ofloxacin. The protective role CEF for tolerance of PSI to the toxicity of ofloxacin decreased with increasing ofloxacin concentration.

  2. Hard-templating of chiral TiO2 nanofibres with electron transition-based optical activity

    PubMed Central

    Wang, Cui; Liu, Shaohua; Duan, Yingying; Huang, Zhehao; Che, Shunai

    2015-01-01

    The fabrication of optically active inorganic nanomaterials with chiral superstructures attracts attention because of their potential applications in chemical sensing and non-linear optics. Here, we present a facile way to prepare TiO2 nanofibres, in which the nanocrystals are helically arranged into a chiral superstructure. Notably, the chiral superstructure shows strong optical activity due to the difference of absorbing left- and right-handed circularly polarized light. This special optical activity resulted from electron transition from the valence band to the conduction band of TiO2 through a vicinal effect of helically arranged TiO2 nanocrystals. PMID:27877835

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. Sh-I-048A, an in vitro non-selective super-agonist at the benzodiazepine site of GABAA receptors: the approximated activation of receptor subtypes may explain behavioral effects.

    PubMed

    Obradović, Aleksandar Lj; Joksimović, Srđan; Poe, Michael M; Ramerstorfer, Joachim; Varagic, Zdravko; Namjoshi, Ojas; Batinić, Bojan; Radulović, Tamara; Marković, Bojan; Roth, Brian L; Sieghart, Werner; Cook, James M; Savić, Miroslav M

    2014-03-20

    Enormous progress in understanding the role of four populations of benzodiazepine-sensitive GABAA receptors was paralleled by the puzzling findings suggesting that substantial separation of behavioral effects may be accomplished by apparently non-selective modulators. We report on SH-I-048A, a newly synthesized chiral positive modulator of GABAA receptors characterized by exceptional subnanomolar affinity, high efficacy and non-selectivity. Its influence on behavior was assessed in Wistar rats and contrasted to that obtained with 2mg/kg diazepam. SH-I-048A reached micromolar concentrations in brain tissue, while the unbound fraction in brain homogenate was around 1.5%. The approximated electrophysiological responses, which estimated free concentrations of SH-I-048A or diazepam are able to elicit, suggested a similarity between the 10mg/kg dose of the novel ligand and 2mg/kg diazepam; however, SH-I-048A was relatively more active at α1- and α5-containing GABAA receptors. Behaviorally, SH-I-048A induced sedative, muscle relaxant and ataxic effects, reversed mechanical hyperalgesia 24h after injury, while it was devoid of clear anxiolytic actions and did not affect water-maze performance. While lack of clear anxiolytic actions may be connected with an enhanced potentiation at α1-containing GABAA receptors, the observed behavior in the rotarod, water maze and peripheral nerve injury tests was possibly affected by its prominent action at receptors containing the α5 subunit. The current results encourage further innovative approaches aimed at linking in vitro and in vivo data in order to help define fine-tuning mechanisms at four sensitive receptor populations that underlie subtle differences in behavioral profiles of benzodiazepine site ligands.

  12. Photosystem II cycle activity and alternative electron transport in the diatom Phaeodactylum tricornutum under dynamic light conditions and nitrogen limitation.

    PubMed

    Wagner, Heiko; Jakob, Torsten; Lavaud, Johann; Wilhelm, Christian

    2016-05-01

    Alternative electron sinks are an important regulatory mechanism to dissipate excessively absorbed light energy particularly under fast changing dynamic light conditions. In diatoms, the cyclic electron transport (CET) around Photosystem II (PS II) is an alternative electron transport pathway (AET) that contributes to avoidance of overexcitation under high light illumination. The combination of nitrogen limitation and high-intensity irradiance regularly occurs under natural conditions and is expected to force the imbalance between light absorption and the metabolic use of light energy. The present study demonstrates that under N limitation, the amount of AET and the activity of CETPSII in the diatom Phaeodactylum tricornutum were increased. Thereby, the activity of CETPSII was linearly correlated with the amount of AET rates. It is concluded that CETPSII significantly contributes to AET in P. tricornutum. Surprisingly, CETPSII was found to be activated already at the end of the dark period under N-limited conditions. This coincided with a significantly increased degree of reduction of the plastoquinone (PQ) pool. The analysis of the macromolecular composition of cells of P. tricornutum under N-limited conditions revealed a carbon allocation in favor of carbohydrates during the light period and their degradation during the dark phase. A possible linkage between the activity of CETPSII and degree of reduction of the PQ pool on the one side and the macromolecular changes on the other is discussed.

  13. 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.

  14. 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.

  15. Disorder and size effects in the envelope-function approximation

    NASA Astrophysics Data System (ADS)

    Dargam, T. G.; Capaz, R. B.; Koiller, Belita

    1997-10-01

    We investigate the validity and limitations of the envelope-function approximation (EFA), widely accepted for the description of the electronic states of semiconductor heterostructures. We consider narrow quantum wells of GaAs confined by AlxGa1-xAs barriers. Calculations performed within the tight-binding approximation using ensembles of supercells are compared to the EFA results. Results for miniband widths in superlattices obtained in different approximations are also discussed. The main source of discrepancy for narrow wells is the treatment of alloy disorder within the virtual crystal approximation. We also test the two key assumptions of the EFA: (a) that the electronic wave functions have Bloch symmetry with well-defined k--> in the alloy region; (b) that the periodic parts of the Bloch functions are the same throughout the heterostructure. We show that inaccuracies are mainly due to the former assumption.

  16. Hume-Rothery stabilization mechanism and e/a determination in MI-type Al-Mn, Al-Re, Al-Re-Si, Al-Cu-Fe-Si and Al-Cu-Ru-Si 1/1-1/1-1/1 approximants - a proposal for a new Hume-Rothery electron concentration rule

    NASA Astrophysics Data System (ADS)

    Mizutani, U.; Inukai, M.; Sato, H.; Zijlstra, E. S.

    2012-05-01

    Full-potential linearized augmented plane wave (FLAPW) band calculations with subsequent FLAPW-Fourier analyses have been performed for five MI-type Al-TM (transition metal)-based 1/1-1/1-1/1 approximants in order to elucidate the origin of a pseudogap from the point of view of the Fermi surface-Brillouin zone (FsBz) interactions. The square of the Fermi diameter ? is determined from the Hume-Rothery plot to be close to 50 without exception in units of ? , where ? is the lattice constant. The FsBz interactions involving several reciprocal lattice vectors are claimed to be responsible for constituting the pseudogap structure across E F. This is referred to as the multi-zone effect. Among them, the ? wave, in which the Fourier coefficients are most evenly and densely distributed across E F, is selected as the critical one satisfying the matching condition ? . The d-states-mediated-splitting appears to be absent in spite of substantial occupations of TM-d states in the valence band. All MI-type approximants studied are found to obey the Hume-Rothery stabilization mechanism. A new Hume-Rothery electron concentration rule linking the number of atoms per unit cell, e/uc, with a critical reciprocal lattice vector ? is found to hold well for structurally complex intermetallic compounds obeying the Hume-Rothery stabilization mechanism.

  17. Outward electron transfer by Saccharomyces cerevisiae monitored with a bi-cathodic microbial fuel cell-type activity sensor.

    PubMed

    Ducommun, Raphaël; Favre, Marie-France; Carrard, Delphine; Fischer, Fabian

    2010-03-01

    A Janus head-like bi-cathodic microbial fuel cell was constructed to monitor the electron transfer from Saccharomyces cerevisiae to a woven carbon anode. The experiments were conducted during an ethanol cultivation of 170 g/l glucose in the presence and absence of yeast-peptone medium. First, using a basic fuel-cell type activity sensor, it was shown that yeast-peptone medium contains electroactive compounds. For this purpose, 1% solutions of soy peptone and yeast extract were subjected to oxidative conditions, using a microbial fuel cell set-up corresponding to a typical galvanic cell, consisting of culture medium in the anodic half-cell and 0.5 M K(3)Fe(CN)(6) in the cathodic half-cell. Second, using a bi-cathodic microbial fuel cell, it was shown that electrons were transferred from yeast cells to the carbon anode. The participation of electroactive compounds in the electron transport was separated as background current. This result was verified by applying medium-free conditions, where only glucose was fed, confirming that electrons are transferred from yeast cells to the woven carbon anode. Knowledge about the electron transfer through the cell membrane is of importance in amperometric online monitoring of yeast fermentations and for electricity production with microbial fuel cells.

  18. 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.

  19. 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.

  20. Quantifying the auroral response from measured source populations of electrons and electromagnetic wave activity

    NASA Astrophysics Data System (ADS)

    Samara, M.; Michell, R.; Grubbs, G. A., II; Davidson, R. K.; Khazanov, G. V.; Glocer, A.; Hampton, D.

    2015-12-01

    A case study is presented, where a quantitative connection is made between the measured auroral intensities and the source populations of electromagnetic waves and trapped electrons measured by THEMIS. We combine a theoretical model and high-resolution multi-spectral ground based imaging of the aurora at the THEMIS footpoint in order to interpret these data in the context of the coupled magnetosphere-ionosphere system. The THEMIS wave and particle measurements form the inputs into the Khazanov, et al., 2014 model that uses a Boltzman-Landau kinetic equation, uniformly describing the entire electron distribution function, which includes the affiliated production of secondary electrons (E < 600 eV) and their associated ionosphere-magnetosphere coupling processes. The model output will in turn be used to determine the expected auroral intensities (in Rayleighs) when considering only the primary precipitating electrons and also when both the primary and mirroring secondary electrons are included. These predicted auroral intensities will be compared to measured ones from several ground-based imagers at Poker Flat, AK, where we have high-resolution multiple emission line (557.7 nm and 427.8 nm) data at a 3.3 Hz frame rate.

  1. Observations and Simulations of Electron Dynamics Near an Active Neutral Line

    NASA Technical Reports Server (NTRS)

    Goldstein, M. L.; Hwang, Kyoung-Joo; Ashour-Abdalla, Maha; El-Aloui, Mostafa; Schriver, David; Richard, Robert; Zhou, Meng; Walker, Ray

    2010-01-01

    Recent observations in the Earth's magnetotail have shown rapid increases in the fluxes of energetic electrons with energies up to 100's of keV associated with dipolarization fronts that propagate into the inner magnetosphere. On August 15, 2001 the four Cluster spacecraft located slightly dawnward of midnight (yGSM approx. -5.4RE) at xGSM approx. -18RE observed a series of earthward propagating dipolarization fronts [Hwang et al., 2010]. At least 6 dipolarization fronts were observed in a 20m interval. Unlike previously reported cases the fluxes of electrons up to 95keV decreased during the passage of the first three fronts over the spacecraft. The energetic electron fluxes increased during the passage of the last three fronts. We have performed a global magnetohydrodynamic simulation of this event using solar wind observations from the ACE satellite to drive the simulation. In the simulation a very complex reconnection system in the near-Earth tail at XGSM approx. -20RE launched a series of earthward propagating dipolarization fronts that are similar to those observed on Cluster. The simulation results indicate that the Cluster spacecraft were just earthward of the reconnection site. In this paper we will present a study of the dynamics of electrons associated with these events by using the large-scale kinetic simulation approach in which we launch a large number of electrons into the electric and magnetic fields from this simulation.

  2. Pc1-2 activity and energetic electron precipitation in the polar cap

    NASA Astrophysics Data System (ADS)

    Francia, Patrizia; De Lauretis, Marcello; Regi, Mauro; Pezzopane, Michael; Alfonsi, Lucilla; Spogli, Luca

    2016-04-01

    A possible driver of the precipitation of magnetospheric energetic electron is represented by EMIC or Pc1-2 magnetospheric waves, which can induce the electron precipitation process through pitch angle scattering by gyro-resonant interaction. We present a study on the correlation between the occurrence of Pc1-2 waves and the precipitation of energetic electrons in the high latitude ionosphere. We used ULF geomagnetic measurements at Mario Zucchelli Station (Terra Nova Bay, Antarctica) to identify Pc1-2 events. In correspondence to such events, analyses are done to look for possible signatures of the precipitating particles in the ionospheric parameters provided by the ionosonde and GPS receiver at Mario Zucchelli Station.

  3. Surface-active element effects on the shape of GTA, laser, and electron-beam welds

    SciTech Connect

    Heiple, C.R.; Roper, J.R.; Stagner, R.T.; Aden, R.J.

    1983-03-01

    Laser and electron-beam welds were passed across selenium-doped zones in 21-6-9 stainless steel. The depth/width (d/w) ratio of a defocused laser weld with a weld pool shape similar to a GTA weld increased by over 200% in a zone where 66 ppm selenium had been added. Smaller increases were observed in selenium-doped zones for a moderately defocused electron beam weld with a higher d/w ratio in undoped base metal. When laser or electron beam weld penetration was by a keyhole mechanism, no change in d/w ratio occurred in selenium-doped zones. The results confirm the surface-tension-driven fluid-flow model for the effect of minor elements on GTA weld pool shape. Other experimental evidence bearing on the effect of minor elements on GTA weld penetration is summarized.

  4. Luminescence induced by dehydration of kaolin - Association with electron-spin-active centers and with surface activity for dehydration-polymerization of glycine

    NASA Technical Reports Server (NTRS)

    Coyne, L.; Hovatter, W.; Sweeney, M.

    1983-01-01

    Experimental data concerning emission of light upon dehydration as a function of preheating and pre-gamma-irradiation are correlated with reported studies of electron-spin resonance (ESR) activity after similar pretreatments. The effect of these pretreatments on the kaolin-promoted incorporation of glycine into peptide oligomers in a wet/cold, hot/dry fluctuating environment is compared to their effect on the ESR and luminescent signals. The existence of spectroscopically active centers appears to be loosely anticorrelated with reaction yield; these yields are increased by increasing the overall energy content of the material. It is concluded that some part of the chemical yield is produced by a mechanism involving intrinsic, excited electronic states of the clay crystal lattice. These states may be derived from thermally, interfacially, and/or mechanically induced charge reorganization within interspersed energy levels in the band structure of the material.

  5. 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.

  6. 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.

  7. Cooling of nanomechanical resonators by thermally activated single-electron transport.

    PubMed

    Santandrea, F; Gorelik, L Y; Shekhter, R I; Jonson, M

    2011-05-06

    We show that the vibrations of a nanomechanical resonator can be cooled to near its quantum ground state by tunneling injection of electrons from a scanning tunneling microscope tip. The interplay between two mechanisms for coupling the electronic and mechanical degrees of freedom results in a bias-voltage-dependent difference between the probability amplitudes for vibron emission and absorption during tunneling. For a bias voltage just below the Coulomb blockade threshold, we find that absorption dominates, which leads to cooling corresponding to an average vibron population of the fundamental bending mode of 0.2.

  8. The relationship of electronically monitored physical activity to blood pressure, heart rate, and the circadian blood pressure profile.

    PubMed

    Mansoor, G A; White, W B; McCabe, E J; Giacco, S

    2000-03-01

    We studied how closely changes in electronically monitored physical activity are reflected in changes in blood pressure and heart rate in a group of untreated hypertensive subjects. Thirty-nine hypertensive patients (office blood pressure > 140/ 90 mm Hg) of mean age 57 +/- 10 years (mean +/-SD) wore an ambulatory blood pressure monitor and a wrist actigraph simultaneously. Both average and peak activity for 5 min before each valid blood pressure reading were determined, as was average activity for awake and sleep periods, determined by patient kept diaries. For the overall group, awake and 24-h activities were inversely correlated to age (n = 39, r = -0.42; P = 0.01 and n = 39, r = -0.38; P = 0.01, respectively). No correlation was found between group awake activity and group-average blood pressure or heart rate. For individual patients, there was marked variation in the degree of correlation between awake activity measures (both peak and average) and blood pressure and heart rate. The strongest positive correlation was between activity levels and the heart rate-pressure product. Nondipper profile hypertensives had higher sleep activity than dipper hypertensives (44 +/- 28 units/min v 25 +/- 20 units/min, df = 37, t = 2.12; P = 0.04), but awake activity levels were similar. The higher sleep activity remained after adjustment for age. These findings indicate that the relationship between actigraphic activity and hemodynamic parameters is highly variable and that the rate-pressure product is the strongest correlate of short-term activity. Furthermore, hypertensives with the nondipper profile have higher sleep activity than dipper hypertensives. These findings stress the need for further study into the role of day-to-day activity in determining ambulatory blood pressure and heart rate variability.

  9. Copper-Catalyzed Aerobic Oxidations of Organic Molecules: Pathways for Two-Electron Oxidation with a Four-Electron Oxidant and a One-Electron Redox-Active Catalyst.

    PubMed

    McCann, Scott D; Stahl, Shannon S

    2015-06-16

    Selective oxidation reactions have extraordinary value in organic chemistry, ranging from the conversion of petrochemical feedstocks into industrial chemicals and polymer precursors to the introduction of heteroatom functional groups into pharmaceutical and agrochemical intermediates. Molecular oxygen (O2) would be the ideal oxidant for these transformations. Whereas many commodity-scale oxidations of simple hydrocarbon feedstocks employ O2 as an oxidant, methods for selective oxidation of more complex molecules bearing diverse functional groups are often incompatible with existing aerobic oxidation methods. The latter limitation provides the basis for our interest in the development of new catalytic transformations and the elucidation of mechanistic principles that underlie selective aerobic oxidation reactions. One challenge inherent in such methods is the incommensurate redox stoichiometry associated with the use of O2, a four-electron oxidant, in reactions that achieve two-electron oxidation of organic molecules. This issue is further complicated by the use of first-row transition-metal catalysts, which tend to undergo facile one-electron redox steps. In recent years, we have been investigating Cu-catalyzed aerobic oxidation reactions wherein the complexities just noted are clearly evident. This Account surveys our work in this area, which has emphasized three general classes of reactions: (1) single-electron-transfer reactions for oxidative functionalization of electron-rich substrates, such as arenes and heterocycles; (2) oxidative carbon-heteroatom bond-forming reactions, including C-H oxidations, that proceed via organocopper(III) intermediates; and (3) methods for aerobic oxidation of alcohols and amines that use Cu(II) in combination with an organic redox-active cocatalyst to dehydrogenate the carbon-heteroatom bond. These reaction classes demonstrate three different pathways to achieve two-electron oxidation of organic molecules via the cooperative

  10. Approximating Densities of States with Gaps

    NASA Astrophysics Data System (ADS)

    Haydock, Roger; Nex, C. M. M.

    2011-03-01

    Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a quadratic boundary condition introduced previously [Phys. Rev. B 74, 205121 (2006)] produces results which compare favorably with maximum entropy and even give analytic continuations of Green functions to the unphysical sheet. In this paper, the previous boundary condition is generalized to an energy-independent condition for densities with multiple bands separated by gaps. As an example it is applied to a chain of atoms with s, p, and d bands of different widths with different gaps between them. The results are compared with maximum entropy for different levels of approximation. Generalized hypergeometric functions associated with multiple bands satisfy the new boundary condition exactly. Supported by the Richmond F. Snyder Fund.

  11. Decomposition and biodegradability enhancement of textile wastewater using a combination of electron beam irradiation and activated sludge process.

    PubMed

    Mohd Nasir, Norlirubayah; Teo Ming, Ting; Ahmadun, Fakhru'l-Razi; Sobri, Shafreeza

    2010-01-01

    The research conducted a study on decomposition and biodegradability enhancement of textile wastewater using a combination of electron beam irradiation and activated sludge process. The purposes of this research are to remove pollutant through decomposition and to enhance the biodegradability of textile wastewater. The wastewater is treated using electron beam irradiation as a pre-treatment before undergo an activated sludge process. As a result, for non-irradiated wastewater, the COD removal was achieved to be between 70% and 79% after activated sludge process. The improvement of COD removal efficiency increased to 94% after irradiation of treated effluent at the dose of 50 kGy. Meanwhile, the BOD(5) removal efficiencies of non-irradiated and irradiated textile wastewater were reported to be between 80 and 87%, and 82 and 99.2%, respectively. The maximum BOD(5) removal efficiency was achieved at day 1 (HRT 5 days) of the process of an irradiated textile wastewater which is 99.2%. The biodegradability ratio of non-irradiated wastewater was reported to be between 0.34 and 0.61, while the value of biodegradability ratio of an irradiated wastewater increased to be between 0.87 and 0.96. The biodegradability enhancement of textile wastewater is increased with increasing the doses. Therefore, an electron beam radiation holds a greatest application of removing pollutants and also on enhancing the biodegradability of textile wastewater.

  12. 76 FR 57799 - Agency Information Collection Activities; Proposal That Electronic Filing of Bank Secrecy Act...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-09-16

    ..., ``Attention: BSA Required Electronic Filing,'' in the body of the text. Inspection of comments. Comments may... flexible solution for financial institutions or individuals, whether they file one BSA report or thousands... or Business (Form 8300). \\22\\ See OMB Control Numbers 1506-0065, 1506-0064, 1506-0009,...

  13. 76 FR 40454 - Proposed Information Collection (VSO Access to VHA Electronic Health Records) Activity; Comment...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-07-08

    ... to establish computer accounts for Veteran Service Officers (VSO) to access VA's Veterans Health Information Systems Technology Architecture (VistA). DATES: Written comments and recommendations on the... techniques or the use of other forms of information technology. Title: VSO Access to VHA Electronic...

  14. Dissociative recombination of HCO/sup +/: Complete active space (CAS) SCF electronic structure calculations

    SciTech Connect

    Kraemer, W.P.; Hazi, A.U.

    1988-06-17

    Laboratory measurements of the dissociative recombination of electrons with HCO/sup /plus// ions were performed using the stationary microwave afterglow technique as well as in a flowing afterglow Langmuir probe (FALP) experiment. CASSCF calculations suggest that the recombination of vibrationally cold HCO/sup /plus// ions with low-energy electrons can only proceed via an indirect reaction mechanism. Three different dissociation channels are in principle available to stabilize the intermediate states formed by electron capture. Dissociation can occur along the repulsive potentials of the X /sup 2/..sigma../sup /plus// and of the first excited /sup 2/..sigma../sup /plus// and /sup 2//Pi/ states of HCO. Different electronic states of CO are produced in the three different dissociation channels and their exothermicities vary from ..delta..E/sub e/ = 7.1 eV for CO (X /sup 1/..sigma../sup /plus//) to ..delta..E/sub e/ = 1.1 eV for CO (a /sup 3//Pi/) and finally to ..delta..E/sub e/ = 0.2 eV for CO (a' /sup 3/..sigma../sup /plus//). 11 refs., 3 figs.

  15. Description and Assessment of Activities Oriented to Enhance a First Course on Power Electronics

    ERIC Educational Resources Information Center

    Fernandez, C.; Zumel, P.; Sanz, M.; Lazaro, A.; Barrado, A.

    2011-01-01

    The ongoing search for excellence in education requires the review and renewal of teaching strategies, concentrating efforts on courses that are not attractive to students or are considered to be unsuccessful. This paper is focused on an undergraduate power electronics course in which students had poor academic results in the past. The actions…

  16. Biogenic hydroxysulfate green rust, a potential electron acceptor for SRB activity

    NASA Astrophysics Data System (ADS)

    Zegeye, Asfaw; Huguet, Lucie; Abdelmoula, Mustapha; Carteret, Cédric; Mullet, Martine; Jorand, Frédéric

    2007-11-01

    Microbiological reduction of a biogenic sulfated green rust (GR2(SO42-)), was examined using a sulfate reducing bacterium ( Desulfovibrio alaskensis). Experiments investigated whether GR2(SO42-) could serve as a sulfate source for D. alaskensis anaerobic respiration by analyzing mineral transformation. Batch experiments were conducted using lactate as the electron donor and biogenic GR2(SO42-) as the electron acceptor, at circumneutral pH in unbuffered medium. GR2(SO42-) transformation was monitored with time by X-ray diffraction (XRD), Transmission Mössbauer Spectroscopy (TMS), Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS), Transmission Electron Microscopy (TEM) and X-ray Photoelectron Spectroscopy (XPS). The reduction of sulfate anions and the formation of iron sulfur mineral were clearly identified by XPS analyses. TMS showed the formation of additional mineral as green rust (GR) and vivianite. XRD analyses discriminated the type of the newly formed GR as GR1. The formed GR1 was GR1(CO32-) as indicated by DRIFTS analysis. Thus, the results presented in this study indicate that D. alaskensis cells were able to use GR2(SO42-) as an electron acceptor. GR1(CO32-), vivianite and an iron sulfur compound were formed as a result of GR2(SO42-) reduction by D. alaskensis. Hence, in environments where geochemical conditions promote biogenic GR2(SO42-) formation, this mineral could stimulate the anaerobic respiration of sulfate reducing bacteria.

  17. Electrochemically Active Soluble Mediators from Shewanella oneidensis: Relevance to Microbial Fuel Cells and Extracellular Electron Transfer

    DTIC Science & Technology

    2008-05-01

    A second approach is the use of soluble mediators such as, quinones, phenazines , and riboflavin, which are able to shuttle electrons from the cell...done using the equivalent graphite felt or graphite felt coated with platinum nanoparticles . Fuel cell chambers were separated using a gas-permeable

  18. Characteristics of History Museum Activity and Their Influence on Potential Electronic Cataloging. Research Report 8.

    ERIC Educational Resources Information Center

    Swinney, H. J.

    The broad patterns exhibited by history museums and their collections--the politico-geographical base, the size and collections, unsystematic acquisition, wide range of object types, and lack of categorization, and the lack of scholarly discipline to help development--differ from those of art and science museums, making their electronic data…

  19. An Active Reading Intervention for the Electronic Career Development Course (eCDC) Program

    ERIC Educational Resources Information Center

    Isreal, Kenith R.

    2013-01-01

    Electronic books have rapidly moved through the entertainment community and are rapidly making their way into the academic environment. Public and private schools, libraries and training organizations use eBooks for research and instruction. This study sought to enhance the learning habits of students taking self-paced correspondence courses…

  20. Photoelectron spectroscopy and the dipole approximation

    SciTech Connect

    Hemmers, O.; Hansen, D.L.; Wang, H.

    1997-04-01

    Photoelectron spectroscopy is a powerful technique because it directly probes, via the measurement of photoelectron kinetic energies, orbital and band structure in valence and core levels in a wide variety of samples. The technique becomes even more powerful when it is performed in an angle-resolved mode, where photoelectrons are distinguished not only by their kinetic energy, but by their direction of emission as well. Determining the probability of electron ejection as a function of angle probes the different quantum-mechanical channels available to a photoemission process, because it is sensitive to phase differences among the channels. As a result, angle-resolved photoemission has been used successfully for many years to provide stringent tests of the understanding of basic physical processes underlying gas-phase and solid-state interactions with radiation. One mainstay in the application of angle-resolved photoelectron spectroscopy is the well-known electric-dipole approximation for photon interactions. In this simplification, all higher-order terms, such as those due to electric-quadrupole and magnetic-dipole interactions, are neglected. As the photon energy increases, however, effects beyond the dipole approximation become important. To best determine the range of validity of the dipole approximation, photoemission measurements on a simple atomic system, neon, where extra-atomic effects cannot play a role, were performed at BL 8.0. The measurements show that deviations from {open_quotes}dipole{close_quotes} expectations in angle-resolved valence photoemission are observable for photon energies down to at least 0.25 keV, and are quite significant at energies around 1 keV. From these results, it is clear that non-dipole angular-distribution effects may need to be considered in any application of angle-resolved photoelectron spectroscopy that uses x-ray photons of energies as low as a few hundred eV.

  1. Regulation of electron transfer processes affects phototrophic mat structure and activity

    PubMed Central

    Ha, Phuc T.; Renslow, Ryan S.; Atci, Erhan; Reardon, Patrick N.; Lindemann, Stephen R.; Fredrickson, James K.; Call, Douglas R.; Beyenal, Haluk

    2015-01-01

    Phototrophic microbial mats are among the most diverse ecosystems in nature. These systems undergo daily cycles in redox potential caused by variations in light energy input and metabolic interactions among the microbial species. In this work, solid electrodes with controlled potentials were placed under mats to study the electron transfer processes between the electrode and the microbial mat. The phototrophic microbial mat was harvested from Hot Lake, a hypersaline, epsomitic lake located near Oroville (Washington, USA). We operated two reactors: graphite electrodes were polarized at potentials of -700 mVAg/AgCl [cathodic (CAT) mat system] and +300 mVAg/AgCl [anodic (AN) mat system] and the electron transfer rates between the electrode and mat were monitored. We observed a diel cycle of electron transfer rates for both AN and CAT mat systems. Interestingly, the CAT mats generated the highest reducing current at the same time points that the AN mats showed the highest oxidizing current. To characterize the physicochemical factors influencing electron transfer processes, we measured depth profiles of dissolved oxygen (DO) and sulfide in the mats using microelectrodes. We further demonstrated that the mat-to-electrode and electrode-to-mat electron transfer rates were light- and temperature-dependent. Using nuclear magnetic resonance (NMR) imaging, we determined that the electrode potential regulated the diffusivity and porosity of the microbial mats. Both porosity and diffusivity were higher in the CAT mats than in the AN mats. We also used NMR spectroscopy for high-resolution quantitative metabolite analysis and found that the CAT mats had significantly higher concentrations of osmoprotectants such as betaine and trehalose. Subsequently, we performed amplicon sequencing across the V4 region of the 16S rRNA gene of incubated mats to understand the impact of electrode potential on microbial community structure. These data suggested that variation in the

  2. Approximate equations of state in two-temperature plasma mixtures

    SciTech Connect

    Ramshaw, John D.; Cook, Andrew W.

    2014-02-15

    Approximate thermodynamic state relations for multicomponent atomic and molecular gas mixtures are often constructed by artificially partitioning the mixture into its constituent materials and requiring the separated materials to be in temperature and pressure equilibrium. Iterative numerical algorithms have been employed to enforce this equilibration and compute the resulting approximate state relations in single-temperature mixtures. In partially ionized gas mixtures, there is both theoretical and empirical evidence that equilibrating the chemical potentials, number densities, or partial pressures of the free electrons is likely to produce more accurate results than equilibrating the total pressures. Moreover, in many situations of practical interest the free electrons and heavy particles have different temperatures. In this paper, we present a generalized algorithm for equilibrating the heavy-particle and electron temperatures and a third user-specified independent thermodynamic variable in a two-temperature plasma mixture. Test calculations based on the equilibration of total pressure vs. electron pressure are presented for three different mixtures.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Importance of the tuning of band position in optimizing the electronic coupling and photocatalytic activity of nanocomposite

    SciTech Connect

    Jin, Xiaoyan; Mok, Eun Kyung; Baek, Ji-Won; Park, Sang-Hyun; Hwang, Seong-Ju

    2015-10-15

    The electronic coupling and photocatalytic activity of Ag{sub 2}CO{sub 3}–TiO{sub 2} nanocomposite can be optimized by the fine-tuning of the band position of titanium oxide with nitrogen doping. The increase of the valence band energy of TiO{sub 2} by N-doping leads not only to the enhanced absorption of visible light but also to the promoted hole transfer from Ag{sub 2}CO{sub 3} to TiO{sub 2}, resulting in the efficient spatial separation of photogenerated electrons and holes. While the undoped Ag{sub 2}CO{sub 3}–TiO{sub 2} nanocomposite shows an inferior photocatalytic activity to the pure Ag{sub 2}CO{sub 3}, the photocatalyst performance of N-doped nanocomposite is better than those of Ag{sub 2}CO{sub 3} and undoped Ag{sub 2}CO{sub 3}–TiO{sub 2} nanocomposite. This observation underscores a significant enhancement of the photocatalytic activity of nanocomposite upon N-doping, a result of enhanced electronic coupling between the hybridized species. The present results clearly demonstrate the importance of the fine-tuning of band position in optimizing the photocatalytic activity of hybrid-type photocatalysts. - Highlights: • The band position of Ag{sub 2}CO{sub 3}–TiO{sub 2} can be effectively tailored by nitrogen doping. • The N-doping leads to the improvement of charge separation. • The N-doped Ag{sub 2}CO{sub 3}–TiO{sub 2} shows high photocatalytic activity.

  9. Magnus approximation in neutrino oscillations

    NASA Astrophysics Data System (ADS)

    Acero, Mario A.; Aguilar-Arevalo, Alexis A.; D'Olivo, J. C.

    2011-04-01

    Oscillations between active and sterile neutrinos remain as an open possibility to explain some anomalous experimental observations. In a four-neutrino (three active plus one sterile) mixing scheme, we use the Magnus expansion of the evolution operator to study the evolution of neutrino flavor amplitudes within the Earth. We apply this formalism to calculate the transition probabilities from active to sterile neutrinos with energies of the order of a few GeV, taking into account the matter effect for a varying terrestrial density.

  10. When Density Functional Approximations Meet Iron Oxides.

    PubMed

    Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

    2016-10-11

    Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe2O3, Fe3O4, and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.

  11. Nonlinear amplitude approximation for bilinear systems

    NASA Astrophysics Data System (ADS)

    Jung, Chulwoo; D'Souza, Kiran; Epureanu, Bogdan I.

    2014-06-01

    An efficient method to predict vibration amplitudes at the resonant frequencies of dynamical systems with piecewise-linear nonlinearity is developed. This technique is referred to as bilinear amplitude approximation (BAA). BAA constructs a single vibration cycle at each resonant frequency to approximate the periodic steady-state response of the system. It is postulated that the steady-state response is piece-wise linear and can be approximated by analyzing the response over two time intervals during which the system behaves linearly. Overall the dynamics is nonlinear, but the system is in a distinct linear state during each of the two time intervals. Thus, the approximated vibration cycle is constructed using linear analyses. The equation of motion for analyzing the vibration of each state is projected along the overlapping space spanned by the linear mode shapes active in each of the states. This overlapping space is where the vibratory energy is transferred from one state to the other when the system switches from one state to the other. The overlapping space can be obtained using singular value decomposition. The space where the energy is transferred is used together with transition conditions of displacement and velocity compatibility to construct a single vibration cycle and to compute the amplitude of the dynamics. Since the BAA method does not require numerical integration of nonlinear models, computational costs are very low. In this paper, the BAA method is first applied to a single-degree-of-freedom system. Then, a three-degree-of-freedom system is introduced to demonstrate a more general application of BAA. Finally, the BAA method is applied to a full bladed disk with a crack. Results comparing numerical solutions from full-order nonlinear analysis and results obtained using BAA are presented for all systems.

  12. Activity of upper electron-excited states in bioluminescence of coelenterates

    NASA Astrophysics Data System (ADS)

    Belogurova, N. V.; Alieva, R. R.; Kudryasheva, N. S.

    2009-04-01

    The involvement of upper electron-excited states as the primary excited states into bioluminescence of coelenterates was experimentally verified. A series of fluorescent molecules was used as foreign energy acceptors in this bioluminescent reaction. The fluorescent aromatic compounds - pyrene, 2-methoxy-naphtalene, naphthalene, and 1,4-diphenylbutadiene - were selected, with fluorescent state energies ranging from 26,700 to 32,500 cm -1. Excitation of these molecules by Forster singlet-singlet energy transfer from S of bioluminescence emitter and by light absorption were excluded. The weak sensitized fluorescence of three compounds was found in the course of bioluminescent reaction. Energy of the upper electron-excited states of the bioluminescent emitter was located around 31,000 cm -1. Localization of the primary excitation on a carbonyl group of coelenteramide molecule is discussed. Comparison of the primary excitation in bioluminescent processes of coelenterates and bacteria is provided.

  13. 3D Modeling Activity for Novel High Power Electron Guns at SLAC

    SciTech Connect

    Krasnykh, Anatoly

    2003-07-29

    The next generation of powerful electronic devices requires new approaches to overcome the known limitations of existing tube technology. Multi-beam and sheet beam approaches are novel concepts for the high power microwave devices. Direct and indirect modeling methods are being developed at SLAC to meet the new requirements in the 3D modeling. The direct method of solving of Poisson's equations for the multi-beam and sheet beam guns is employed in the TOPAZ 3D tool. The combination of TOPAZ 2D and EGUN (in the beginning) with MAFIA 3D and MAGIC 3D (at the end) is used in an indirect method to model the high power electron guns. Both methods complement each other to get reliable representation of the beam trajectories. Several gun ideas are under consideration at the present time. The collected results of these simulations are discussed.

  14. The physiological links of the increased photosystem II activity in moderately desiccated Porphyra haitanensis (Bangiales, Rhodophyta) to the cyclic electron flow during desiccation and re-hydration.

    PubMed

    Gao, Shan; Niu, Jianfeng; Chen, Weizhou; Wang, Guangce; Xie, Xiujun; Pan, Guanghua; Gu, Wenhui; Zhu, Daling

    2013-09-01

    Photosynthetic electron flow changed considerably during desiccation and re-hydration of the intertidal macroalgae Porphyra haitanensis. Activities of both photosystem (PSI) and photosystem (PSII) increased significantly at moderate desiccation levels. Whereas PSII activity was abolished at an absolute water content (AWC) <24 %, PSI remained active with progressive decreases in AWC to values as low as 16 %. This result suggested that cyclic electron flow around PSI was still active after inactivation of linear electron flow following severe desiccation. Moreover, the PSI activity was restored more rapidly than that of PSII upon re-hydration. Pretreatment of the blades with 3-(3',4'-dichlorophenyl)-1,1-dimethylurea (DCMU) suppressed PSII activity following desiccation to an AWC of ~16 % AWC. Cyclic electron flow around PSI decreased markedly in blades pretreated with DCMU than in blades without pretreatment of DCMU during re-hydration in seawater containing DCMU. All results suggested that the activity of PSII under desiccation conditions plays an important role in the operation of cyclic electron flow during desiccation and its recovery during re-hydration. Therefore, we proposed the PSII activity during desiccation could eventually lead to the accumulation of NADPH, which could serve as electron donor for P700(+) and promote its recovery during re-hydration, thereby favoring the operation of cyclic electron flow.

  15. Confocal laser scanning, scanning electron, and transmission electron microscopy investigation of Enterococcus faecalis biofilm degradation using passive and active sodium hypochlorite irrigation within a simulated root canal model.

    PubMed

    Mohmmed, Saifalarab A; Vianna, Morgana E; Penny, Matthew R; Hilton, Stephen T; Mordan, Nicola; Knowles, Jonathan C

    2017-02-28

    Root canal irrigation is an important adjunct to control microbial infection. The aim of this study was to investigate the effect of 2.5% (wt/vol) sodium hypochlorite (NaOCl) agitation on the removal, killing, and degradation of Enterococcus faecalis biofilm. A total of 45 root canal models were manufactured using 3D printing with each model comprising an 18 mm length simulated root canal of apical size 30 and taper 0.06. E. faecalis biofilms were grown on the apical 3 mm of the models for 10 days. A total of 60 s of 9 ml of 2.5% NaOCl irrigation using syringe and needle was performed, the irrigant was either left stagnant in the canal or agitated using manual (Gutta-percha), sonic, and ultrasonic methods for 30 s. Following irrigation, the residual biofilms were observed using confocal laser scanning, scanning electron, and transmission electron microscopy. The data were analyzed using one-way ANOVA with Dunnett post hoc tests at a level of significance p ≤ .05. Consequence of root canal irrigation indicate that the reduction in the amount of biofilm achieved with the active irrigation groups (manual, sonic, and ultrasonic) was significantly greater when compared with the passive and untreated groups (p < .05). Collectively, finding indicate that passive irrigation exhibited more residual biofilm on the model surface than irrigant agitated by manual or automated (sonic, ultrasonic) methods. Total biofilm degradation and nonviable cells were associated with the ultrasonic group.

  16. Optical spectroscopies of materials from orbital-dependent approximations

    NASA Astrophysics Data System (ADS)

    Dabo, Ismaila; Ferretti, Andrea; Cococcioni, Matteo; Marzari, Nicola

    2013-03-01

    Electronic-structure calculations based upon density-functional theory (DFT) have been fruitful in diverse areas of materials science. Despite their exceptional success and widespread use, a range of spectroscopic properties fall beyond the scope of existing DFT approximations. Failures of DFT calculations in describing electronic and optical phenomena take root in the lack of piecewise linearity of approximate functionals. This known deficiency reverberates negatively on the spectroscopic description of systems involving fractionally occupied or spatially delocalized electronic states, such as donor-acceptor organic heterojunctions and heavy-metal organometallic complexes. In this talk, I will present a class of orbital-dependent density-functional theory (OD-DFT) methods that are derived from a multidensity formulation of the electronic-structure problem and that restore the piecewise linearity of the total energy via Koopmans' theorem. Such OD-DFT electronic-structure approximations are apt at describing full orbital spectra within a few tenths of an electron-volt relative to experimental photoemission spectroscopies and with the additional benefit of providing appreciably improved total energies for molecular systems with fractional occupations.

  17. Determining residual impurities in sapphire by means of electron paramagnetic resonance and nuclear activation analysis

    NASA Astrophysics Data System (ADS)

    Bletskan, D. I.; Bratus', V. Ya.; Luk'yanchuk, A. R.; Maslyuk, V. T.; Parlag, O. A.

    2008-07-01

    Sapphire (α-Al2O3) single crystals grown using the Verneuil and Kyropoulos methods have been analyzed using electron paramagnetic resonance and γ-ray spectroscopy with 12-MeV bremsstrahlung excitation. It is established that uncontrolled impurities in the final sapphire single crystals grown by the Kyropoulos method in molybdenum-tungsten crucibles are supplied both from the initial materials and from the furnace and crucible materials

  18. Spacecraft Heat Rejection Methods: Active and Passive Heat Transfer for Electronic Systems.

    DTIC Science & Technology

    1986-08-29

    Storage in avionics, spacecraft and electronics ,;"ters. Microencapsulated phase change materials (PCMs) in a two-component water SlUrrv- were useo with...capsules was observed in the pumping process. Inaddition, both microencapsulated and pure PCM were used to passively reduce tile tempera- tuo .tremes of...conducted as a Phase I Small Business Innovation Research (SBIR) program to explore the feasibility of using microencapsulated phase change materials (PCM) in

  19. Carbon Nanotube Active-Matrix Backplanes for Conformal Electronics and Sensors

    DTIC Science & Technology

    2011-11-03

    strips;14,15 printed semiconducting nanowires (NWs);1618 and single-walled car- bon nanotubes ( SWNTs ).19,20 Each of these material systems presents...unique opportunities and challenges for large-area electronics. For instance, randomly deposited films of SWNTs are attractive candidates given their...semiconductor and metallic SWNTs .24 In this regard, highly semiconductor-enriched (99%) SWNTs have been recently reported and commercialized through

  20. A report of work activities on the NASA Spacelink public electronic library

    NASA Technical Reports Server (NTRS)

    Smith, Willard A.

    1994-01-01

    NASA Spacelink is a comprehensive electronic data base of NASA and other source educational and informational materials. This service originates at Marshall Space Flight Center (MSFC) in Huntsville, Alabama. This is an education service of NASA Headquarters, through the MSFC Education Office, that first began in February of 1988. The new NASA Spacelink Public Electronic Library was the result of a study conducted to investigate an upgrade or redesign of the original NASA Spacelink. The UNIX Operating System was chosen to be the host operating system for the new NASA Spacelink Public Electronic Library. The UNIX system was selected for this project because of the strengths built into the embedded communication system and for its simple and direct file handling capabilities. The host hardware of the new system is a Sun Microsystems SPARCserver 1000 computer system. The configuration has four 50-MHz SuperSPARC processors with 128 megabytes of shared memory; three SB800 serial ports allowing 24 cable links for phone communications; 4.1 gigabytes of on-line disk storage; and ten (10) CD-ROM drives. Communications devices on the system are sufficient to support the expected number of users through the Internet, the local dial services, long distance dial services; the MSFC PABX, and the NPSS (NASA Packet Switching System) and 1-800 access service for the registered teachers.

  1. Proton and Electron Threshold Energy Measurements for Extravehicular Activity Space Suits. Chapter 2

    NASA Technical Reports Server (NTRS)

    Moyers, M. F.; Nelson, G. D.; Saganti, P. B.

    2003-01-01

    Construction of ISS will require more than 1000 hours of EVA. Outside of ISS during EVA, astronauts and cosmonauts are likely to be exposed to a large fluence of electrons and protons. Development of radiation protection guidelines requires the determination of the minimum energy of electrons and protons that penetrate the suits at various locations. Measurements of the water-equivalent thickness of both US. and Russian EVA suits were obtained by performing CT scans. Specific regions of interest of the suits were further evaluated using a differential range shift technique. This technique involved measuring thickness ionization curves for 6-MeV electron and 155-MeV proton beams with ionization chambers using a constant source-to-detector distance. The thicknesses were obtained by stacking polystyrene slabs immediately upstream of the detector. The thicknesses of the 50% ionizations relative to the maximum ionizations were determined. The detectors were then placed within the suit and the stack thickness adjusted until the 50% ionization was reestablished. The difference in thickness between the 50% thicknesses was then used with standard range-energy tables to determine the threshold energy for penetration. This report provides a detailed description of the experimental arrangement and results.

  2. Total coliphages removal by activated sludge process and their morphological diversity by transmission electron microscopy.

    PubMed

    Jebri, Sihem; Hmaied, Fatma; Yahya, Mariem; Ben Ammar, Aouatef; Hamdi, Moktar

    This study was conducted to isolate phages in treated sewage collected from wastewater treatment plant, and explore their morphological diversity by transmission electron microscopy (TEM). Fates of total bacteriophages and their reduction by biological treatment were also assayed. Phages were isolated using the plaque assay then negatively stained and observed by electron microscope. Electron micrographs showed different types of phages with different shapes and sizes. The majority of viruses found in treated sewage ranged from 30 to 100 nm in capsid diameter. Many of them were tailed, belonging to Siphoviridae, Myoviridae and Podoviridae families. Non-tailed phage particles were also found at a low rate, presumably belonging to Leviviridae or Microviridae families. This study shows the diversity and the abundance of bacteriophages in wastewater after biological treatment. Their persistence in wastewater reused in agriculture should raise concerns about their potential role in controlling bacterial populations in the environment. They should be also included in water treatment quality controlling guidelines as fecal and viral indicators.

  3. Amyloid-beta leads to impaired cellular respiration, energy production and mitochondrial electron chain complex activities in human neuroblastoma cells.

    PubMed

    Rhein, V; Baysang, G; Rao, S; Meier, F; Bonert, A; Müller-Spahn, F; Eckert, A

    2009-09-01

    Evidence suggests that amyloid-beta (Abeta) protein is a key factor in the pathogenesis of Alzheimer's disease (AD) and it has been recently proposed that mitochondria are involved in the biochemical pathway by which Abeta can lead to neuronal dysfunction. Here we investigated the specific effects of Abeta on mitochondrial function under physiological conditions. Mitochondrial respiratory functions and energy metabolism were analyzed in control and in human wild-type amyloid precursor protein (APP) stably transfected human neuroblastoma cells (SH-SY5Y). Mitochondrial respiratory capacity of mitochondrial electron transport chain (ETC) in vital cells was measured with a high-resolution respirometry system (Oxygraph-2k). In addition, we determined the individual activities of mitochondrial complexes I-IV that compose ETC and ATP cellular levels. While the activities of complexes I and II did not change between cell types, complex IV activity was significantly reduced in APP cells. In contrast, activity of complex III was significantly enhanced in APP cells, as compensatory response in order to balance the defect of complex IV. However, this compensatory mechanism could not prevent the strong impairment of total respiration in vital APP cells. As a result, the respiratory control ratio (state3/state4) together with ATP production decreased in the APP cells in comparison with the control cells. Chronic exposure to soluble Abeta protein may result in an impairment of energy homeostasis due to a decreased respiratory capacity of mitochondrial electron transport chain which, in turn, may accelerate neurons demise.

  4. Comparative analysis of cyanobacterial and plant peroxiredoxins and their electron donors: peroxidase activity and susceptibility to overoxidation.

    PubMed

    Lindahl, Marika; Cejudo, Francisco Javier

    2013-01-01

    Peroxiredoxins (Prxs) are peroxidases that use thiol-based catalytic mechanisms implying redox-active cysteines. The different Prx families have homologs in all photosynthetic organisms, including plants, algae, and cyanobacteria. However, recent studies show that the physiological reduction systems that provide Prxs with reducing equivalents to sustain their activities differ considerably between cyanobacterial strains. Thus, for example, the filamentous cyanobacterium Anabaena sp. PCC 7120 is similar to the chloroplast in that it possesses an abundant 2-Cys Prx, which receives electrons from the NADPH-dependent thioredoxin reductase C (NTRC). In contrast, the unicellular cyanobacterium Synechocystis sp. PCC 6803, which lacks NTRC, has little 2-Cys Prx but high amounts of PrxII and 1-Cys Prx. The characterization of cyanobacterial Prxs and their electron donors relies on straightforward enzymatic assays and tools to study the physiological relevance of these systems. Here, we present methods to measure peroxidase activities in vitro and peroxide decomposition in vivo. Several approaches to detect overoxidation of the active site cysteine in cyanobacterial 2-Cys Prxs are also described.

  5. Strain and water effects on the electronic structure and chemical activity of in-plane graphene/silicene heterostructure

    NASA Astrophysics Data System (ADS)

    Kistanov, Andrey A.; Cai, Yongqing; Zhang, Yong-Wei; Dmitriev, Sergey V.; Zhou, Kun

    2017-03-01

    By using first-principles calculations, the electronic structure of planar and strained in-plane graphene/silicene heterostructure is studied. The heterostructure is found to be metallic in a strain range from  ‑7% (compression) to  +7% (tension). The effect of compressive/tensile strain on the chemical activity of the in-plane graphene/silicene heterostructure is examined by studying its interaction with the H2O molecule. It shows that compressive/tensile strain is able to increase the binding energy of H2O compared with the adsorption on a planar surface, and the charge transfer between the water molecule and the graphene/silicene sheet can be modulated by strain. Moreover, the presence of the boron-nitride (BN)-substrate significantly influences the chemical activity of the graphene/silicene heterostructure upon its interaction with the H2O molecule and may cause an increase/decrease of the charge transfer between the H2O molecule and the heterostructure. These findings provide insights into the modulation of electronic properties of the in-plane free-standing/substrate-supported graphene/silicene heterostructure, and render possible ways to control its electronic structure, carrier density and redox characteristics, which may be useful for its potential applications in nanoelectronics and gas sensors.

  6. Effect of template-induced surface species on electronic structure and photocatalytic activity of g-C3N4

    NASA Astrophysics Data System (ADS)

    Shen, Yu; Guo, Xiaojuan; Bo, Xiangkun; Wang, Yongzheng; Guo, Xiangke; Xie, Mingjiang; Guo, Xuefeng

    2017-02-01

    In view of the fact that the photocatalytic activity of graphitic carbon nitride (g-C3N4) is greatly influenced by its electronic structure, herein, effect of templates induced surface species variation on the electronic structure and photocatalytic activity of the templated g-C3N4 was investigated. By mixing the precursor of cyanamide with different templates (SiO2, Al2O3 and template-free) in the preparation of graphitic carbon nitride (g-C3N4), carbon nitrides with different surface species were obtained. The obtained carbon nitride (g-C3N4-Si) templated by SiO2 nanoparticles exhibits enlarged band gap (3.26 eV) and enhanced photo-degradation ability towards Methyl Orange (MO) compared to that of bulk g-C3N4 (2.67 eV) synthesized from direct condensation/carbonization of melamine and Al2O3-templated g-C3N4-Al (2.76 eV). Detailed characterizations confirm that the introduction of templates in the synthesis process resulted in more non-graphitic species (sp3sbnd Csbnd Csbnd and sbnd NHx) on the surface of the derived carbon nitrides, exerting remarkable effect on the electronic structure and photocatalytic performance.

  7. Modeling the Effect of External Carbon Source Addition under Different Electron Acceptor Conditions in Biological Nutrient Removal Activated Sludge Systems.

    PubMed

    Hu, Xiang; Wisniewski, Kamil; Czerwionka, Krzysztof; Zhou, Qi; Xie, Li; Makinia, Jacek

    2016-02-16

    The aim of this study was to expand the International Water Association Activated Sludge Model No. 2d (ASM2d) to predict the aerobic/anoxic behavior of polyphosphate accumulating organisms (PAOs) and "ordinary" heterotrophs in the presence of different external carbon sources and electron acceptors. The following new aspects were considered: (1) a new type of the readily biodegradable substrate, not available for the anaerobic activity of PAOs, (2) nitrite as an electron acceptor, and (3) acclimation of "ordinary" heterotrophs to the new external substrate via enzyme synthesis. The expanded model incorporated 30 new or modified process rate equations. The model was evaluated against data from several, especially designed laboratory experiments which focused on the combined effects of different types of external carbon sources (acetate, ethanol and fusel oil) and electron acceptors (dissolved oxygen, nitrate and nitrite) on the behavior of PAOs and "ordinary" heterotrophs. With the proposed expansions, it was possible to improve some deficiencies of the ASM2d in predicting the behavior of biological nutrient removal (BNR) systems with the addition of external carbon sources, including the effect of acclimation to the new carbon source.

  8. Regulation of electron transfer processes affects phototrophic mat structure and activity

    DOE PAGES

    Ha, Phuc T.; Renslow, Ryan S.; Atci, Erhan; ...

    2015-09-03

    Phototrophic microbial mats are among the most diverse ecosystems in nature. These systems undergo daily cycles in redox potential caused by variations in light energy input and metabolic interactions among the microbial species. In this work, solid electrodes with controlled potentials were placed under mats to study the electron transfer processes between the electrode and the microbial mat. The phototrophic microbial mat was harvested from Hot Lake, a hypersaline, epsomitic lake located near Oroville (Washington, USA). We operated two reactors: graphite electrodes were polarized at potentials of -700 mVAg/AgCl [cathodic (CAT) mat system] and +300 mVAg/AgCl [anodic (AN) mat system]more » and the electron transfer rates between the electrode and mat were monitored. We observed a diel cycle of electron transfer rates for both AN and CAT mat systems. Interestingly, the CAT mats generated the highest reducing current at the same time points that the AN mats showed the highest oxidizing current. To characterize the physicochemical factors influencing electron transfer processes, we measured depth profiles of dissolved oxygen (DO) and sulfide in the mats using microelectrodes. We further demonstrated that the mat-to-electrode and electrode-to-mat electron transfer rates were light- and temperature-dependent. Using nuclear magnetic resonance (NMR) imaging, we determined that the electrode potential regulated the diffusivity and porosity of the microbial mats. Both porosity and diffusivity were higher in the CAT mats than in the AN mats. We also used NMR spectroscopy for high-resolution quantitative metabolite analysis and found that the CAT mats had significantly higher concentrations of osmoprotectants such as betaine and trehalose. Subsequently, we performed amplicon sequencing across the V4 region of the 16S rRNA gene of incubated mats to understand the impact of electrode potential on microbial community structure. In conclusion, these data suggested that

  9. Regulation of electron transfer processes affects phototrophic mat structure and activity

    SciTech Connect

    Ha, Phuc T.; Renslow, Ryan S.; Atci, Erhan; Reardon, Patrick N.; Lindemann, Stephen R.; Fredrickson, James K.; Call, Douglas R.; Beyenal, Haluk

    2015-09-03

    Phototrophic microbial mats are among the most diverse ecosystems in nature. These systems undergo daily cycles in redox potential caused by variations in light energy input and metabolic interactions among the microbial species. In this work, solid electrodes with controlled potentials were placed under mats to study the electron transfer processes between the electrode and the microbial mat. The phototrophic microbial mat was harvested from Hot Lake, a hypersaline, epsomitic lake located near Oroville (Washington, USA). We operated two reactors: graphite electrodes were polarized at potentials of -700 mVAg/AgCl [cathodic (CAT) mat system] and +300 mVAg/AgCl [anodic (AN) mat system] and the electron transfer rates between the electrode and mat were monitored. We observed a diel cycle of electron transfer rates for both AN and CAT mat systems. Interestingly, the CAT mats generated the highest reducing current at the same time points that the AN mats showed the highest oxidizing current. To characterize the physicochemical factors influencing electron transfer processes, we measured depth profiles of dissolved oxygen (DO) and sulfide in the mats using microelectrodes. We further demonstrated that the mat-to-electrode and electrode-to-mat electron transfer rates were light- and temperature-dependent. Using nuclear magnetic resonance (NMR) imaging, we determined that the electrode potential regulated the diffusivity and porosity of the microbial mats. Both porosity and diffusivity were higher in the CAT mats than in the AN mats. We also used NMR spectroscopy for high-resolution quantitative metabolite analysis and found that the CAT mats had significantly higher concentrations of osmoprotectants such as betaine and trehalose. Subsequently, we performed amplicon sequencing across the V4 region of the 16S rRNA gene of incubated mats to understand the impact of electrode potential on microbial community structure. In conclusion, these data suggested

  10. Effects of pharmaceutical products and municipal wastewaters on temperature-dependent mitochondrial electron transport activity in Elliptio complanata mussels.

    PubMed

    Gagné, F; Blaise, C; André, C; Salazar, M

    2006-08-01

    The advent of global warming has given rise to the issue on how temperature impacts the susceptibility of ectothermic organisms to pollution. The purpose of this study was to examine the effects of pharmaceutical products and domestic wastewaters on temperature-dependent mitochondrial electron transport activity in the freshwater mussel Elliptio complanata. Mitochondria from mussels were freshly prepared and exposed to increasing concentrations of various pharmaceutical products known to be found in municipal effluents for 30 min at 4, 12 and 20 degrees C. Electron transport activity as well as lipid peroxidation and DNA strand breaks were determined in the mitochondria. Next, mussels were placed in the aeration lagoons of two municipal wastewater treatment plants for 30 days. Mitochondrial electron transport (MET), temperature-dependent MET (MET(T)) and lipid peroxidation in gonad were then determined. The results show that all products were able to increase MET activity, but at two different ranges of threshold concentration. Certain pharmaceutical products (i.e., ibuprofen, cotinine, fluoxetine, coprostanol and trimethoprim) increased MET(T) at a lower threshold concentration than observed at 20 degrees C. Products of lesser potency in reducing lipid peroxidation were those that produced more DNA strand breaks in mitochondria. Both MET and MET(T) were significantly increased in mussels exposed to aeration lagoon effluents. Lipid peroxidation was also increased in the gonad and was significantly correlated with MET and MET(T) activities. The data indicate that pharmaceutical products and municipal effluents increase respiration rates in isolated mitochondria, such that interaction with temperature could enhance the susceptibility of mitochondrial energy production and oxidative stress in environments contaminated by domestic wastewater.

  11. 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) .

  12. 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.

  13. 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.

  14. Sudden perturbation approximations for interaction of atoms with intense ultrashort electromagnetic pulses

    NASA Astrophysics Data System (ADS)

    Lugovskoy, Andrey; Bray, Igor

    2015-12-01

    The response of an atom to the action of a pulse shorter than the Kepler period of the optically-active electron is often treated analytically using the sudden-perturbation approximation (SPA). It relies on the truncation of the evolution operator expansion in a series over the dimensionless parameter ɛ sys τ L, where ɛ sys is the system-dependent characteristic energy and τ L is the pulse duration. We examine the SPA with the use of a basis-based solution of the time-dependent Schrödinger equation (TDSE) for the case of a hydrogen atom interacting with two different types of ultrashort pulses, a half-cycle pulse and a few-cycle pulse. The length-gauge form of the electron-field interaction potential is used. The SPA transition probabilities are shown to deviate slightly but systematically from the correct values for the positive-energy states in the region where the sudden-perturbation condition is violated. It is shown that the SPA expectation value of the electron displacement as a function of time differ qualitatively from what follows from the ab initio TDSE solution. Nevertheless, the SPA is shown to be a good approximation for the description of the expectation value of the electron momentum.

  15. The interaction of two nonplanar solitary waves in electron-positron-ion plasmas: An application in active galactic nuclei

    SciTech Connect

    EL-Labany, S. K.; Khedr, D. M.; El-Shamy, E. F.; Sabry, R.

    2013-01-15

    In the present research paper, the effect of bounded nonplanar (cylindrical and spherical) geometry on the interaction between two nonplanar electrostatic solitary waves (NESWs) in electron-positron-ion plasmas has been studied. The extended Poincare-Lighthill-Kuo method is used to obtain nonplanar phase shifts after the interaction of the two NESWs. This study is a first attempt to investigate nonplanar phase shifts and trajectories for NESWs in a two-fluid plasma (a pair-plasma) consisting of electrons and positrons, as well as immobile background positive ions in nonplanar geometry. The change of phase shifts and trajectories for NESWs due to the effect of cylindrical geometry, spherical geometry, the physical processes (either isothermal or adiabatic), and the positions of two NESWs are discussed. The present investigation may be beneficial to understand the interaction between two NESWs that may occur in active galactic nuclei.

  16. Room-temperature bonding method for polymer substrate of flexible electronics by surface activation using nano-adhesion layers

    NASA Astrophysics Data System (ADS)

    Matsumae, Takashi; Fujino, Masahisa; Suga, Tadatomo

    2015-10-01

    A sealing method for polymer substrates to be used in flexible electronics is studied. For this application, a low-temperature sealing method that achieves flexible bonding of inorganic bonding material is required, but no conventional technique satisfies these requirements simultaneously. In this study, a new polymer bonding method using thin Si and Fe layers and the surface activated bonding (SAB) method are applied to bond poly(ethylene naphthalate) (PEN) films to each other. PEN films can be bonded via the proposed method without voids at room temperature, and the bonded samples are bendable. The adhesion strength of the bonded samples is so strong that fracture occurs in the polymer bulk rather than at the bond interface. Investigations of the bonded samples by transmission electron microscopy (TEM) and Fourier-transform infrared spectroscopy (FTIR) reveal that bonding is achieved by chemical interactions between the polymer surface and deposited atoms.

  17. Characterizing mechanisms of extracellular electron transport in sulfur and iron-oxidizing electrochemically active bacteria isolated from marine sediments

    NASA Astrophysics Data System (ADS)

    Rowe, A. R.; Bird, L. J.; Lam, B. R.; Nealson, K. H.

    2014-12-01

    Lithotrophic reactions, including the oxidation of mineral species, are often difficult to detect in environmental systems. This could be due to the nature of substrate or metabolite quantification or the rapid consumption of metabolic end products or intermediates by proximate biological or abiotic processes. Though recently genetic markers have been applied to detecting these processes in environmental systems, our knowledge of lithotrophic markers are limited to those processes catalyzed by organisms that have been cultured and physiologically characterized. Here we describe the use of electrochemical enrichment techniques to isolate marine sediment-dwelling microbes capable of the oxidation or insoluble forms of iron and sulfur including both the elemental species. All the organisms isolated fall within the Alphaproteobacteria and Gammaproteobacteria and are capable of acquiring electrons from an electrode while using either oxygen or nitrate as a terminal electron acceptor. Electrochemical analysis of these microbes has demonstrated that, though they have similar geochemical abilities (either sulfur or iron oxidation), they likely utilize different biochemical mechanisms demonstrated by the variability in dominant electron transfer modes or interactions (i.e., biofilm, planktonic or mediator facilitated interactions) and the wide range of midpoint potentials observed for dominant redox active cellular components (ranging from -293 to +50 mV vs. Ag/AgCl). For example, organisms isolated on elemental sulfur tended to have higher midpoint potentials than iron-oxidizing microbes. A variety of techniques are currently being applied to understanding the different mechanisms of extracellular electron transport for oxidizing an electrode or corresponding insoluble electron donor including both genomic and genetic manipulation experiments. The insight gained from these experiments is not limited to the physiology of the organisms isolated but will also aid in

  18. Characterization of reduced and oxidized dopamine and 3,4-dihydrophenylacetic acid, on brain mitochondrial electron transport chain activities.

    PubMed

    Gautam, Alpa H; Zeevalk, Gail D

    2011-07-01

    Loss of dopamine (DA) homeostasis may be a contributing factor to cell damage in Parkinson's disease (PD). Past studies showing deleterious effects of DA on mitochondrial function, however, have been inconsistent raising questions about mitochondria as a downstream target for DA. Issues such as the dopamine species i.e., reduced or oxidized, time of exposure and the effect of major metabolites such as 3,4-dihydrophenylacetic acid (DOPAC) may contribute to the disparate findings. The present study used isolated, lysed rat brain mitochondria to characterize the effects of oxidized or reduced DA and DOPAC on complex activities of the electron transport chain (ETC). Time of exposure and quantitation of reduced or oxidized catachols for DA and DOPAC were monitored for all experiments. Reduced DA and DOPAC with or without a 30min preincubation had no affect on NADH oxidase activity which monitors the activities of complexes I, III and IV. Complex II activity was inhibited by reduced DA (≥500μM), but not by reduced DOPAC and was significantly attenuated by SOD suggesting reactive oxygen species involvement. In contrast, fully oxidized DA and DOPAC dose dependently inhibited NADH oxidase, complex I and complex III activities with IC(50s) in the 50-200μM range. No preincubation was required for inhibition with the catechols when they were fully oxidized. Oxidized DA inhibited complex I only when exposure occurred during stimulated electron flow, suggesting covalent binding of quinones to proteins within active sites of the complex. In intact, well coupled mitochondria, extramitochondrial DA was shown to access the mitochondrial matrix in a dose, time and energy-dependent fashion. The findings suggest that many of the reported inconsistencies with regards to the effects of DA and DOPAC on ETC function can be attributed to the oxidized state of the catechol at the time of exposure. In addition, the findings provide possible downstream targets for DA that could contribute

  19. Chemical activation of molecules by metals: Experimental studies of electron distributions and bonding

    SciTech Connect

    Lichtenberger, D.L.

    1991-10-01

    The formal relationship between measured molecular ionization energies and thermodynamic bond dissociation energies has been developed into a single equation which unifies the treatment of covalent bonds, ionic bonds, and partially ionic bonds. This relationship has been used to clarify the fundamental thermodynamic information relating to metal-hydrogen, metal-alkyl, and metal-metal bond energies. We have been able to obtain a direct observation and measurement of the stabilization energy provided by the agostic interaction of the C-H bond with the metal. The ionization energies have also been used to correlate the rates of carbonyl substitution reactions of ({eta}{sup 5}-C{sub 5}H{sub 4}X)Rh(CO){sub 2} complexes, and to reveal the electronic factors that control the stability of the transition state. The extent that the electronic features of these bonding interactions transfer to other chemical systems is being investigated in terms of the principle of additivity of ligand electronic effects. Specific examples under study include metal- phosphines, metal-halides, and metallocenes. Especially interesting has been the recent application of these techniques to the characterization of the soccer-ball shaped C{sub 60} molecule, buckminsterfullerene, and its interaction with a metal surface. The high-resolution valence ionizations in the gas phase reveal the high symmetry of the molecule, and studies of thin films of C{sub 60} reveal weak intermolecular interactions. Scanning tunneling and atomic force microscopy reveal the arrangement of spherical molecules on gold substrates, with significant delocalization of charge from the metal surface. 21 refs.

  20. A Brief Overview of NASA Glenn Research Center Sensor and Electronics Activities

    NASA Technical Reports Server (NTRS)

    Hunter, Gary W.

    2012-01-01

    Aerospace applications require a range of sensing technologies. There is a range of sensor and sensor system technologies being developed using microfabrication and micromachining technology to form smart sensor systems and intelligent microsystems. Drive system intelligence to the local (sensor) level -- distributed smart sensor systems. Sensor and sensor system development examples: (1) Thin-film physical sensors (2) High temperature electronics and wireless (3) "lick and stick" technology. NASA GRC is a world leader in aerospace sensor technology with a broad range of development and application experience. Core microsystems technology applicable to a range of application environmentS.

  1. Counting electrons on supported nanoparticles.

    PubMed

    Lykhach, Yaroslava; Kozlov, Sergey M; Skála, Tomáš; Tovt, Andrii; Stetsovych, Vitalii; Tsud, Nataliya; Dvořák, Filip; Johánek, Viktor; Neitzel, Armin; Mysliveček, Josef; Fabris, Stefano; Matolín, Vladimír; Neyman, Konstantin M; Libuda, Jörg

    2016-03-01

    Electronic interactions between metal nanoparticles and oxide supports control the functionality of nanomaterials, for example, the stability, the activity and the selectivity of catalysts. Such interactions involve electron transfer across the metal/support interface. In this work we quantify this charge transfer on a well-defined platinum/ceria catalyst at particle sizes relevant for heterogeneous catalysis. Combining synchrotron-radiation photoelectron spectroscopy, scanning tunnelling microscopy and density functional calculations we show that the charge transfer per Pt atom is largest for Pt particles of around 50 atoms. Here, approximately one electron is transferred per ten Pt atoms from the nanoparticle to the support. For larger particles, the charge transfer reaches its intrinsic limit set by the support. For smaller particles, charge transfer is partially suppressed by nucleation at defects. These mechanistic and quantitative insights into charge transfer will help to make better use of particle size effects and electronic metal-support interactions in metal/oxide nanomaterials.

  2. Effect of magnesium ions on the activity of the cytosolic NADH/cytochrome c electron transport system.

    PubMed

    La Piana, Gianluigi; Gorgoglione, Vincenza; Laraspata, Daniela; Marzulli, Domenico; Lofrumento, Nicola E

    2008-12-01

    Cytochrome c (cyto-c), added to isolated mitochondria, activates the oxidation of extramitochondrial NADH and the generation of a membrane potential, both linked to the activity of the cytosolic NADH/cyto-c electron transport pathway. The data presented in this article show that the protective effect of magnesium ions on the permeability of the mitochondrial outer membrane, supported by previously published data, correlates with the finding that, in hypotonic but not isotonic medium, magnesium promotes a differential effect on both the additional release of endogenous cyto-c and on the increased rate of NADH oxidation, depending on whether it is added before or after the mitochondria. At the same time, magnesium prevents or almost completely removes the binding of exogenously added cyto-c. We suggest that, in physiological low-amplitude swelling, magnesium ions may have the function, together with other factors, of modulating the amount of cyto-c molecules transferred from the mitochondrial intermembrane space into the cytosol, required for the correct execution of the apoptotic programme and/or the activation of the NADH/cyto-c electron transport pathway.

  3. SYSTEMATIC SCANNING ELECTRON MICROSCOPY TECHNIQUE FOR EVALUATING COMBINED BIOLOIGCAL/GRANULAR ACTIVATED CARBON TREATMENT PROCESSES

    EPA Science Inventory

    A systematic scanning election microscope analytical technique has been developed to examine granular activated carbon used a a medium for biomass attachment in liquid waste treatment. The procedure allows for the objective monitoring, comparing, and trouble shooting of combined ...

  4. Facilitated extracellular electron transfer of Shewanella loihica PV-4 by antimony-doped tin oxide nanoparticles as active microelectrodes

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaojian; Liu, Huan; Wang, Jinrong; Ren, Guangyuan; Xie, Beizhen; Liu, Hong; Zhu, Ying; Jiang, Lei

    2015-11-01

    Dissimilatory metal reducing bacteria are capable of extracellular electron transfer (EET) to insoluble metal oxides as external electron acceptors for their anaerobic respiration, which is recognized as an important energy-conversion process in natural and engineered environments, such as in mineral cycling, bioremediation, and microbial fuel/electrolysis cells. However, the low EET efficiency remains one of the major bottlenecks for its practical application. We report firstly that the microbial current generated by Shewanella loihica PV-4 (S. loihica PV-4) could be greatly improved that is up to ca. 115 fold, by adding antimony-doped tin oxide (ATO) nanoparticles in the electrochemical reactor. The results demonstrate that the biocompatible, electrically conductive ATO nanoparticles acted as active microelectrodes could facilitate the formation of a cells/ATO composite biofilm and the reduction of the outer membrane c-type cytochromes (OM c-Cyts) that are beneficial for the electron transfer from cells to electrode. Meanwhile, a synergistic effect between the participation of OM c-Cyts and the accelerated EET mediated by cell-secreted flavins may play an important role for the enhanced current generation in the presence of ATO nanoparticles. Moreover, it is worth noting that the TCA cycle in S. loihica PV-4 cells is activated by adding ATO nanoparticles, even if the potential is poised at +0.2 V, thereby also improving the EET process. The results presented here may provide a simple and effective strategy to boost the EET of S. loihica PV-4 cells, which is conducive to providing potential applications in bioelectrochemical systems.Dissimilatory metal reducing bacteria are capable of extracellular electron transfer (EET) to insoluble metal oxides as external electron acceptors for their anaerobic respiration, which is recognized as an important energy-conversion process in natural and engineered environments, such as in mineral cycling, bioremediation, and

  5. Modified Faddeev treatment of electron capture

    SciTech Connect

    Alston, S. |

    1996-09-01

    The Faddeev multiple-scattering formalism in second order is modified to treat lower projectile energies. The electronic part of the amplitude is evaluated using a Hartree-Fock approximation to the helium wave function and a consistent screened target potential for the active electron. Off-energy-shell scattering states appearing in the electronic part of the full amplitude are corrected for loss of normalization. The high velocity Faddeev nuclear-scattering contribution is normalized to the eikonally transformed electronic amplitude at large angles. An application to proton-helium collisions at 293 keV shows good agreement with the experimental data. The effects of the various approximations are studied. {copyright} {ital 1996 The American Physical Society.}

  6. Auroral electrodynamics I: 1. preliminary electron density profile and 2. vehicle potential changes during an active beam experiment. Memorandum report

    SciTech Connect

    Walker, D.N.; Holmes, J.C.; Szuszczewicz, E.P.

    1980-05-19

    The report presents preliminary findings obtained by a pulsed plasma probe aboard a payload launched by a Terrier-Malemute sounding rocket from the Poker Flat Research Range. Results are outlined both during passive and active (i.e., an Argon plasma gun) experiments. Modifications to the design of the pulsed probe circuitry which allow tracking of the vehicle potential are described. The vehicle potential deduced from the analog records is plotted during times of interest (gun pulsing periods). An electron density profile with gun pulsing times indicated is also provided.

  7. Enzyme-immobilized SiO2-Si electrode: Fast interfacial electron transfer with preserved enzymatic activity

    NASA Astrophysics Data System (ADS)

    Wang, Gang; Yau, Siu-Tung

    2005-12-01

    The enzyme, glucose oxidase (GOx), is immobilized using electrostatic interaction on the native oxide of heavily doped n-type silicon. Voltammetric measurement shows that the immobilized GOx gives rise to a very fast enzyme-silicon interfacial electron transfer rate constant of 7.9s-1. The measurement also suggests that the enzyme retains its native conformation when immobilized on the silicon surface. The preserved native conformation of GOx is further confirmed by testing the enzymatic activity of the immobilized GOx using glucose. The GOx-immobilized silicon is shown to behave as a glucose sensor that detects glucose with concentrations as low as 50μM.

  8. Improving students' understanding by using on-going education research to refine active learning activities in a first-year electronics course

    NASA Astrophysics Data System (ADS)

    Peter Mazzolini, Alexander; Arthur Daniel, Scott

    2016-05-01

    Interactive Lecture Demonstrations (ILDs) have been used across introductory university physics as a successful active learning (AL) strategy to improve students' conceptual understanding. We have developed ILDs for more complex topics in our first-year electronics course. In 2006 we began developing ILDs to improve students' conceptual understanding of Operational Amplifiers (OAs) and negative feedback in amplification circuits. The ILDs were used after traditional lecture instruction to help students consolidate their understanding. We developed a diagnostic test, to be administered to students both before and after the ILDs, as a measure of how effective the ILDs were in improving students' understanding.

  9. Machine-learned approximations to Density Functional Theory Hamiltonians

    NASA Astrophysics Data System (ADS)

    Hegde, Ganesh; Bowen, R. Chris

    2017-02-01

    Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest.

  10. Machine-learned approximations to Density Functional Theory Hamiltonians.

    PubMed

    Hegde, Ganesh; Bowen, R Chris

    2017-02-15

    Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest.

  11. Machine-learned approximations to Density Functional Theory Hamiltonians

    PubMed Central

    Hegde, Ganesh; Bowen, R. Chris

    2017-01-01

    Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest. PMID:28198471

  12. Impact of IUdR on Rat 9L glioma cell survival for 25-35 keV photon-activated auger electron therapy.

    PubMed

    Alvarez, Diane; Hogstrom, Kenneth R; Brown, Thomas A D; Ii, Kenneth L Matthews; Dugas, Joseph P; Ham, Kyungmin; Varnes, Marie E

    2014-12-01

    .01 ± 0.04. First, we found the radioresistant rat 9L glioma cell line exhibited an SER10 due to the Auger effect of 1.35 at (35 keV, 18% IUdR) and an SER10 due to the radiosensitizing effect of 1.40 at (4 MV, 18% IUdR), both significantly less than values for previously reported cell lines. These low individual values emphasize the benefit of their combined value (SER10 of approximately 1.9) for achieving clinical benefit. Second, as expected, we observed that energies below the K-edge of iodine (25 and 30 keV), for which there are L, M and higher shell photoelectric events creating Auger electrons, show no promise for Auger electron therapy. Third, to proceed with future in vivo studies, additional data from 35-65 keV are needed to determine the optimal X-ray energy for IUdR Auger electron therapy. Only then can there be an answer to the question, how well the energy dependence of in vitro survival data supports the potential for photon-activated Auger electron therapy with IUdR in cancer radiotherapy.

  13. Electronic Cereal.

    ERIC Educational Resources Information Center

    Frentrup, Julie R.; Phillips, Donald B.

    1996-01-01

    Describes activities that use Froot Loops breakfast cereal to help students master the concepts of valence electrons and chemical bonding and the implications of the duet and octet rules. Involves students working in groups to create electron dot structures for various compounds. (JRH)

  14. An in situ electron microscopy technique for the study of thermally activated reactions in multilayered materials

    SciTech Connect

    Wall, M.A.; Barbee, T.W. Jr.; Weihs, T.P.

    1995-04-14

    A novel in situ transmission electron microscopy technique for the observation of reaction processes in multilayered materials is reported. The technique involves constant heating rate experiments of multilayered materials in image and diffraction modes. Because the fine scale microstructure of multilayered materials is typically a small fraction of the TEM specimen thickness, realistic comparison of the microstructural evolution with that of similarly processed thick foil samples is possible. Such experiments, when well designed, can provide rapid characterization of phase transformations and stability of nano-structured materials. The results of these experiments can be recorded in both video and micrograph format. The results and limitations of this technique will be shown for the Al/Zr and Al/Monel multilayered systems.

  15. Modular jet impingement assemblies with passive and active flow control for electronics cooling

    DOEpatents

    Zhou, Feng; Dede, Ercan Mehmet; Joshi, Shailesh

    2016-09-13

    Power electronics modules having modular jet impingement assembly utilized to cool heat generating devices are disclosed. The modular jet impingement assemblies include a modular manifold having a distribution recess, one or more angled inlet connection tubes positioned at an inlet end of the modular manifold that fluidly couple the inlet tube to the distribution recess and one or more outlet connection tubes positioned at an outlet end of the modular manifold that fluidly coupling the outlet tube to the distribution recess. The modular jet impingement assemblies include a manifold insert removably positioned within the distribution recess and include one or more inlet branch channels each including an impinging slot and one or more outlet branch channels each including a collecting slot. Further a heat transfer plate coupled to the modular manifold, the heat transfer plate comprising an impingement surface including an array of fins that extend toward the manifold insert.

  16. Photosynthetic carbon reduction and carbon oxidation cycles are the main electron sinks for photosystem II activity during a mild drought.

    PubMed

    Cornic, Gabriel; Fresneau, Chantal

    2002-06-01

    Stomatal closure can explain the inhibition of net CO2 uptake by a leaf subjected to a mild drought: the photosynthetic apparatus appears resistant to lack of water. Changes in both the water content of leaves maintained in a constant environment and the ambient CO2 molar fraction during measurements on well-hydrated leaves lead to similar effects on net CO2 uptake and whole chain electron transport as estimated by leaf chlorophyll fluorescence measurements. In particular, it is shown that photosystem II (PSII) functioning and its regulation are not qualitatively changed during desiccation and that the variations in PSII photochemistry can simply be understood by changes in substrate availability in this condition. Moreover, an analysis of the literature shows that when inhibition of net CO2 uptake by C3 leaves under drought (Phaseolus vulgaris L., Helianthus annus L. and Solanum tuberosum L.) was lower than 80 %, elevated CO2 completely restored the photosynthetic capacity. The CO2 molar fraction in the chloroplasts declines as stomata close in drying leaves. As a consequence, in C3 plants, ribulose-1,5-bisphosphate oxygenation increases and becomes the main sink for photosynthetic electrons. Depending on the prevailing photon flux density, the O2 uptake through photorespiratory activity can entirely replace carbon dioxide as an electron acceptor, or not. The rate of the Mehler reaction remains low and unchanged during desiccation. However, drought could also involve CO2-sensitive modification of the photosynthetic metabolism depending on plant growth conditions and possibly also on plant species.

  17. Synthesis, electronic structure and catalytic activity of ruthenium-iodo-carbonyl complexes with thioether containing NNS donor ligand

    NASA Astrophysics Data System (ADS)

    Jana, Subrata; Jana, Mahendra Sekhar; Biswas, Sujan; Sinha, Chittaranjan; Mondal, Tapan Kumar

    2014-05-01

    The ruthenium carbonyl complexes 1 and 2 with redox noninnocent NNS donor ligand, 1-methyl-2-{(o-thiomethyl)phenylazo}imidazole (L) have been synthesized and characterized by various analytical and spectroscopic (IR, UV-Vis and 1H NMR) techniques. The complexes exhibit a quasi-reversible one electron Ru(II)/Ru(III) oxidation couple at 1.11 V for 1 and 0.76 V for 2 along with two successive one electron ligand reductions. Catalytic activity of the compounds has been investigated to the oxidation of PhCH2OH to PhCHO, 2-butanol (C4H9OH) to 2-butanone, 1-phenylethanol (PhC2H4OH) to acetophenone, cyclopentanol (C5H9OH) to cyclopentanone, cyclohexanol to cyclohexanone, cycloheptanol to cycloheptanone and cycloctanol to cycloctanone using N-methylmorpholine-N-oxide (NMO) as oxidant. The catalytic efficiency of 2 is greater than complex 1 and well correlate with the metal oxidation potential. DFT, NBO and TDDFT calculations in DFT/B3LYP/6-31G(d)/lanL2TZ(f) method are employed to interpret the structural and electronic features of the complexes.

  18. Required conditions for and coincident 1/1-mode activity associated with the nonlocal electron heat transport effect on TFTR

    SciTech Connect

    Kissick, M.W.; Callen, J.D.; Fredrickson, E.D.

    1997-08-01

    A database of 71 distinct and randomly collected cold pulse cases from TFTR is analyzed. Observations show a striking parameter regime cutoff for the presence of nonlocal transient transport and coincident MHD (1/1-mode) activity as well as for changes in the radial speed of the nonlocal transport effect and changes in the sawtooth period. A nontrivial link is demonstrated between electron heat transport and MHD properties through observation of a common cutoff in the parameter n{sub e}(0)/T{sub e}(0){sup 1/2} and a common threshold in injection size for radial speed and sawtooth period changes. Auxiliary heating (via energetic neutral beams) destroys whatever process is responsible for the nonlocal transport effect, unless the discharge contains significant amounts of injected tritium. These observations are preliminary, but they represent important circumstantial evidence for mysterious propagation of changes in some MHD-related phenomenon as being responsible for a large fraction of electron heat transport. This propagation is then probably a function of n{sub e}(0)/T{sub e}(0){sup 1/2}, ion mass, and possibly beam power. An analysis of Ohmic cases shows that the cutoff in n{sub e}(0)/T{sub e}{sup 1/2} indicates the nonlocal transport effects may occur when the electrons are collisionally thermally decoupled from the ions.

  19. Electronic resonance and local field effects on the nonlinear optical activity of H-aggregate-forming stilbazolium amphiphiles

    SciTech Connect

    Xu, Z.; Lu, W.; Bohn, P.W.

    1995-05-04

    Stilbazolium dyes, which form H-aggregates upon condensation at the air-water interface, typically display nonlinear optical (NLO) activity far below what would be predicted on the basis of their large intrinsic molecular hyperpolarizability, {beta}. Three separate hypothesis have been put forward to explain this observation: structural inversion to produce a centrosymmetric head-to-tail structure, local field effects, which act to reduce the effective magnitude of the nonlinear driving field, and changes in electronic structure, which shift the electronic resonance frequencies for the aggregates. Investigation of the linear and nonlinear spectroscopy of the dye 4-(4-dihexadecylaminostyryl)-N-methylpyridinium iodide were performed on a series of samples in which the aggregation state of the structure was changed systematically, but without changing the composition of the film. These experiments show that, for this particular dye, changes in electronic structure upon aggregation comprise the most important factor in determining the reduction in second harmonic generation (SHG) efficiency of the aggregate. 23 refs., 4 figs.

  20. Characteristics of electron cyclotron harmonic waves observed in an active two-point propagation experiment in the ionosphere

    NASA Astrophysics Data System (ADS)

    James, H. G.; Wallis, D. D.

    2008-07-01

    Electrostatic electron cyclotron waves (ECWs), also-called electron Bernstein waves, observed at harmonics nfc of the electron cyclotron frequency fc were transmitted over field-aligned emitter-receiver separations of hundreds of meters in the active rocket experiment OEDIPUS-C. Although the 300-μs rectangular current pulses into the emitting antenna were smoothly maintained during the experiment, the resulting ECW pulses at the receiver exhibited considerable variety in both the time and frequency domains. A full hot-plasma dispersion relation has been applied to ray-tracing investigations to identify the rays that could connect the emitter and receiver in a smoothly varying model of the auroral ionospheric magnetoplasma. Theoretical connecting rays were limited to frequencies extending from 1 to a few kilohertz above 2fc, which was about 2.6 MHz. But the observed pulse spectra extended over a much broader bandwidth, from several kilohertz below nfc to several kilohertz above, for n = 2, 3, and 4. The broadening is interpreted as a consequence of Doppler effect caused by payload motion and backscatter of the ECWs. Field-aligned density irregularities typical of the auroral topside ionosphere or waves nonlinearly induced by the intense near fields of the HEX antenna may act as the scatterers.