WorldWideScience

Sample records for functionality constant electronic

  1. Vertex function of an electron in a constant electromagnetic field

    International Nuclear Information System (INIS)

    Morozov, D.A.; Narozhnyj, N.B.; Ritus, V.I.

    1981-01-01

    The third order with respect to radiation field vertex function for an electron located in a constant crossed field of arbitrary intensity is determined. It is shown that radiative interaction smears out the Airy function which describes the intensity of the interaction between electrons and photons in an external field as a function of the nonconserving momentum component. The qualitative relation Vsup((3)) approximately αchisup(2/3)Vsup((1)) between the third and first order vertex functions is found for large values of the dynamic parameter chi=((eFp)sup(2))sup(1/2)msup(-2). It is also shown that radiative interaction does not alter the order of magnitude of the squared mass of the system transferred at the vertex. The vertex function satisfies the Ward identity modified by the external field [ru

  2. Dissociative electron attachment to ozone: rate constant

    International Nuclear Information System (INIS)

    Skalny, J.D.; Cicman, P.; Maerk, T.D.

    2002-01-01

    The rate constant for dissociative electron attachment to ozone has been derived over the energy range of 0-10 eV by using previously measured cross section data revisited here in regards to discrimination effect occurring during the extraction of ions. The obtained data for both possible channels exhibit the maximum at mean electron energies close to 1 eV. (author)

  3. Electron attachment rate constant measurement by photoemission electron attachment ion mobility spectrometry (PE-EA-IMS)

    International Nuclear Information System (INIS)

    Su, Desheng; Niu, Wenqi; Liu, Sheng; Shen, Chengyin; Huang, Chaoqun; Wang, Hongmei; Jiang, Haihe; Chu, Yannan

    2012-01-01

    Photoemission electron attachment ion mobility spectrometry (PE-EA-IMS), with a source of photoelectrons induced by vacuum ultraviolet radiation on a metal surface, has been developed to study electron attachment reaction at atmospheric pressure using nitrogen as the buffer gas. Based on the negative ion mobility spectra, the rate constants for electron attachment to tetrachloromethane and chloroform were measured at ambient temperature as a function of the average electron energy in the range from 0.29 to 0.96 eV. The experimental results are in good agreement with the data reported in the literature. - Highlights: ► Photoemission electron attachment ion mobility spectrometry (PE-EA-IMS) was developed to study electron attachment reaction. ► The rate constants of electron attachment to CCl 4 and CHCl 3 were determined. ► The present experimental results are in good agreement with the previously reported data.

  4. Electron-muon puzzle and the electromagnetic coupling constant

    International Nuclear Information System (INIS)

    Jehle, H.

    1977-01-01

    On the basis of a heuristic model we argued in an earlier paper (paper C of this series) electric field (and of course the magnetic field, too) of a lepton or of a quark may be formulated in terms of a closed loop of quantized magnetic flux whose alternative forms (''loopforms'') are superposed with probability amplitudes so as to represent the electromagnetic field of that lepton or quark. The Zitterbewegung of a single stationary (''elementary'') particle suggests a kind of quasiextension, which is assumed, in the present theory, to permit concepts of structuralization of the electromagnetic field even for leptons. Mesons and baryons may be represented by linked quantized flux loops, i.e., quark loops (as in paper B). The central problem now (in this paper D) is to formulate those probability-amplitude distributions in terms of wave functions to characterize the internal structure of the lepton or quark in question. As probability-amplitude functions one may choose bases of irreducible representations of the group with respect to which the model is to be invariant. It is seen that this implies the SO(4) group. As both the electron-muon mass ratio and the electromagnetic coupling constant depend, in this flux-quantization model, on the correct formulation of the structuralization of probability-amplitude distributions, we should expect to get an insight into both these puzzles from finding the right probability-amplitude wave functions. Furthermore, it is seen that this same structuralization of probability-amplitude distributions also permits one to estimate the rate of weak interactions, thus relating them to electromagnetic interactions

  5. Dielectric constant and laser beam propagation in an underdense collisional plasma: effects of electron temperature

    International Nuclear Information System (INIS)

    Xia Xiongping; Qin Zhen; Xu Bin; Cai Zebin

    2011-01-01

    Dielectric constant and laser beam propagation in an underdense collisional plasma are investigated, using the wave and dielectric function equations, for their dependence on the electron temperature. Simulation results show that, due to the influence of the ponderomotive force there is a nonlinear variation of electron temperature in an underdense collisional plasma, and this leads to a complicated and interesting nonlinear variation of dielectric constant; this nonlinear variation of dielectric constant directly affects the beam propagation and gives rise to laser beam self-focusing in some spatial-temporal regions; in particular, the beam width and the beam intensity present an oscillatory variation in the self-focusing region. The influence of several parameters on the dielectric function and beam self-focusing is discussed.

  6. Auroal electron distribution function

    International Nuclear Information System (INIS)

    Kaufmann, R.L.; Dusenbery, P.B.; Thomas, B.J.; Arnoldy, R.L.

    1978-01-01

    The electron velocity distribution function is presented in the energy range 25 eV 8 cm/s (E=300 eV) are nearly isotropic in pitch angle throughout the flight. Upgoing electrons show almost no pitch angle dependence beyond 120 0 , and their fluxes decline smoothly as energy increases, with little or no evidence of a plateau. Preliminary results of numerical integrations, to study bulk properties and stability of the plasma are presented

  7. Metal/Polymer Based Stretchable Antenna for Constant Frequency Far-Field Communication in Wearable Electronics

    KAUST Repository

    Hussain, Aftab M.

    2015-10-06

    Body integrated wearable electronics can be used for advanced health monitoring, security, and wellness. Due to the complex, asymmetric surface of human body and atypical motion such as stretching in elbow, finger joints, wrist, knee, ankle, etc. electronics integrated to body need to be physically flexible, conforming, and stretchable. In that context, state-of-the-art electronics are unusable due to their bulky, rigid, and brittle framework. Therefore, it is critical to develop stretchable electronics which can physically stretch to absorb the strain associated with body movements. While research in stretchable electronics has started to gain momentum, a stretchable antenna which can perform far-field communications and can operate at constant frequency, such that physical shape modulation will not compromise its functionality, is yet to be realized. Here, a stretchable antenna is shown, using a low-cost metal (copper) on flexible polymeric platform, which functions at constant frequency of 2.45 GHz, for far-field applications. While mounted on a stretchable fabric worn by a human subject, the fabricated antenna communicated at a distance of 80 m with 1.25 mW transmitted power. This work shows an integration strategy from compact antenna design to its practical experimentation for enhanced data communication capability in future generation wearable electronics.

  8. Electron energy-distribution functions in gases

    International Nuclear Information System (INIS)

    Pitchford, L.C.

    1981-01-01

    Numerical calculation of the electron energy distribution functions in the regime of drift tube experiments is discussed. The discussion is limited to constant applied fields and values of E/N (ratio of electric field strength to neutral density) low enough that electron growth due to ionization can be neglected

  9. Lattice constant measurement from electron backscatter diffraction patterns

    DEFF Research Database (Denmark)

    Saowadee, Nath; Agersted, Karsten; Bowen, Jacob R.

    2017-01-01

    Kikuchi bands in election backscattered diffraction patterns (EBSP) contain information about lattice constants of crystallographic samples that can be extracted via the Bragg equation. An advantage of lattice constant measurement from EBSPs over diffraction (XRD) is the ability to perform local ...

  10. Auto-correlation of velocity-fluctuations and frequency-dependent diffusion constant for hot electrons

    International Nuclear Information System (INIS)

    Roy, M.D.; Nag, B.R.

    1981-01-01

    A method has been developed for determining the auto-correlation functions of the fluctuations in the transverse and the parallel components of hot carrier-velocity in a semiconductor by Monte Carlo simulation. The functions for electrons in InSb are determined by this method for applied electric fields of 50 V/cm, 75 V/cm, and 100 V/cm. With increasing value of the time interval the transverse auto-correlation function fall nearly exponentially to zero, but the parallel function falls sharply to a negative peak, then rises to positive values and finally becomes zero. The interval beyond which the auto-correlation function is zero and the correlation time are also evaluated. The correlation time is found to be approximately 1.6 times the relaxation time calculated from the chord mobility. The effect of the flight sampling time on the value of variance of the displacement, is investigated in terms of the low frequency diffusion constants, determined from the variation of the correlation functions. It is found that the diffusion constants become independent of the sampling time if it is of the order of one hundred times the relaxation time. The frequency-dependent diffusion constants are calculated from the correlation functions. The transverse diffusion constant falls monotonically with frequency for all the field strengths studied. The parallel diffusion constant has similar variation for the lower fields (50 V/cm and 75 V/cm) but it has a peak at about 44 GHz for the field of 100 V/cm. (orig.)

  11. Humidity Buildup in Electronic Enclosures Exposed to Constant Conditions

    DEFF Research Database (Denmark)

    Conseil, Helene; Staliulionis, Zygimantas; Jellesen, Morten Stendahl

    2017-01-01

    Electronic components and devices are exposed to a wide variety of climatic conditions, therefore the protection of electronic devices from humidity is becoming a critical factor in the system design. The ingress of moisture into typical electronic enclosures has been studied with defined paramet....... The moisture buildup inside the enclosure has been simulated using an equivalent RC circuit consisting of variables like controlled resistors and capacitors to describe the diffusivity, permeability, and storage in polymers....

  12. Critical Review of rate constants for reacitons of hydrated electrons

    International Nuclear Information System (INIS)

    Buxton, G.V.; Greenstock, C.L.; Phillips Helman, W.; Ross, A.B.

    1988-01-01

    Kinetic data for the radicals Hx and xOH in aqueous solution,and the corresponding radical anions, xO - and e/sub =/, have been critically reviewed. Reactions of the radicals in aqueous solution have been studied by pulse radiolysis, flash photolysis and other methods. Rate constants for over 3500 reaction are tabulated, including reaction with molecules, ions and other radicals derived from inorganic and organic solutes

  13. Metal/Polymer Based Stretchable Antenna for Constant Frequency Far-Field Communication in Wearable Electronics

    KAUST Repository

    Hussain, Aftab M.; Ghaffar, Farhan A.; Park, Sung I.; Rogers, John A.; Shamim, Atif; Hussain, Muhammad Mustafa

    2015-01-01

    electronics which can physically stretch to absorb the strain associated with body movements. While research in stretchable electronics has started to gain momentum, a stretchable antenna which can perform far-field communications and can operate at constant

  14. Strong coupling constant from Adler function in lattice QCD

    Science.gov (United States)

    Hudspith, Renwick J.; Lewis, Randy; Maltman, Kim; Shintani, Eigo

    2016-09-01

    We compute the QCD coupling constant, αs, from the Adler function with vector hadronic vacuum polarization (HVP) function. On the lattice, Adler function can be measured by the differential of HVP at two different momentum scales. HVP is measured from the conserved-local vector current correlator using nf = 2 + 1 flavor Domain Wall lattice data with three different lattice cutoffs, up to a-1 ≈ 3.14 GeV. To avoid the lattice artifact due to O(4) symmetry breaking, we set the cylinder cut on the lattice momentum with reflection projection onto vector current correlator, and it then provides smooth function of momentum scale for extracted HVP. We present a global fit of the lattice data at a justified momentum scale with three lattice cutoffs using continuum perturbation theory at 𝒪(αs4) to obtain the coupling in the continuum limit at arbitrary scale. We take the running to Z boson mass through the appropriate thresholds, and obtain αs(5)(MZ) = 0.1191(24)(37) where the first is statistical error and the second is systematic one.

  15. Constant curvature algebras and higher spin action generating functions

    International Nuclear Information System (INIS)

    Hallowell, K.; Waldron, A.

    2005-01-01

    The algebra of differential geometry operations on symmetric tensors over constant curvature manifolds forms a novel deformation of the sl(2,R)-bar R 2 Lie algebra. We present a simple calculus for calculations in its universal enveloping algebra. As an application, we derive generating functions for the actions and gauge invariances of massive, partially massless and massless (for both Bose and Fermi statistics) higher spins on constant curvature backgrounds. These are formulated in terms of a minimal set of covariant, unconstrained, fields rather than towers of auxiliary fields. Partially massless gauge transformations are shown to arise as degeneracies of the flat, massless gauge transformation in one dimension higher. Moreover, our results and calculus offer a considerable simplification over existing techniques for handling higher spins. In particular, we show how theories of arbitrary spin in dimension d can be rewritten in terms of a single scalar field in dimension 2d where the d additional dimensions correspond to coordinate differentials. We also develop an analogous framework for spinor-tensor fields in terms of the corresponding superalgebra

  16. Geometrical contributions to the exchange constants: Free electrons with spin-orbit interaction

    Science.gov (United States)

    Freimuth, Frank; Blügel, Stefan; Mokrousov, Yuriy

    2017-05-01

    Using thermal quantum field theory, we derive an expression for the exchange constant that resembles Fukuyama's formula for orbital magnetic susceptibility (OMS). Guided by this formal analogy between the exchange constant and OMS, we identify a contribution to the exchange constant that arises from the geometrical properties of the band structure in mixed phase space. We compute the exchange constants for free electrons and show that the geometrical contribution is generally important. Our formalism allows us to study the exchange constants in the presence of spin-orbit interaction. Thereby, we find sizable differences between the exchange constants of helical and cycloidal spin spirals. Furthermore, we discuss how to calculate the exchange constants based on a gauge-field approach in the case of the Rashba model with an additional exchange splitting, and we show that the exchange constants obtained from this gauge-field approach are in perfect agreement with those obtained from the quantum field theoretical method.

  17. Rate constant of free electrons and holes recombination in thin films CdSe

    International Nuclear Information System (INIS)

    Radychev, N.A.; Novikov, G.F.

    2006-01-01

    Destruction kinetics of electrons generated in thin films CdSe by laser impulse (wave length is 337 nm, period of impulse - 8 nc) is studied by the method of microwave photoconductivity (36 GHz) at 295 K. Model of the process was suggested using the analysis of kinetics of photo-responses decay, and it allowed determination of rate constant of recombination of free electrons and holes in cadmium selenide - (4-6)x10 -11 cm 3 s -1 [ru

  18. Free energy correlation of rate constants for electron transfer between organic systems in aqueous solutions

    Energy Technology Data Exchange (ETDEWEB)

    Meisel, D

    1975-07-15

    Recent experimental data concerning the rate constants for electron transfer reactions of organic systems in aqueous solutions and their equilibrium constants is examined for possible correlation. The data is correlated quite well by the Marcus theory, if a reorganization parameter, lambda, of 18 kcal/mole is used. Assuming that the only contribution to lambda is the free energy of rearrangement of the water molecules, an effective radius of 5 A for the reacting entities is estimated. For the zero free energy change reaction, i.e., electron exchange between a radical ion and its parent molecule, a rate constant of about 5 X 10/sup 7/ M/sup -1/ s/sup -1/ is predicted. (auth)

  19. MOS current gain cells with electronically variable gain and constant bandwidth

    NARCIS (Netherlands)

    Klumperink, Eric A.M.; Seevinck, Evert

    1989-01-01

    Two MOS current gain cells are proposed that provide linear amplification of currents supplied by several linear MOS V-I converters. The gain is electronically variable by a voltage or a current and can be made insensitive to temperature and IC processing. The gain cells have a constant

  20. Dusty plasmas in a constant electric field: Role of the electron drag force

    International Nuclear Information System (INIS)

    Khrapak, S.A.; Morfill, G.E.

    2004-01-01

    We investigate the forces experienced by a microparticle immersed in a weakly ionized plasma with constant electric field. These are electric force and the forces associated with the momentum transfer from electrons and ions drifting in the field (electron and ion drag forces). It is shown that the effect of the electron drag, which is often neglected, can be substantial in a certain parameter range. Numerical calculation of the forces for a reasonable set of plasma parameters is performed to illustrate the importance of this effect

  1. ATA and the electron phonon coupling constant in calculating TA of super conducting alloys [Paper No. : V-2

    International Nuclear Information System (INIS)

    Chatterjee, P.; Chatterjee, S.

    1978-01-01

    The theoretical formula of McMillan has been very successful in explaining the superconducting transition temperature. In this theory the electron-phonon coupling constant was very difficult to calculate from a purely theoretical stand point until Gyorffy and Gaspari gave a theoretical formulation from the multiple scattering point of view. This theory has been very successful in explaining Tsub(c) of many superconducting elements and compounds. For the disordered solid, such as substitution alloys, this theory fails because of the breakdown of the translational symmetry used in the multiple scattering theory of Gyorffy and Gaspari. This problem can however be solved if we average the Green's function in random phase approximation (ATA). In this work we have reformulated Gyorffy and Gaspari's expression of the electron phonon coupling constant in the random phase approximation. This theory has been utilised to alloys of Nb and Mo with different concentrations. The agreement between theory and experiment appears to be very good. (author)

  2. Predicting the Rate Constant of Electron Tunneling Reactions at the CdSe-TiO2 Interface.

    Science.gov (United States)

    Hines, Douglas A; Forrest, Ryan P; Corcelli, Steven A; Kamat, Prashant V

    2015-06-18

    Current interest in quantum dot solar cells (QDSCs) motivates an understanding of the electron transfer dynamics at the quantum dot (QD)-metal oxide (MO) interface. Employing transient absorption spectroscopy, we have monitored the electron transfer rate (ket) at this interface as a function of the bridge molecules that link QDs to TiO2. Using mercaptoacetic acid, 3-mercaptopropionic acid, 8-mercaptooctanoic acid, and 16-mercaptohexadecanoic acid, we observe an exponential attenuation of ket with increasing linker length, and attribute this to the tunneling of the electron through the insulating linker molecule. We model the electron transfer reaction using both rectangular and trapezoidal barrier models that have been discussed in the literature. The one-electron reduction potential (equivalent to the lowest unoccupied molecular orbital) of each molecule as determined by cyclic voltammetry (CV) was used to estimate the effective barrier height presented by each ligand at the CdSe-TiO2 interface. The electron transfer rate (ket) calculated for each CdSe-ligand-TiO2 interface using both models showed the results in agreement with the experimentally determined trend. This demonstrates that electron transfer between CdSe and TiO2 can be viewed as electron tunneling through a layer of linking molecules and provides a useful method for predicting electron transfer rate constants.

  3. On the response of electronic personal dosimeters in constant potential and pulsed X-ray beams

    Energy Technology Data Exchange (ETDEWEB)

    Guimaraes, Margarete C.; Silva, Teogenes; Silva, Claudete R.E., E-mail: margaretecristinag@gmail.com [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil); Oliveira, Paulo Marcio C. de [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Departamento de Anatomia e Imagem

    2015-07-01

    Electronic personal dosimeters (EPDs) based on solid state detectors have widely been used but some deficiencies in their response in pulsed radiation beams have been reported. Nowadays, there is not an international standard for pulsed X-ray beams for calibration or type testing of dosimeters. Irradiation conditions for testing the response of EPDs in both the constant potential and pulsed X-ray beams were established in CDTN. Three different types of EPDs were tested in different conditions in similar ISO and IEC X-ray qualities. Results stressed the need of performing additional checks before using EPDs in constant potential or pulsed X-rays. (author)

  4. Microscopy of electronic wave function

    International Nuclear Information System (INIS)

    Harb, M.

    2010-01-01

    This work of thesis aims to visualize, on a position sensitive detector, the spatial oscillations of slow electrons (∼ meV) emitted by a threshold photoionization in the presence of an external electric field. The interference figure obtained represents the square magnitude of electronic wavefunction. This fundamental work allows us to have access to the electronic dynamics and thus to highlight several quantum mechanisms that occur at the atomic scale (field Coulomb, electron/electron interaction..). Despite the presence an electronic core in Li atom, we have succeeded, experimentally and for the first time, in visualizing the wave function associated with the quasi-discrete Stark states coupled to the ionization continuum. Besides, using simulations of wave packet propagation, based on the 'Split-operator' method, we have conducted a comprehensive study of the H, Li and Cs atoms while revealing the significant effects of the Stark resonances. A very good agreement, on and off resonances, was obtained between simulated and experimental results. In addition, we have developed a generalized analytical model to understand deeply the function of VMI (Velocity-Map Imaging) spectrometer. This model is based on the paraxial approximation; it is based on matrix optics calculation by making an analogy between the electronic trajectory and the light beam. An excellent agreement was obtained between the model predictions and the experimental results. (author)

  5. Analysis of competitive power market with constant elasticity function

    International Nuclear Information System (INIS)

    Nguyen, D.H.M.; Wong, K.P.

    2003-01-01

    A solution method, for competitive power markets formulated as a Cournot game, that allows equilibrium to be determined without an explicit model of aggregated demand is presented. The method determines market equilibrium for all feasible demand conditions and thus provides a perspective on the market, independent of representative demand function, that reveals the inherent tendencies of producers in the market. Numerical solutions are determined by use of the new controlled genetic algorithm and constraint handling techniques. The solutions give production and demand elasticity distributions of the market at any feasible equilibrium price and volume. The solution distributions evaluated for the market with unspecified demand functions, were found to be consistent with previous results obtained from markets with specific demand functions. The ability of the new approach to all, and arbitrary, solutions allow specific markets to be examined, as well as very general observations to be made. Generally it was observed that: no inherent price constraint exists; price is more volatile for low volumes and high prices; market dominance and power are unaffected by price; and inelastic demand can give rise to equilibrium with lower price than responsive demand. (Author)

  6. Electron distribution function in electron-beam-excited plasmas

    International Nuclear Information System (INIS)

    Brau, C.A.

    1976-01-01

    In monatomic plasmas excited by high-intensity relativistic electron beams, the electron secondary distribution function is dominated by elastic electron-electron collisions at low electron energies and by inelastic electron-atom collisions at high electron energies (above the excitation threshold). Under these conditions, the total rate of excitation by inelastic collisions is limited by the rate at which electron-electron collisions relax the distribution function in the neighborhood of the excitation threshold. To describe this effect quantitatively, an approximate analytic solution of the electron Boltzmann equation is obtained, including both electron-electron and inelastic collisions. The result provides a simple formula for the total rate of excitation

  7. Calculation of the Green functions by the coupling constant dispersion relations

    International Nuclear Information System (INIS)

    Bogomalny, E.B.

    1977-01-01

    The discontinuities of the Green functions on the cut in the complex plane of the coupling constant are calculated by the steepest descent method. The saddle points are given by the solutions of the classical field equations at those values of the coupling constant for which the classical theory has no ground state. The Green functions at the physical values of the coupling constant are determined by dispersion relations. (Auth.)

  8. Boson structure functions from inelastic electron scattering

    International Nuclear Information System (INIS)

    De Jager, C.W.

    1986-01-01

    The even /sup 104-110/Pd isotopes and /sup 196/Pt have been investigated at NIKHEF-K by high-resolution inelastic electron scattering. A new IBA-2 calculation has been performed for the Pd isotopes, in which the ratio of the proton and neutron coupling constants is taken from pion scattering. One set of boson structure functions sufficed for the description of the first and second E2-excitations in all Pd isotopes. The data showed no sensitivity for different structure functions for proton and neutron bosons. A preliminary analysis of a number of negative parity states (3/sup -/,5/sup -/ and 7/sup -/), observed in /sup 196/Pt, was performed through the introduction of an f-boson. The first E4-excitation in the palladium isotopes can be reasonably described with a β-structure function, but all other E4-excitations require the introduction of g-boson admixtures

  9. Bimolecular Rate Constants for FAD-Dependent Glucose Dehydrogenase from Aspergillus terreus and Organic Electron Acceptors.

    Science.gov (United States)

    Tsuruoka, Nozomu; Sadakane, Takuya; Hayashi, Rika; Tsujimura, Seiya

    2017-03-10

    The flavin adenine dinucleotide-dependent glucose dehydrogenase (FAD-GDH) from Aspergillus species require suitable redox mediators to transfer electrons from the enzyme to the electrode surface for the application of bioelectrical devices. Although several mediators for FAD-GDH are already in use, they are still far from optimum in view of potential, kinetics, sustainability, and cost-effectiveness. Herein, we investigated the efficiency of various phenothiazines and quinones in the electrochemical oxidation of FAD-GDH from Aspergillus terreus . At pH 7.0, the logarithm of the bimolecular oxidation rate constants appeared to depend on the redox potentials of all the mediators tested. Notably, the rate constant of each molecule for FAD-GDH was approximately 2.5 orders of magnitude higher than that for glucose oxidase from Aspergillus sp. The results suggest that the electron transfer kinetics is mainly determined by the formal potential of the mediator, the driving force of electron transfer, and the electron transfer distance between the redox active site of the mediator and the FAD, affected by the steric or chemical interactions. Higher k ₂ values were found for ortho-quinones than for para-quinones in the reactions with FAD-GDH and glucose oxidase, which was likely due to less steric hindrance in the active site in the case of the ortho-quinones.

  10. Bimolecular Rate Constants for FAD-Dependent Glucose Dehydrogenase from Aspergillus terreus and Organic Electron Acceptors

    Directory of Open Access Journals (Sweden)

    Nozomu Tsuruoka

    2017-03-01

    Full Text Available The flavin adenine dinucleotide-dependent glucose dehydrogenase (FAD-GDH from Aspergillus species require suitable redox mediators to transfer electrons from the enzyme to the electrode surface for the application of bioelectrical devices. Although several mediators for FAD-GDH are already in use, they are still far from optimum in view of potential, kinetics, sustainability, and cost-effectiveness. Herein, we investigated the efficiency of various phenothiazines and quinones in the electrochemical oxidation of FAD-GDH from Aspergillus terreus. At pH 7.0, the logarithm of the bimolecular oxidation rate constants appeared to depend on the redox potentials of all the mediators tested. Notably, the rate constant of each molecule for FAD-GDH was approximately 2.5 orders of magnitude higher than that for glucose oxidase from Aspergillus sp. The results suggest that the electron transfer kinetics is mainly determined by the formal potential of the mediator, the driving force of electron transfer, and the electron transfer distance between the redox active site of the mediator and the FAD, affected by the steric or chemical interactions. Higher k2 values were found for ortho-quinones than for para-quinones in the reactions with FAD-GDH and glucose oxidase, which was likely due to less steric hindrance in the active site in the case of the ortho-quinones.

  11. A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra

    International Nuclear Information System (INIS)

    Da, B.; Sun, Y.; Ding, Z. J.; Mao, S. F.; Zhang, Z. M.; Jin, H.; Yoshikawa, H.; Tanuma, S.

    2013-01-01

    A reverse Monte Carlo (RMC) method is developed to obtain the energy loss function (ELF) and optical constants from a measured reflection electron energy-loss spectroscopy (REELS) spectrum by an iterative Monte Carlo (MC) simulation procedure. The method combines the simulated annealing method, i.e., a Markov chain Monte Carlo (MCMC) sampling of oscillator parameters, surface and bulk excitation weighting factors, and band gap energy, with a conventional MC simulation of electron interaction with solids, which acts as a single step of MCMC sampling in this RMC method. To examine the reliability of this method, we have verified that the output data of the dielectric function are essentially independent of the initial values of the trial parameters, which is a basic property of a MCMC method. The optical constants derived for SiO 2 in the energy loss range of 8-90 eV are in good agreement with other available data, and relevant bulk ELFs are checked by oscillator strength-sum and perfect-screening-sum rules. Our results show that the dielectric function can be obtained by the RMC method even with a wide range of initial trial parameters. The RMC method is thus a general and effective method for determining the optical properties of solids from REELS measurements.

  12. Constant-gap spectrometer design for the electron/ion collider ELISe

    International Nuclear Information System (INIS)

    Adachi, T.; Harakeh, M.N.; Kalantar-Nayestanaki, N.; Wörtche, H.J.; Berg, G.P.A.; Simon, H.; Koop, I.A.; Couder, M.; Fujiwara, M.

    2011-01-01

    For the study of electron-scattering off radioactive nuclei, the ELISe spectrometer will be constructed as a part of the Facility of Antiprotons and Ion Research (FAIR) in Darmstadt. A conceptional design of a spectrometer with a “clam-shell” gap was presented before. Here, we will present an improved design with a pre-deflector with a constant gap. Such a pre-deflector is not only simpler to construct but also provides larger angle acceptances in the forward-angle range compared to those with the “clam-shell” design.

  13. Reaction of H2 with O2 in Excited Electronic States: Reaction Pathways and Rate Constants.

    Science.gov (United States)

    Pelevkin, Alexey V; Loukhovitski, Boris I; Sharipov, Alexander S

    2017-12-21

    Comprehensive quantum chemical analysis with the use of the multireference state-averaged complete active space self-consistent field approach was carried out to study the reactions of H 2 with O 2 in a 1 Δ g , b 1 Σ g + , c 1 Σ u - , and A' 3 Δ u electronically excited states. The energetically favorable reaction pathways and possible intersystem crossings have been revealed. The energy barriers were refined employing the extended multiconfiguration quasi-degenerate second-order perturbation theory. It has been shown that the interaction of O 2 (a 1 Δ g ) and O 2 (A' 3 Δ u ) with H 2 occurs through the H-abstraction process with relatively low activation barriers that resulted in the formation of the HO 2 molecule in A″ and A' electronic states, respectively. Meanwhile, molecular oxygen in singlet sigma states (b 1 Σ g + and c 1 Σ u - ) was proved to be nonreactive with respect to the molecular hydrogen. Appropriate rate constants for revealed reaction and quenching channels have been estimated using variational transition-state theory including corrections for the tunneling effect, possible nonadiabatic transitions, and anharmonicity of vibrations for transition states and reactants. It was demonstrated that the calculated reaction rate constant for the H 2 + O 2 (a 1 Δ g ) process is in reasonable agreement with known experimental data. The Arrhenius approximations for these processes have been proposed for the temperature range T = 300-3000 K.

  14. State operator, constants of the motion, and Wigner functions: The two-dimensional isotropic harmonic oscillator

    DEFF Research Database (Denmark)

    Dahl, Jens Peder; Schleich, W. P.

    2009-01-01

    For a closed quantum system the state operator must be a function of the Hamiltonian. When the state is degenerate, additional constants of the motion enter the play. But although it is the Weyl transform of the state operator, the Wigner function is not necessarily a function of the Weyl...... transforms of the constants of the motion. We derive conditions for which this is actually the case. The Wigner functions of the energy eigenstates of a two-dimensional isotropic harmonic oscillator serve as an important illustration....

  15. Constant illumination reduces circulating melatonin and impairs immune function in the cricket Teleogryllus commodus

    Directory of Open Access Journals (Sweden)

    Joanna Durrant

    2015-07-01

    Full Text Available Exposure to constant light has a range of negative effects on behaviour and physiology, including reduced immune function in both vertebrates and invertebrates. It is proposed that the associated suppression of melatonin (a ubiquitous hormone and powerful antioxidant in response to the presence of light at night could be an underlying mechanistic link driving the changes to immune function. Here, we investigated the relationship between constant illumination, melatonin and immune function, using a model invertebrate species, the Australian black field cricket, Teleogryllus commodus. Crickets were reared under either a 12 h light: 12 h dark regimen or a constant 24 h light regimen. Circulating melatonin concentration and immune function (haemocyte concentration, lytic activity and phenoloxidase (PO activity were assessed in individual adult crickets through the analysis of haemolymph. Constant illumination reduced melatonin and had a negative impact on haemocyte concentrations and lytic activity, but its effect on PO activity was less apparent. Our data provide the first evidence, to our knowledge, of a link between exposure to constant illumination and variation in haemocyte concentration in an invertebrate model, while also highlighting the potential complexity of the immune response following exposure to constant illumination. This study provides insight into the possible negative effect of artificial night-time lighting on the physiology of invertebrates, but whether lower and potentially more ecologically relevant levels of light at night produce comparable results, as has been reported in several vertebrate taxa, remains to be tested.

  16. Time constants and feedback transfer functions of EBR-II subassembly types

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1986-01-01

    Time constants, feedback reactivity transfer functions and power coefficients are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a reactor kinetic code analysis for a step change in power. Due to the multiplicity of eigenvalues, there are several time constants for each nodal position in a subassembly. Compared with these calculated values are analytically derived values for the initial node of a given channel

  17. Time constants and feedback transfer functions of EBR-II [Experimental Breeder Reactor] subassembly types

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1986-09-01

    Time constants, feedback reactivity transfer functions and power coefficients are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a reactor kinetic code analysis for a step change in power. Due to the multiplicity of eigenvalues, there are several time constants for each nodal position in a subassembly. Compared with these calculated values are analytically derived values for the initial node of a given channel

  18. Time constants and feedback transfer functions of EBR-II subassembly types

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1987-01-01

    Time constants, feedback reactivity transfer functions and power coefficients are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a reactor kinetic code analysis for a step change in power. Due to the multiplicity of eigenvalues, there are several time constants for each nodal position in a subassembly. Compared with these calculated values are analytically derived values for the initial node of a given channel. (author)

  19. Electron distribution function in laser heated plasmas

    International Nuclear Information System (INIS)

    Fourkal, E.; Bychenkov, V. Yu.; Rozmus, W.; Sydora, R.; Kirkby, C.; Capjack, C. E.; Glenzer, S. H.; Baldis, H. A.

    2001-01-01

    A new electron distribution function has been found in laser heated homogeneous plasmas by an analytical solution to the kinetic equation and by particle simulations. The basic kinetic model describes inverse bremsstrahlung absorption and electron--electron collisions. The non-Maxwellian distribution function is comprised of a super-Gaussian bulk of slow electrons and a Maxwellian tail of energetic particles. The tails are heated due to electron--electron collisions and energy redistribution between superthermal particles and light absorbing slow electrons from the bulk of the distribution function. A practical fit is proposed to the new electron distribution function. Changes to the linear Landau damping of electron plasma waves are discussed. The first evidence for the existence of non-Maxwellian distribution functions has been found in the interpretation, which includes the new distribution function, of the Thomson scattering spectra in gold plasmas [Glenzer , Phys. Rev. Lett. 82, 97 (1999)

  20. The holographic dictionary for Beta functions of multi-trace coupling constants

    Energy Technology Data Exchange (ETDEWEB)

    Aharony, Ofer [Department of Particle Physics and Astrophysics,Weizmann Institute of Science, Rehovot 7610001 (Israel); Gur-Ari, Guy [Department of Particle Physics and Astrophysics,Weizmann Institute of Science, Rehovot 7610001 (Israel); Stanford Institute for Theoretical Physics, Stanford University, Stanford, California 94305 (United States); Klinghoffer, Nizan [Department of Particle Physics and Astrophysics,Weizmann Institute of Science, Rehovot 7610001 (Israel)

    2015-05-06

    Field theories with weakly coupled holographic duals, such as large N gauge theories, have a natural separation of their operators into ‘single-trace operators’ (dual to single-particle states) and ‘multi-trace operators’ (dual to multi-particle states). There are examples of large N gauge theories where the beta functions of single-trace coupling constants all vanish, but marginal multi-trace coupling constants have non-vanishing beta functions that spoil conformal invariance (even when all multi-trace coupling constants vanish). The holographic dual of such theories should be a classical solution in anti-de Sitter space, in which the boundary conditions that correspond to the multi-trace coupling constants depend on the cutoff scale, in a way that spoils conformal invariance. We argue that this is realized through specific bulk coupling constants that lead to a running of the multi-trace coupling constants. This fills a missing entry in the holographic dictionary.

  1. Modeling molecular acidity with electronic properties and Hammett constants for substituted benzoic acids.

    Science.gov (United States)

    Huang, Ying; Liu, Lianghong; Liu, Wanhui; Liu, Shaogang; Liu, Shubin

    2011-12-29

    Molecular acidity is an important physiochemical property essential in many fields of molecular studies, but an efficient and reliable computational approach to make accurate predictions is still missing. In this work, based on our previous studies to use gas phase electronic properties such as molecular electrostatic potential and valence natural atomic orbitals of the acidic atom and leaving proton, we demonstrate here that different approaches can be employed to tackle this problem. To that end, we employ 196 singly, doubly, and triply substituted benzoic acids for the study. We show that two different approaches are possible, one focusing on the carboxyl group through its localized electronic properties and the other on the substituting groups via Hammett constants and their additivity rule. Our present results clearly exhibit that with the linear models built from the singly substituted species, one can accurately predict the pK(a) values for the doubly and triply substituted species with both of these two approaches. The predictions from these approaches are consistent with each other and agree well with the experimental data. These intrinsically different approaches are the two manifestations of the same molecular acidity property, both valid and complementary to each other. © 2011 American Chemical Society

  2. Electron-cyclotron-resonant-heated electron distribution functions

    International Nuclear Information System (INIS)

    Matsuda, Y.; Nevins, W.M.; Cohen, R.H.

    1981-01-01

    Recent studies at Lawrence Livermore National Laboratory (LLNL) with a bounce-averaged Fokker-Planck code indicate that the energetic electron tail formed by electron-cyclotron resonant heating (ECRH) at the second harmonic is not Maxwellian. We present the results of our bounce-averaged Fokker-Planck code along with some simple analytic models of hot-electron distribution functions

  3. Analysis of agonist dissociation constants as assessed by functional antagonism in guinea pig left atria

    International Nuclear Information System (INIS)

    Molenaar, P.; Malta, E.

    1986-01-01

    In electrically driven guinea pig left atria, positive inotropic responses to (-)-isoprenaline and the selective beta 1-adrenoceptor agonist RO363 were obtained in the absence and in the presence of the functional antagonists adenosine, carbachol, gallopamil, nifedipine, and Ro 03-7894. Each of the functional antagonists reduced the maximum response to both agonists and produced nonparallel rightward shifts in the cumulative concentration effect curves. For both agonists, dissociation constants (KA) were calculated using the equation described by Furchgott (1966) for irreversible antagonism. For RO363, which is a partial agonist with high agonist activity, the equations outlined for functional interaction by Mackay (1981) were also employed to calculate KA values. The KA values obtained by each method were compared with the dissociation constants (KD) for the two agonists determined from their ability to displace the radioligand (-)-[ 125 I]iodocyanopindolol from beta 1-adrenoceptors in guinea pig left atrial membrane preparations. The estimates of KA varied substantially from KD values. The KD values were taken as more accurate estimates of the true values for the dissociation constants because a high degree of correlation exists between pKD and pD2 values for a number of other beta-adrenoceptor agonists that behave as partial agonists and between pKD and pKB values for a number of beta-adrenoceptor antagonists. Thus, it appears that there are serious limitations in the current theory for using functional antagonism as a means of obtaining agonist dissociation constants

  4. Velocity auto-correlation and hot-electron diffusion constant in GaAs and InP

    International Nuclear Information System (INIS)

    Deb Roy, M.

    1982-01-01

    Auto-correlation functions of the fluctuations in the electron velocities transverse and parallel to the applied electric field are calculated by the Monte Carlo method for GaAs and InP at three different values of field strength which are around three times the threshold field for negative differential mobility in each case. From these the frequency-dependent diffusion coefficients transverse and parallel to the applied field and the figure of merit for noise performance when used in a microwave amplifying device are determined. The results indicate that the transverse auto-correlation function Csub(t)(s) falls nearly exponentially to zero with increasing interval s while the parallel function Csub(p)(s) falls sharply, attains a minimum and then rises towards zero. In each case a higher field gives a higher rate of fall and makes the correlation functions zero within a shorter interval. The transverses diffusion coefficient falls monotonically with the frequency but the parallel diffusion coefficient generally starts with a low value at low frequencies, rises to a maximum and then falls. InP, with a larger separation between the central and the satellite valleys, has a higher value of the low frequency transverse diffusion coefficient and a lower value of its parallel counterpart. The noise performance of microwave semiconductor amplifying devices depends mainly on the low frequency parallel diffusion constant and consequently devices made out of materials like InP with a large separation between valleys are likely to have better noise characteristics. (orig.)

  5. Correlation Functions of the Energy Momentum Tensor on Spaces of Constant Curvature

    CERN Document Server

    Osborn, H

    2000-01-01

    An analysis of one and two point functions of the energy momentum tensor on homogeneous spaces of constant curvature is undertaken. The possibility of proving a c-theorem in this framework is discussed, in particular in relation to the coefficients c,a, which appear in the energy momentum tensor trace on general curved backgrounds in four dimensions. Ward identities relating the correlation functions are derived and explicit expressions are obtained for free scalar, spinor field theories in general dimensions and also free vector fields in dimension four. A natural geometric formalism which is independent of any choice of coordinates is used and the role of conformal symmetries on such constant curvature spaces is analysed. The results are shown to be constrained by the operator product expansion. For negative curvature the spectral representation, involving unitary positive energy representations of $O(d-1,2)$, for two point functions of vector currents is derived in detail and extended to the energy momentu...

  6. Towards the accurate electronic structure descriptions of typical high-constant dielectrics

    Science.gov (United States)

    Jiang, Ting-Ting; Sun, Qing-Qing; Li, Ye; Guo, Jiao-Jiao; Zhou, Peng; Ding, Shi-Jin; Zhang, David Wei

    2011-05-01

    High-constant dielectrics have gained considerable attention due to their wide applications in advanced devices, such as gate oxides in metal-oxide-semiconductor devices and insulators in high-density metal-insulator-metal capacitors. However, the theoretical investigations of these materials cannot fulfil the requirement of experimental development, especially the requirement for the accurate description of band structures. We performed first-principles calculations based on the hybrid density functionals theory to investigate several typical high-k dielectrics such as Al2O3, HfO2, ZrSiO4, HfSiO4, La2O3 and ZrO2. The band structures of these materials are well described within the framework of hybrid density functionals theory. The band gaps of Al2O3, HfO2, ZrSiO4, HfSiO4, La2O3 and ZrO2are calculated to be 8.0 eV, 5.6 eV, 6.2 eV, 7.1 eV, 5.3 eV and 5.0 eV, respectively, which are very close to the experimental values and far more accurate than those obtained by the traditional generalized gradient approximation method.

  7. Determination of plasma frequency, damping constant, and size distribution from the complex dielectric function of noble metal nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Mendoza Herrera, Luis J.; Arboleda, David Muñetón [Centro de Investigaciones Ópticas (CIOp), (CONICET La Plata-CIC) (Argentina); Schinca, Daniel C.; Scaffardi, Lucía B., E-mail: lucias@ciop.unlp.edu.ar [Centro de Investigaciones Ópticas (CIOp), (CONICET La Plata-CIC) (Argentina); Departamento de Ciencias Básicas, Facultad de Ingeniería, UNLP (Argentina)

    2014-12-21

    This paper develops a novel method for simultaneously determining the plasma frequency ω{sub P}   and the damping constant γ{sub free} in the bulk damped oscillator Drude model, based on experimentally measured real and imaginary parts of the metal refractive index in the IR wavelength range, lifting the usual approximation that restricts frequency values to the UV-deep UV region. Our method was applied to gold, silver, and copper, improving the relative uncertainties in the final values for ω{sub p} (0.5%–1.6%) and for γ{sub free} (3%–8%), which are smaller than those reported in the literature. These small uncertainties in ω{sub p} and γ{sub free} determination yield a much better fit of the experimental complex dielectric function. For the case of nanoparticles (Nps), a series expansion of the Drude expression (which includes ω{sub p} and γ{sub free} determined using our method) enables size-dependent dielectric function to be written as the sum of three terms: the experimental bulk dielectric function plus two size corrective terms, one for free electron, and the other for bound-electron contributions. Finally, size distribution of nanometric and subnanometric gold Nps in colloidal suspension was determined through fitting its experimental optical extinction spectrum using Mie theory based on the previously determined dielectric function. Results are compared with size histogram obtained from Transmission Electron Microscopy (TEM)

  8. Time constants and transfer functions for a homogeneous 900 MWt metallic fueled LMR

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1988-01-01

    Nodal transfer functions are calculated for a 900 MWt U10Zr-fueled sodium cooled reactor. From the transfer functions the time constants, feedback reactivity transfer function coefficients, and power coefficients can be determined. These quantities are calculated for core fuel, upper and lower axial reflector steel, radial blanket fuel, radial reflector steel, and B 4 C rod shaft expansion effect. The quantities are compared to the analogous quantities of a 60 MWt metallic-fueled sodium cooled Experimental Breeder Reactor II configuration. 8 refs., 2 figs., 6 tabs

  9. Electronic measurement of the Boltzmann constant with a quantum-voltage-calibrated Johnson-noise thermometer

    NARCIS (Netherlands)

    Benz, Samuel; White, D. Rod; Qu, JiFeng; Rogalla, Horst; Tew, Weston

    2010-01-01

    Currently, the CODATA value of the Boltzmann constant is dominated by a single gas-based thermometry measurement with a relative standard uncertainty of 1.8×10−6 [P.J. Mohr, B.N. Taylor, D.B. Newell, CODATA recommended values of the fundamental physical constants: 2006, Rev. Mod. Phys. 80 (2008)

  10. Estimation of parameters of constant elasticity of substitution production functional model

    Science.gov (United States)

    Mahaboob, B.; Venkateswarlu, B.; Sankar, J. Ravi

    2017-11-01

    Nonlinear model building has become an increasing important powerful tool in mathematical economics. In recent years the popularity of applications of nonlinear models has dramatically been rising up. Several researchers in econometrics are very often interested in the inferential aspects of nonlinear regression models [6]. The present research study gives a distinct method of estimation of more complicated and highly nonlinear model viz Constant Elasticity of Substitution (CES) production functional model. Henningen et.al [5] proposed three solutions to avoid serious problems when estimating CES functions in 2012 and they are i) removing discontinuities by using the limits of the CES function and its derivative. ii) Circumventing large rounding errors by local linear approximations iii) Handling ill-behaved objective functions by a multi-dimensional grid search. Joel Chongeh et.al [7] discussed the estimation of the impact of capital and labour inputs to the gris output agri-food products using constant elasticity of substitution production function in Tanzanian context. Pol Antras [8] presented new estimates of the elasticity of substitution between capital and labour using data from the private sector of the U.S. economy for the period 1948-1998.

  11. Correlation functions of the energy-momentum tensor on spaces of constant curvature

    International Nuclear Information System (INIS)

    Osborn, H.; Shore, G.M.

    2000-01-01

    An analysis of one- and two-point functions of the energy-momentum tensor on homogeneous spaces of constant curvature is undertaken. The possibility of proving a c-theorem in this framework is discussed, in particular in relation to the coefficients c,a, which appear in the energy-momentum tensor trace on general curved backgrounds in four dimensions. Ward identities relating the correlation functions are derived and explicit expressions are obtained for free scalar, spinor field theories in general dimensions and also free vector fields in dimension four. A natural geometric formalism which is independent of any choice of coordinates is used and the role of conformal symmetries on such constant curvature spaces is analysed. The results are shown to be constrained by the operator product expansion. For negative curvature the spectral representation, involving unitary positive energy representations of O(d-1,2), for two-point functions of vector currents is derived in detail and extended to the energy-momentum tensor by analogy. It is demonstrated that, at non-coincident points, the two-point functions are not related to a in any direct fashion and there is no straightforward demonstration obtainable in this framework of irreversibility under renormalisation group flow of any function of the couplings for four-dimensional field theories which reduces to a at fixed points

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

    Science.gov (United States)

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

    2017-04-01

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

  13. Spectral function and quark diffusion constant in non-critical holographic QCD

    Energy Technology Data Exchange (ETDEWEB)

    Bu Yanyan, E-mail: yybu@itp.ac.cn [Institute of Theoretical Physics, Academia Sinica, Beijing 100190 (China); Yang Jinmin, E-mail: jmyang@itp.ac.cn [Institute of Theoretical Physics, Academia Sinica, Beijing 100190 (China)

    2012-02-11

    Motivated by recent studies of intersecting D-brane systems in critical string theory and phenomenological AdS/QCD models, we present a detailed analysis for the vector and scalar fluctuations in a non-critical holographic QCD model in the high temperature phase, i.e., the chiral symmetric phase. This model is described by N{sub f} pairs of D4 and D4{sup Macron} probe branes in a non-critical AdS{sub 6} black hole background. Focusing on the hydrodynamic as well as the high frequency limit, we analytically obtain spectral functions for vector and scalar modes on the flavor probe. Then we extract the light quark diffusion constant for flavor current using three different methods and find that different methods give the same results. We also compute the heavy quark diffusion constant for comparison with the light quark case.

  14. Phenomenology of the electron structure function

    International Nuclear Information System (INIS)

    Slominski, W.; Szwed, J.

    2001-01-01

    The advantages of introducing the electron structure function (ESF) in electron induced processes are demonstrated. Contrary to the photon structure function it is directly measured in such processes. At present energies, a simultaneous analysis of both the electron and the photon structure functions gives an important test of the experimentally applied methods. Estimates of the ESF at LEP momenta are given. At very high momenta contributions from W and Z bosons together with γ-Z interference can be observed. Predictions for the next generation of experiments are given. (orig.)

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

    International Nuclear Information System (INIS)

    Hrycyna, Orest; Szydłowski, Marek

    2015-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Hrycyna, Orest [Theoretical Physics Division, National Centre for Nuclear Research, Hoża 69, 00-681 Warszawa (Poland); Szydłowski, Marek, E-mail: orest.hrycyna@ncbj.gov.pl, E-mail: marek.szydlowski@uj.edu.pl [Astronomical Observatory, Jagiellonian University, Orla 171, 30-244 Kraków (Poland)

    2015-11-01

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

  17. Standardised test protocol (Constant Score) for evaluation of functionality in patients with shoulder disorders

    DEFF Research Database (Denmark)

    Ban, Ilija; Troelsen, Anders; Christiansen, David Høyrup

    2013-01-01

    INTRODUCTION: The Constant Score (CS), developed as a scoring system to evaluate overall functionality of patients with shoulder disorders, is widely used but has been criticised for relying on an imprecise terminology and for lack of a standardised methodology. A modified guideline was therefore...... differences. One of the authors of the modified CS approved both the English and the Danish test protocol. CONCLUSION: A simple test protocol of the modified CS was developed in both English and Danish. With precise terminology and definitions, the test protocol is the first of its kind. We suggest its use...

  18. Electron distribution functions in Io plasma torus

    International Nuclear Information System (INIS)

    Boev, A.G.

    2003-01-01

    Electron distribution functions measured by the Voyager 1 in different shares of the Io plasma torus are explained. It is proved that their suprathermal tails are formed by the electrical field induced by the 'Jupiter wind'. The Maxwellian parts of all these spectra characterize thermal equilibrium populations of electrons and the radiation of exited ions

  19. Electronic constant current and current pulse signal generator for nuclear instrumentation testing

    International Nuclear Information System (INIS)

    Brown, R.A.

    1994-01-01

    Circuitry is described for testing the ability of an intermediate range nuclear instrument to detect and measure a constant current and a periodic current pulse. The invention simulates the resistance and capacitance of the signal connection of a nuclear instrument ion chamber detector and interconnecting cable. An LED flasher/oscillator illuminates an LED at a periodic rate established by a timing capacitor and circuitry internal to the flasher/oscillator. When the LED is on, a periodic current pulse is applied to the instrument. When the LED is off, a constant current is applied. An inductor opposes battery current flow when the LED is on. 1 figures

  20. How do electron localization functions describe π-electron delocalization?

    Science.gov (United States)

    Steinmann, Stephan N; Mo, Yirong; Corminboeuf, Clemence

    2011-12-14

    Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced electron (de)localization within cyclic π-conjugated systems remains, however, challenging for ELF. In order to clearly distinguish between the local properties of ten highly and weakly π-(de)localized prototype systems, we compare the ELFs of both the canonical wave functions and electron-localized states (diabatic) with those of two closely related scalar fields: the electron localizability indicator (ELI-D) and the localized orbital locator (LOL). The simplest LOL function distinguishes enhanced from weak π-(de)localization in an insightful and reliable manner. LOL offers the finest contrast between annulenes with 4n/4n + 2 π electrons and their inorganic analogues as well as between hyperconjugated cyclopentadiene derivatives. LOL(π) also gives an appealing and intuitive picture of the π-bond. In contrast, the most popular ELF fails to capture subtle contrasting local electronic properties and suffers from the arbitrariness of the σ/π dissection. The orbital separation of the most recent ELI-D is clear-cut but the interpretations sometime less straightforward in the present context.

  1. Dechanneling function for relativistic axially channeled electrons

    International Nuclear Information System (INIS)

    Muralev, V.A.; Telegin, V.I.

    1981-01-01

    Behaviour of the x(t) dechanneling function depending on the depth is theoretically studied. Theoretical consideration of x(t) for axial channeled relativistic electrons in anisotropic medium results in two-dimensional kinetic equation with mixed derivatives of the parabolic type. The kinetic equation in the approximation of the continuous Lindchard model for relativistic axial channeled electrons is numerically solved. The depth dependence of the x(t) dechanneling function is obtained [ru

  2. Electronic setup for fluorescence emission measurements and long-time constant-temperature maintenance of Single-Walled Carbon Nano-Tubes in water solutions

    Directory of Open Access Journals (Sweden)

    De Rosa Matteo

    2017-03-01

    Full Text Available In our previous research we have observed that the fluorescence emission from water solutions of Single-Walled Carbon Nano-Tubes (SWCNT, excited by a laser with a wavelength of 830nm, diminishes with the time. We have already proved that such a fading is a function of the storage time and the storage temperature. In order to study the emission of the SWCNT as a function of these two parameters we have designed and realized a special measurement compartment with a cuvette holder where the SWCNT solutions can be measured and stored at a fixed constant temperature for periods of time as long as several weeks. To maintain the measurement setup under a constant temperature we have designed special experimental setup based on two Peltier cells with electronic temperature control.

  3. Calibration of the fine-structure constant of graphene by time-dependent density-functional theory

    Science.gov (United States)

    Sindona, A.; Pisarra, M.; Vacacela Gomez, C.; Riccardi, P.; Falcone, G.; Bellucci, S.

    2017-11-01

    One of the amazing properties of graphene is the ultrarelativistic behavior of its loosely bound electrons, mimicking massless fermions that move with a constant velocity, inversely proportional to a fine-structure constant αg of the order of unity. The effective interaction between these quasiparticles is, however, better controlled by the coupling parameter αg*=αg/ɛ , which accounts for the dynamic screening due to the complex permittivity ɛ of the many-valence electron system. This concept was introduced in a couple of previous studies [Reed et al., Science 330, 805 (2010) and Gan et al., Phys. Rev. B 93, 195150 (2016)], where inelastic x-ray scattering measurements on crystal graphite were converted into an experimentally derived form of αg* for graphene, over an energy-momentum region on the eV Å -1 scale. Here, an accurate theoretical framework is provided for αg*, using time-dependent density-functional theory in the random-phase approximation, with a cutoff in the interaction between excited electrons in graphene, which translates to an effective interlayer interaction in graphite. The predictions of the approach are in excellent agreement with the above-mentioned measurements, suggesting a calibration method to substantially improve the experimental derivation of αg*, which tends to a static limiting value of ˜0.14 . Thus, the ab initio calibration procedure outlined demonstrates the accuracy of perturbation expansion treatments for the two-dimensional gas of massless Dirac fermions in graphene, in parallel with quantum electrodynamics.

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

    Science.gov (United States)

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

    2016-08-01

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

  5. The exact value of Jung constants in a class of Orlicz function spaces

    OpenAIRE

    Yan, Y. Q.

    2005-01-01

    Let $\\Phi$ be an $N$-function. Then the Jung constants of the Orlicz function spaces $L^\\Phi[0,1]$ generated by $\\Phi$, equipped with the Luxemburg and Orlicz norms, have the following exact values: \\item{(i)} if $F_\\Phi(t)=t\\varphi(t)/\\Phi(t)$ is decreasing and $1 < C_\\Phi < 2$, then $$ JC(L^{(\\Phi)}[0,1])=JC(L^\\Phi[0,1])=2^{1/C_\\Phi-1}; $$ \\item{(ii)} if $F_\\Phi(t)$ is increasing and $C_\\Phi > 2$, then $$ JC(L^{(\\Phi)}[0,1])=JC(L^\\Phi[0,1])=2^{-1/C_\\Phi}, $$ where $$C_\\Phi=\\lim_{t\\to...

  6. Scalar boson emission by electrons in the Weinberg-Salam theory under a constant electromagnetic field

    International Nuclear Information System (INIS)

    Rodionov, V.N.; Studenikin, A.I.

    1985-01-01

    Consideration of processes with the assistance of virtual and real Higgs scalar neutral σ-bosons in the presence of a constant external crossed electromagnetic field is conducted. In the second order of the perturbation theory in the Weinberg-Jalam model corresponding contribution into mass lepton operator in this base probability dependence of σ-boson emission and radiation field σ-bosn effects on the crossed field parameter is investigated: x=√(eFsub(μν)psup(ν)sup(2)/msup(3)

  7. Iron hexacyanide/cytochrome-C - intramolecular electron transfer and binding constants - (pulse radiolytic study). Progress report

    International Nuclear Information System (INIS)

    Ilan, Y.; Shafferman, A.

    Internal oxidation and reduction rates of horse cytochrome-c in the complexes, CII.Fe/sup III/(CN) -3 6 and CIII.Fe/sup II/(CN) -4 6 , are 4.6.10 4 s -1 and 3.3.10 2 s -1 , respectively. The binding sites of the iron hexacyanide ions on either CII or CIII are kinetically almost indistinguishable; binding constants range from 0.87.10 3 to 2.10 3 M -1 . The present pulse radiolytic kinetic data are compared with that from N.M.R, T-jump and equilibrium dialysis studies

  8. Carboxylic acid functional group analysis using constant neutral loss scanning-mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Dron, Julien [Laboratoire de Chimie et Environnement, Marseille Universites (case 29), 3 place Victor Hugo, 13331 Marseille Cedex 3 (France)], E-mail: julien.dron@up.univ-mrs.fr; Eyglunent, Gregory; Temime-Roussel, Brice; Marchand, Nicolas; Wortham, Henri [Laboratoire de Chimie et Environnement, Marseille Universites (case 29), 3 place Victor Hugo, 13331 Marseille Cedex 3 (France)

    2007-12-12

    The present study describes the development of a new analytical technique for the functional group determination of the carboxylic moiety using atmospheric pressure chemical ionization-mass spectrometry (APCI-MS/MS) operated in the constant neutral loss scanning (CNLS) mode. Carboxylic groups were first derivatized into their corresponding methyl esters by reacting with BF{sub 3}/methanol mix and the reaction mixture was then directly injected into the APCI chamber. The loss of methanol (m/z = 32 amu) resulting from the fragmentation of the protonated methyl esters was then monitored. Applying this method together with a statistical approach to reference mixtures containing 31 different carboxylic acids at randomly calculated concentrations demonstrated its suitability for quantitative functional group measurements with relative standard deviations below 15% and a detection limit of 0.005 mmol L{sup -1}. Its applicability to environmental matrices was also shown through the determination of carboxylic acid concentrations inside atmospheric aerosol samples. To the best of our knowledge, it is the first time that the tandem mass spectrometry was successfully applied to functional group analysis, offering great perspectives in the characterization of complex mixtures which are prevailing in the field of environmental analysis as well as in the understanding of the chemical processes occurring in these matrices.

  9. Carboxylic acid functional group analysis using constant neutral loss scanning-mass spectrometry

    International Nuclear Information System (INIS)

    Dron, Julien; Eyglunent, Gregory; Temime-Roussel, Brice; Marchand, Nicolas; Wortham, Henri

    2007-01-01

    The present study describes the development of a new analytical technique for the functional group determination of the carboxylic moiety using atmospheric pressure chemical ionization-mass spectrometry (APCI-MS/MS) operated in the constant neutral loss scanning (CNLS) mode. Carboxylic groups were first derivatized into their corresponding methyl esters by reacting with BF 3 /methanol mix and the reaction mixture was then directly injected into the APCI chamber. The loss of methanol (m/z = 32 amu) resulting from the fragmentation of the protonated methyl esters was then monitored. Applying this method together with a statistical approach to reference mixtures containing 31 different carboxylic acids at randomly calculated concentrations demonstrated its suitability for quantitative functional group measurements with relative standard deviations below 15% and a detection limit of 0.005 mmol L -1 . Its applicability to environmental matrices was also shown through the determination of carboxylic acid concentrations inside atmospheric aerosol samples. To the best of our knowledge, it is the first time that the tandem mass spectrometry was successfully applied to functional group analysis, offering great perspectives in the characterization of complex mixtures which are prevailing in the field of environmental analysis as well as in the understanding of the chemical processes occurring in these matrices

  10. Determination of anisotropy constants of protein encapsulated iron oxide nanoparticles by electron magnetic resonance

    International Nuclear Information System (INIS)

    Li Hongyan; Klem, Michael T.; Sebby, Karl B.; Singel, David J.; Young, Mark; Douglas, Trevor; Idzerda, Yves U.

    2009-01-01

    Angle-dependent electron magnetic resonance was performed on 4.9, 8.0, and 19 nm iron oxide nanoparticles encapsulated within protein capsids and suspended in water. Measurements were taken at liquid nitrogen temperature after cooling in a 1 T field to partially align the particles. The angle dependence of the shifts in the resonance field for the iron oxide nanoparticles (synthesized within Listeria-Dps, horse spleen ferritin, and cowpea chlorotic mottle virus) all show evidence of a uniaxial anisotropy. Using a Boltzmann distribution for the particles' easy-axis direction, we are able to use the resonance field shifts to extract a value for the anisotropy energy, showing that the anisotropy energy density increases with decreasing particle size. This suggests that surface anisotropy plays a significant role in magnetic nanoparticles of this size

  11. Determination of anisotropy constants of protein encapsulated iron oxide nanoparticles by electron magnetic resonance

    Energy Technology Data Exchange (ETDEWEB)

    Li Hongyan [Department of Physics, Montana State University, Bozeman, MT 59717 (United States); Center for Bio-Inspired Nanomaterials, Montana State University, Bozeman, MT 59717 (United States); Klem, Michael T.; Sebby, Karl B.; Singel, David J. [Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59717 (United States); Center for Bio-Inspired Nanomaterials, Montana State University, Bozeman, MT 59717 (United States); Young, Mark [Department of Plant Sciences and Plant Pathology, Montana State University, Bozeman, MT 59717 (United States); Center for Bio-Inspired Nanomaterials, Montana State University, Bozeman, MT 59717 (United States); Douglas, Trevor [Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59717 (United States); Center for Bio-Inspired Nanomaterials, Montana State University, Bozeman, MT 59717 (United States); Idzerda, Yves U. [Department of Physics, Montana State University, Bozeman, MT 59717 (United States); Center for Bio-Inspired Nanomaterials, Montana State University, Bozeman, MT 59717 (United States)], E-mail: Idzerda@montana.edu

    2009-02-15

    Angle-dependent electron magnetic resonance was performed on 4.9, 8.0, and 19 nm iron oxide nanoparticles encapsulated within protein capsids and suspended in water. Measurements were taken at liquid nitrogen temperature after cooling in a 1 T field to partially align the particles. The angle dependence of the shifts in the resonance field for the iron oxide nanoparticles (synthesized within Listeria-Dps, horse spleen ferritin, and cowpea chlorotic mottle virus) all show evidence of a uniaxial anisotropy. Using a Boltzmann distribution for the particles' easy-axis direction, we are able to use the resonance field shifts to extract a value for the anisotropy energy, showing that the anisotropy energy density increases with decreasing particle size. This suggests that surface anisotropy plays a significant role in magnetic nanoparticles of this size.

  12. The running fine structure constant α(E) via the Adler function

    International Nuclear Information System (INIS)

    Jegerlehner, F.

    2008-06-01

    We present an up-to-date analysis for a precise determination of the effective fine structure constant and discuss the prospects for future improvements. We advocate to use a determination monitored by the Adler function which allows us to exploit perturbative QCD in an optimal well controlled way. Together with a long term program of hadronic cross section measurements at energies up to a few GeV, a determination of α(M Z ) at a precision comparable to the one of the Z mass M Z should be feasible. Presently α(E) at E >1 GeV is the least precisely known of the fundamental parameters of the SM. Since, in spite of substantial progress due to new BaBar exclusive data, the region 1.4 to 2.4 GeV remains the most problematic one a major step in the reduction of the uncertainties are expected from VEPP-2000 and from a possible ''high-energy'' option DAFNE-2 at Frascati. The up-to-date evaluation reads Δ (5) had (M 2 Z )=0.027515±0.000149 or α -1 (M 2 Z )=128.957±0.020. (orig.)

  13. Nonlinear theory for axisymmetric self-similar two-dimensional oscillations of electrons in cold plasma with constant proton background

    Science.gov (United States)

    Osherovich, V. A.; Fainberg, J.

    2018-01-01

    We consider simultaneous oscillations of electrons moving both along the axis of symmetry and also in the direction perpendicular to the axis. We derive a system of three nonlinear ordinary differential equations which describe self-similar oscillations of cold electrons in a constant proton density background (np = n0 = constant). These three equations represent an exact class of solutions. For weak nonlinear conditions, the frequency spectra of electric field oscillations exhibit split frequency behavior at the Langmuir frequency ωp0 and its harmonics, as well as presence of difference frequencies at low spectral values. For strong nonlinear conditions, the spectra contain peaks at frequencies with values ωp0(n +m √{2 }) , where n and m are integer numbers (positive and negative). We predict that both spectral types (weak and strong) should be observed in plasmas where axial symmetry may exist. To illustrate possible applications of our theory, we present a spectrum of electric field oscillations observed in situ in the solar wind by the WAVES experiment on the Wind spacecraft during the passage of a type III solar radio burst.

  14. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  15. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    International Nuclear Information System (INIS)

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M.

    2015-01-01

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H 12 C– 12 CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated

  16. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

    Science.gov (United States)

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  17. Nodal Structure of the Electronic Wigner Function

    DEFF Research Database (Denmark)

    Schmider, Hartmut; Dahl, Jens Peder

    1996-01-01

    On the example of several atomic and small molecular systems, the regular behavior of nodal patterns in the electronic one-particle reduced Wigner function is demonstrated. An expression found earlier relates the nodal pattern solely to the dot-product of the position and the momentum vector......, if both arguments are large. An argument analogous to the ``bond-oscillatory principle'' for momentum densities links the nuclear framework in a molecule to an additional oscillatory term in momenta parallel to bonds. It is shown that these are visible in the Wigner function in terms of characteristic...

  18. Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional

    OpenAIRE

    Joubert, Daniel P.

    2011-01-01

    The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic scaled external potential for the N-electron system.

  19. Estimation of the Lagrangian structure function constant ¤C¤0 from surface-layer wind data

    DEFF Research Database (Denmark)

    Anfossi, D.; Degrazia, G.; Ferrero, E.

    2000-01-01

    Eulerian turbulence observations, made in the surface layer under unstable conditions (z/L > 0), by a sonic anemometer were used to estimate the Lagrangian structure function constant C(0). Two methods were considered. The first one makes use of a relationship, widely used in the Lagrangian...... stochastic dispersion models, relating C(0) to the turbulent kinetic energy dissipation rate epsilon, wind velocity variance and Lagrangian decorrelation time. The second one employs a novel equation, connecting C(0) to the constant of the second-order Eulerian structure function. Before estimating C(0...

  20. Temperature dependence of the rate constant for reactions of hydrated electrons with H, OH and H2O2

    DEFF Research Database (Denmark)

    Christensen, H.; Sehested, K.; Løgager, T.

    1994-01-01

    The temperature dependence of the rate constants, for the reactions of hydrated electrons with H atoms, OH radicals and H2O2 has been determined. The reaction with H atoms, studied in the temperature range 20-250-degrees-C gives k(20-degrees-C) = 2.4 x 10(10) M-1 s-1 and the activation energy E......-1 and E(A) = 15.6 kJ mol-1 (3.7 kcal mol-1) measured from 5-150-degrees-C. Thus, the activation energy for all three fast reactions is close to that expected for diffusion controlled reactions. As phosphates were used as buffer system, the rate constant and activation energy for the reaction......(A) = 14.0 kJ mol-1 (3.3 kcal mol-1). For reaction with OH radicals the corresponding values are, k(20-degrees-C) = 3.1 x 10(10) M-1 s-1 and E(A) = 14.7 kJ mol-1 (3.5 kcal mol-1) determined in the temperature range 5-175-degrees-C. For reaction with H2O2 the values are, k(20-degrees-C) = 1.2 x 10(10) M-1 s...

  1. l-Tryptophan Radical Cation Electron Spin Resonance Studies: Connecting Solution-derived Hyperfine Coupling Constants with Protein Spectral Interpretations

    Science.gov (United States)

    Connor, Henry D.; Sturgeon, Bradley E.; Mottley, Carolyn; Sipe, Herbert J.; Mason, Ronald P.

    2009-01-01

    Fast-flow electron spin resonance (ESR) spectroscopy has been used to detect a free radical formed from the reaction of l-tryptophan with Ce4+ in an acidic aqueous environment. Computer simulations of the ESR spectra from l-tryptophan and several isotopically modified forms strongly support the conclusion that the l-tryptophan radical cation has been detected by ESR for the first time. The hyperfine coupling constants (HFCs) determined from the well-resolved isotropic ESR spectra support experimental and computational efforts to understand l-tryptophan's role in protein catalysis of oxidation-reduction processes. l-tryptophan HFCs facilitated the simulation of fast-flow ESR spectra of free radicals from two related compounds, tryptamine and 3-methylindole. Analysis of these three compounds' β-methylene hydrogen HFC data along with equivalent l-tyrosine data has led to a new computational method that can distinguish between these two amino acid free radicals in proteins without dependence on isotope labeling, electron nuclear double resonance or high-field ESR. This approach also produces geometric parameters (dihedral angles for the β-methylene hydrogens) which should facilitate protein site assignment of observed l-tryptophan radicals as has been done for l-tyrosine radicals. PMID:18433127

  2. Electron work function of stepped tungsten surfaces

    International Nuclear Information System (INIS)

    Krahl-Urban, B.

    1976-03-01

    The electron work function of tungsten (110) vicinal faces was measured with the aid of thermionic emission, and its dependence on the crystallographic orientation and the surface structure was investigated. The thermionic measurements were evaluated with the aid of the Richardson plot. The real temperature of the emitting tungsten faces was determined with an accuracy of +- 0.5% in the range between 2,200 and 2,800 K. The vicinal faces under investigation have been prepared with an orientation exactness of +- 15'. In the tungsten (110) vicinal faces under investigation, a strong dependence of the temperature coefficient d PHI/dT of the work function on the crystallographic orientation was found. A strong influence of the edge structure as well as of the step density on the temperature coefficient was observed. (orig./HPOE) [de

  3. Discontinuous approximate molecular electronic wave-functions

    International Nuclear Information System (INIS)

    Stuebing, E.W.; Weare, J.H.; Parr, R.G.

    1977-01-01

    Following Kohn, Schlosser and Marcus and Weare and Parr an energy functional is defined for a molecular problem which is stationary in the neighborhood of the exact solution and permits the use of trial functions that are discontinuous. The functional differs from the functional of the standard Rayleigh--Ritz method in the replacement of the usual kinetic energy operators circumflex T(μ) with operators circumflex T'(μ) = circumflex T(μ) + circumflex I(μ) generates contributions from surfaces of nonsmooth behavior. If one uses the nabla PSI . nabla PSI way of writing the usual kinetic energy contributions, one must add surface integrals of the product of the average of nabla PSI and the change of PSI across surfaces of discontinuity. Various calculations are carried out for the hydrogen molecule-ion and the hydrogen molecule. It is shown that ab initio calculations on molecules can be carried out quite generally with a basis of atomic orbitals exactly obeying the zero-differential overlap (ZDO) condition, and a firm basis is thereby provided for theories of molecular electronic structure invoking the ZDO aoproximation. It is demonstrated that a valence bond theory employing orbitals exactly obeying ZDO can provide an adequate account of chemical bonding, and several suggestions are made regarding molecular orbital methods

  4. Calculation of the Spontaneous Polarization and the Dielectric Constant as a Function of Temperature for

    Directory of Open Access Journals (Sweden)

    Hamit Yurtseven

    2012-01-01

    Full Text Available The temperature dependence of the spontaneous polarization P is calculated in the ferroelectric phase of KH2PO4 (KDP at atmospheric pressure (TC = 122 K. Also, the dielectric constant ε is calculated at various temperatures in the paraelectric phase of KDP at atmospheric pressure. For this calculation of P and ε, by fitting the observed Raman frequencies of the soft mode, the microscopic parameters of the pure tunnelling model are obtained. In this model, the proton-lattice interaction is not considered and the collective proton mode is identified with the soft-mode response of the system. Our calculations show that the spontaneous polarization decreases continuously in the ferroelectric phase as approaching the transition temperature TC. Also, the dielectric constant decreases with increasing temperature and it diverges in the vicinity of the transition temperature (TC = 122 K for KDP according to the Curie-Weiss law.

  5. Mean-Variance portfolio optimization by using non constant mean and volatility based on the negative exponential utility function

    Science.gov (United States)

    Soeryana, Endang; Halim, Nurfadhlina Bt Abdul; Sukono, Rusyaman, Endang; Supian, Sudradjat

    2017-03-01

    Investments in stocks investors are also faced with the issue of risk, due to daily price of stock also fluctuate. For minimize the level of risk, investors usually forming an investment portfolio. Establishment of a portfolio consisting of several stocks are intended to get the optimal composition of the investment portfolio. This paper discussed about optimizing investment portfolio of Mean-Variance to stocks by using mean and volatility is not constant based on the Negative Exponential Utility Function. Non constant mean analyzed using models Autoregressive Moving Average (ARMA), while non constant volatility models are analyzed using the Generalized Autoregressive Conditional heteroscedastic (GARCH). Optimization process is performed by using the Lagrangian multiplier technique. As a numerical illustration, the method is used to analyze some stocks in Indonesia. The expected result is to get the proportion of investment in each stock analyzed

  6. The order of three lowest-energy states of the six-electron harmonium at small force constant

    Energy Technology Data Exchange (ETDEWEB)

    Strasburger, Krzysztof [Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław (Poland)

    2016-06-21

    The order of low-energy states of six-electron harmonium is uncertain in the case of strong correlation, which is not a desired situation for the model system being considered for future testing of approximate methods of quantum chemistry. The computational study of these states has been carried out at the frequency parameter ω = 0.01, using the variational method with the basis of symmetry-projected, explicitly correlated Gaussian (ECG) lobe functions. It has revealed that the six-electron harmonium at this confinement strength is an octahedral Wigner molecule, whose order of states is different than in the strong confinement regime and does not agree with the earlier predictions. The results obtained for ω = 0.5 and 10 are consistent with the findings based on the Hund’s rules for the s{sup 2}p{sup 4} electron configuration. Substantial part of the computations has been carried out on the graphical processing units and the efficiency of these devices in calculation of the integrals over ECG functions has been compared with traditional processors.

  7. Electron exchange by hexakis(tert-butyl-isocyanide)- and hexakis(cyclohexyl isocyanide)manganese(I,II). Solvent effect on the rate constant and the volume of activation

    International Nuclear Information System (INIS)

    Stebler, M.; Nielson, R.M.; Siems, W.F.; Hunt, J.P.; Dodgen, H.W.; Wherland, H.W.

    1988-01-01

    The rate of electron self-exchange of Mn(CNC(CH 3 ) 3 ) 6 +/2+ and Mn(CNC 6 H 11 ) 6 +/2+ as the BF 4 - salts has been measured by 55 Mn NMR line broadening as a function of pressure, temperature, and concentration in acetonitrile, bromobenzene, benzonitrile, acetone, diethyl ketone, methanol, ethanol, methylene chloride, and trimethyl phosphate, and various binary mixtures of methylene chloride, bromobenzene, and acetonitrile. The values of ΔV double dagger obtained are negative and cover a range of ca. 12 cm 3 /mol, which is limited by ion pairing in the solvents of lower dielectric constant. The variation of the ambient pressure rate constant with solvent is qualitatively different for Mn(CNC(CH 3 ) 3 ) 6 +/2+ reaction than was observed for the Mn(CNC 6 H 11 ) 6 +/2+ reaction. This is taken as further evidence for a significant influence of rather subtle differences in solvation on the molecular level that are not approximated by dielectric continuum models. 30 references, 3 tables

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

    Science.gov (United States)

    Soudackov, Alexander V; Hammes-Schiffer, Sharon

    2015-11-21

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

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

    International Nuclear Information System (INIS)

    Soudackov, Alexander V.; Hammes-Schiffer, Sharon

    2015-01-01

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

  10. Econometric estimation of the “Constant Elasticity of Substitution" function in R

    DEFF Research Database (Denmark)

    Henningsen, Arne; Henningsen, Geraldine

    for estimating the traditional CES function with two inputs as well as nested CES functions with three and four inputs. Furthermore, we demonstrate how these approaches can be applied in R using the add-on package micEconCES and we describe how the various estimation approaches are implemented in the mic......EconCES package. Finally, we illustrate the usage of this package by replicating some estimations of CES functions that are reported in the literature....

  11. Wave function of free electron in a strong laser plasma

    International Nuclear Information System (INIS)

    Zhu Shitong; Shen Wenda; Guo Qizhi

    1993-01-01

    The wave function of free electron in a strong laser plasma is obtained by solving exactly the Dirac equation in a curved space-time with optical metric for the laser plasma. When the laser field is diminished to zero, the wave function is naturally reduced to relativistic wave function of free electron. The possible application of the wave function is discussed

  12. Validating and analyzing EPR hyperfine coupling constants with density functional theory

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Kongsted, Jacob; Sauer, Stephan P. A.

    2013-01-01

    Electron Paramagnetic Resonance (EPR) is a central spectroscopic technique for compounds with non-zero spin. The effective parameters from the EPR spin-Hamiltonian can today be calculated from rst principles using quantum chemical methods. We focus here on the hyperne coupling tensor, A, which....... Unfortunately both organometallic and traditional coordination complexes show a completely different behavior, where the core contributions to AKiso either are comparable (“class 2”) or far exceed (“class 3”) the contributions from the frontier orbitals. Agreement with experiment can for these complexes only...

  13. Tautomers and Acid Dissociation Constants of 6-Selenoguanine from Density Functional Theoretical Calculations

    International Nuclear Information System (INIS)

    Kim, Yong Seong; Jang, Yun Hee; Cho, Hyun; Hwang, Sun Gu

    2010-01-01

    The relative stabilities of the tautomers of SeG were calculated. In the aqueous phase, amino-seleno form was the major tautomer of neutral SeG with a minor contribution from the other amino-seleno form. The presence of the selenolic form was negligible from the calculations. The microscopic and macroscopic pKa values in the aqueous phase were calculated from this scheme. The calculated pKa value was in good agreement with the experimental data. These results demonstrated that this method could predict and explain the acid-base properties of SeG and could be used to understand the behavior of the species. A number of analogues of nucleic acid bases have been the target of extensive studies because of their importance in many biological studies. The oxygen of both purine and pyrimidine bases is substituted with sulfur or selenium to produce an important class of analogues. 6-Selenoguanine (SeG) has a significant activity against L5178Y lymphoma cells. However, the detailed mechanism of the antiplastic action is not known yet. Information on the acid dissociation constants and the tautomerism of the molecules is required to provide a molecular level understanding of biological processes. Proton-transfer in the nucleic acid pairs and the presence of the tautomeric equilibrium play an important role in the mispair formation during the DNA replication

  14. Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

    Science.gov (United States)

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

    2011-11-14

    We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

  15. On sign constant solutions of certain boundary value problems for second-order functional differential equations

    Czech Academy of Sciences Publication Activity Database

    Lomtatidze, Alexander; Vodstrčil, Petr

    2005-01-01

    Roč. 84, č. 2 (2005), s. 197-209 ISSN 0003-6811 Institutional research plan: CEZ:AV0Z10190503 Keywords : second order linear functional differential equations * nonnegative solution * two-point boundary value problem Subject RIV: BA - General Mathematics http://www.tandfonline.com/doi/full/10.1080/00036810410001724427

  16. Large Quantum Probability Backflow and the Azimuthal Angle-Angular Momentum Uncertainty Relation for an Electron in a Constant Magnetic Field

    Science.gov (United States)

    Strange, P.

    2012-01-01

    In this paper we demonstrate a surprising aspect of quantum mechanics that is accessible to an undergraduate student. We discuss probability backflow for an electron in a constant magnetic field. It is shown that even for a wavepacket composed entirely of states with negative angular momentum the effective angular momentum can take on positive…

  17. Covalent addition of chitosan to graphene sheets: Density functional theory explorations of quadrupole coupling constants

    Science.gov (United States)

    Mokhtari, Ali; Harismah, Kun; Mirzaei, Mahmoud

    2015-12-01

    Density functional theory (DFT) calculations have been performed to detect the stabilities and properties of chitosan-functionalized graphene and graphene-oxide structures (G-Chit and GO-Chit). The model systems with two different sizes of sheets have been optimized and the molecular and atomic properties have been evaluated for them. The results indicated that investigated G-Chit and GO-Chit structures could be considered as stable structures but with different properties. The properties for GO and GO-Chit structures are almost similar; however, they are different from the original G and G-Chit structures. The results also indicated that the properties could be also size-dependent, in which different molecular and atomic properties have been observed for the investigate G sheets.

  18. Initial Sensorimotor and Cardiovascular Data Acquired from Soyuz Landings: Establishing a Functional Performance Recovery Time Constant

    Science.gov (United States)

    Reschke, M. F.; Kozlovskaya, I. B.; Kofman, I. S.; Tomilovskaya, E. S.; Cerisano, J. M.; Bloomberg, J. J.; Stenger, M. B.; Platts, S. H.; Rukavishnikov, I. V.; Fomina, E. V.; hide

    2015-01-01

    INTRODUCTION Testing of crew responses following long-duration flights has not been previously possible until a minimum of more than 24 hours after landing. As a result, it has not been possible to determine the trend of the early recovery process, nor has it been possible to accurately assess the full impact of the decrements associated with long-duration flight. To overcome these limitations, both the Russian and U.S. programs have implemented joint testing at the Soyuz landing site. This International Space Station research effort has been identified as the functional Field Test, and represents data collect on NASA, Russian, European Space Agency, and Japanese Aerospace Exploration Agency crews. RESEARCH The primary goal of this research is to determine functional abilities associated with long-duration space flight crews beginning as soon after landing as possible on the day of landing (typically within 1 to 1.5 hours). This goal has both sensorimotor and cardiovascular elements. To date, a total of 15 subjects have participated in a 'pilot' version of the full 'field test'. The full version of the 'field test' will assess functional sensorimotor measurements included hand/eye coordination, standing from a seated position (sit-to-stand), walking normally without falling, measurement of dynamic visual acuity, discriminating different forces generated with the hands (both strength and ability to judge just noticeable differences of force), standing from a prone position, coordinated walking involving tandem heel-to-toe placement (tested with eyes both closed and open), walking normally while avoiding obstacles of differing heights, and determining postural ataxia while standing (measurement of quiet stance). Sensorimotor performance has been obtained using video records, and data from body worn inertial sensors. The cardiovascular portion of the investigation has measured blood pressure and heart rate during a timed stand test in conjunction with postural ataxia

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH 4 , NH 3 , H 2 O, SiH 4 , PH 3 , SH 2 , C 2 H 2 , C 2 H 4 , and C 2 H 6 . The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states

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

    Energy Technology Data Exchange (ETDEWEB)

    Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

    2015-12-28

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

  1. Suppression of electron waves in relation to the deformation of the electron beam distribution function

    International Nuclear Information System (INIS)

    Fukumasa, O.; Itatani, R.

    1978-01-01

    The change of the electron beam distribution function due to the wave excited by the beam density modulation is observed, in relation to the suppression of electron waves in a beam-plasma system. (Auth.)

  2. How we can Transform the Constant Alpha Value into a Variable Function

    International Nuclear Information System (INIS)

    Acosta P, C.F.; Sordi, G.M.A.A.

    2006-01-01

    For the cost-benefit analysis used in the quantitative decision aiding techniques the alpha value is the aim of the question, because it is the alpha value that, directly or indirectly determines the analytical solution Y, consequently, the workers doses distribution involved with ionizing radiation source. Currently, each country adopts a single alpha value that can be linked to the annual gross product (GNP) per capita. Otherwise, the risks due to the ionizing radiation practices Y the ultimate objective, that is, to decrease the doses to admissible levels, are the same in any place of the world. In this case, it seems reasonable to think that the alpha value would be the same in every country. With this view, this paper has the objective to present, as suggestion, how it is possible to make a variable of the alpha value. To achieve this goal using a rigorous mathematical model, the protection options were linked by a curve selected among several curves that best fit in place of the straight line as the ICRP does. The curve selection was applied to the small uranium mine example provide by ICRP in publication number 55. Introducing a variable alpha value as function of the highest individual dose, their values will not depend on the GNP per capita anymore, but on the maximum individual dose distribution Y the length of time necessary to comprise, if possible, the aim of 1/10 of the annual dose limits for workers foreseen in the successive optimizations, that is, to range the individual dose zone considered acceptable. (Author)

  3. Calculating the Ionization Constant of Functional Groups of Carboxyl Ion Exchangers

    Science.gov (United States)

    Meychik, N. R.; Stepanov, S. I.; Nikolaeva, Yu. I.

    2018-02-01

    The potentiometric titration of a weakly basic carboxyl cation exchanger, obtained via alkaline hydrolysis of an acrylonitrile copolymer with divinyl benzene (degree of crosslinking, 12%) in a wide range of variation in a solution of pH (2-12) and NaCl (concentration 0.01, 0.1, 0.5, 1 M), is considered. The maximum ion-exchange capacity of the ion exchanger for Na+ is determined (10.10 ± 0.088 mmol/g of the dry mass) and found to be independent of the solution's ionic strength. It is established that in the investigated range of NaCl concentrations and pH, the acid-base balance is adequately described by Gregor's equation. The parameters of this equation are calculated as a function of the NaCl concentration: p K a = 8.13 ± 0.04, n = 1.50 ± 0.02 for 0.01 M; p K a = 6.56 ± 0.04, n = 2.60 ± 0.07 for 0.1 M; and p K a = 5.66 ± 0.6, n = 2.62 ± 0.06 for 0.5 and 1 M. It is shown that to describe the acid-base balance correctly within the proposed model we must estimate the adequacy of the experimental and calculated values of the ion exchanger's capacity at each pH value according to the calculated parameters of Gregor's equation.

  4. How we can Transform the Constant Alpha Value into a Variable Function

    Energy Technology Data Exchange (ETDEWEB)

    Acosta P, C.F.; Sordi, G.M.A.A. [Instituto de Pesquisas Energeticas e Nucleares, Sao Paulo (Brazil)]. e-mail: cani@osite.com.br

    2006-07-01

    For the cost-benefit analysis used in the quantitative decision aiding techniques the alpha value is the aim of the question, because it is the alpha value that, directly or indirectly determines the analytical solution Y, consequently, the workers doses distribution involved with ionizing radiation source. Currently, each country adopts a single alpha value that can be linked to the annual gross product (GNP) per capita. Otherwise, the risks due to the ionizing radiation practices Y the ultimate objective, that is, to decrease the doses to admissible levels, are the same in any place of the world. In this case, it seems reasonable to think that the alpha value would be the same in every country. With this view, this paper has the objective to present, as suggestion, how it is possible to make a variable of the alpha value. To achieve this goal using a rigorous mathematical model, the protection options were linked by a curve selected among several curves that best fit in place of the straight line as the ICRP does. The curve selection was applied to the small uranium mine example provide by ICRP in publication number 55. Introducing a variable alpha value as function of the highest individual dose, their values will not depend on the GNP per capita anymore, but on the maximum individual dose distribution Y the length of time necessary to comprise, if possible, the aim of 1/10 of the annual dose limits for workers foreseen in the successive optimizations, that is, to range the individual dose zone considered acceptable. (Author)

  5. Relations among several nuclear and electronic density functional reactivity indexes

    Science.gov (United States)

    Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel

    2003-11-01

    An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.

  6. Memory function formalism applied to electronic transport in disordered systems

    International Nuclear Information System (INIS)

    Cunha Lima, I.C. da

    1984-01-01

    Memory function formalism is briefly reviewed and applied to electronic transport using the projection operator technique. The resistivity of a disordered 2-D electron gas under strong magnetic field is obtained in terms of force-force correlation function. (Author) [pt

  7. Effect of the nitrogen unshared electron pair on the direct /sup 13/C-/sup 13/C spin-spin coupling constant of a neighboring bond in oximes

    Energy Technology Data Exchange (ETDEWEB)

    Shcherbakov, V.V.; Krivdin, L.B.; Kalabin, G.A.; Trofimov, B.A.

    1986-11-20

    The authors have previously established that the direct /sup 13/C-/sup 13/C coupling constants are stereospecific relative to the orientation of unshared electron pairs (UEP) of nitrogen and oxygen atoms. Here they show that the nitrogen UEP produces a positive contribution to the direct /sup 13/C-/sup 13/C coupling constant of an adjacent syn-periplanar carbon-carbon bond and not to a negative contribution of the corresponding constant of the anti-periplanar bond. Thus, the observed effect is not a consequence of the interaction of the heteroatom UEP with the anti-bonding orbital of the adjacent anti-periplanar bond (n/sub o-o/* interaction) as in the case of anomeric and related effects.

  8. Strict calculation of electron energy distribution functions in inhomogeneous plasmas

    International Nuclear Information System (INIS)

    Winkler, R.

    1996-01-01

    It is objective of the paper to report on strict calculations of the velocity or energy distribution function function and related macroscopic properties of the electrons from appropriate electron kinetic equations under various plasma conditions and to contribute to a better understanding of the electron behaviour in inhomogeneous plasma regions. In particular, the spatial relaxation of plasma electrons acted upon by uniform electric fields, the response of plasma electrons on spatial disturbances of the electric field, the electron kinetics under the impact of space charge field confinement in the dc column plasma and the electron velocity distribution is stronger field as occurring in the electrode regions of a dc glow discharge is considered. (author)

  9. Interaction of hydrated electron with dietary flavonoids and phenolic acids. Rate constants and transient spectra studied by pulse radiolysis

    International Nuclear Information System (INIS)

    Cai, Zhongli; Li, Xifeng; Katsumura, Yosuke

    2000-01-01

    The reaction rate constants and transient spectra of 11 flavonoids and 4 phenolic acids reacting with e aq - at neutral pH were measured. The results suggest that C 4 keto group is the active site for e aq - to attack on flavonoids and phenolic acids, while the o-dihydroxy structure in B-ring, the C 2,3 double bond, the C 3 -OH group and glycosylation have little effects on the e aq - scavenging activities. (author)

  10. Response function and optimum configuration of semiconductor backscattered-electron detectors for scanning electron microscopes

    International Nuclear Information System (INIS)

    Rau, E. I.; Orlikovskiy, N. A.; Ivanova, E. S.

    2012-01-01

    A new highly efficient design for semiconductor detectors of intermediate-energy electrons (1–50 keV) for application in scanning electron microscopes is proposed. Calculations of the response function of advanced detectors and control experiments show that the efficiency of the developed devices increases on average twofold, which is a significant positive factor in the operation of modern electron microscopes in the mode of low currents and at low primary electron energies.

  11. Interaction of hydrated electron with dietary flavonoids and phenolic acids. Rate constants and transient spectra studied by pulse radiolysis

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Zhongli; Li, Xifeng; Katsumura, Yosuke [Tokyo Univ., Tokai, Ibaraki (Japan). Nuclear Engineering Research Lab

    2000-03-01

    The reaction rate constants and transient spectra of 11 flavonoids and 4 phenolic acids reacting with e{sub aq}{sup -} at neutral pH were measured. The results suggest that C{sub 4} keto group is the active site for e{sub aq}{sup -} to attack on flavonoids and phenolic acids, while the o-dihydroxy structure in B-ring, the C{sub 2,3} double bond, the C{sub 3}-OH group and glycosylation have little effects on the e{sub aq}{sup -} scavenging activities. (author)

  12. Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

    Science.gov (United States)

    Doi, Shotaro; Akai, Hisazumi

    2014-03-01

    Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

  13. Development of functional polymers by electron beam

    International Nuclear Information System (INIS)

    Okamoto, Jiro

    1992-01-01

    Radiation-induced grafting is known as a method for introducing functional groups in a variety of polymers and inorganic substances. Various radiation grafting methods have been extensively developed in the early years and these have been the basis for radiation grafting research and development since that time. These are the preirradiation, the mutual, and the peroxide methods. Most of these methods investigated have been to create active sites on a polymer backbone by irradiation and reacting these with monomer which can then propagate to form grafted side chains of different structure. In this paper, the radiation grafting methods will be described and discussed in some detail together with their advantages and disadvantages. A few typical examples will be discussed with reference to research and development of functional materials such as ion exchange membrane, pervaporation membrane, fibrous ion exchanger and fibrous chelating agent for metal ions. (author)

  14. Influence of electronic and steric effects on stability constants and electrochemical reversibility of divalent ion complexes with glycine and sarcosine

    International Nuclear Information System (INIS)

    Cukrowski, Ignacy; Marques, Helder M.; Mkwizu, Tumaini S.; Magampa, Philemon P.; Serge, Claudette

    2007-01-01

    Cd II complexes with glycine (gly) and sarcosine (sar) were studied by glass electrode potentiometry, direct current polarography, virtual potentiometry, and molecular modelling. The electrochemically reversible Cd II -glycine-OH labile system was best described by a model consisting of M(HL), ML, ML 2 , ML 3 , ML(OH) and ML 2 (OH) (M = Cd II , L = gly) with the overall stability constants, as log β, determined to be 10.30 ± 0.05, 4.21 ± 0.03, 7.30 ± 0.05, 9.84 ± 0.04, 8.9 ± 0.1, and 10.75 ± 0.10, respectively. In case of the electrochemically quasi-reversible Cd II -sarcosine-OH labile system, only ML, ML 2 and ML 3 (M = Cd II , L = sar) were found and their stability constants, as log β, were determined to be 3.80 ± 0.03, 6.91 ± 0.07, and 8.9 ± 0.4, respectively. Stability constants for the ML complexes, the prime focus of this work, were thus established with an uncertainty smaller than 0.05 log units. The observed departure from electrochemical reversibility for the Cd-sarcosine-OH system was attributed mainly to the decrease in the transfer coefficient α. The MM2 force field, supplemented by additional parameters, reproduced the reported crystal structures of diaqua-bis(glycinato-O,N)nickel(II) and fac-tri(glycinato)-nickelate(II) very well. These parameters were used to predict structures of all possible isomers of (i) [Ni(H 2 O) 4 (gly)] + and [Ni(H 2 O) 4 (sar)] + ; and (ii) [Ni(H 2 O) 3 (IDA)] and [Ni(H 2 O) 3 (MIDA)] (IDA = iminodiacetic acid, MIDA = N-methyl iminodiacetic acid) by molecular mechanics/simulated annealing methods. The change in strain energy, ΔU str , that accompanies the substitution of one ligand by another (ML + L' → ML' + L), was computed and a strain energy ΔU str = +0.28 kcal mol -1 for the reaction [Ni(H 2 O) 4 (gly)] + + sar → [Ni(H 2 O) 4 (sar)] + + gly was found. This predicts the monoglycine complex to be marginally more stable. By contrast, for the reaction [Ni(H 2 O) 3 IDA] + MIDA → [Ni(H 2 O) 3 MIDA] + IDA

  15. The Work Function Associated with Ultra-relativistic Electron ...

    Indian Academy of Sciences (India)

    The energy required to liberate an electron in the Fermi level is the work function and is ... potential difference will be developed across a thin gap, called the polar gap. This ... The emission of electrons from the polar region of neutron stars is.

  16. Correlation function and electronic spectral line broadening in relativistic plasmas

    Directory of Open Access Journals (Sweden)

    Douis S.

    2013-01-01

    Full Text Available The electrons dynamics and the time autocorrelation function Cee(t for the total electric microfield of the electrons on positive charge impurity embedded in a plasma are considered when the relativistic dynamic of the electrons is taken into account. We have, at first, built the effective potential governing the electrons dynamics. This potential obeys a nonlinear integral equation that we have solved numerically. Regarding the electron broadening of the line in plasma, we have found that when the plasma parameters change, the amplitude of the collision operator changes in the same way as the time integral of Cee(t. The electron-impurity interaction is taken at first time as screened Deutsh interaction and at the second time as Kelbg interaction. Comparisons of all interesting quantities are made with respect to the previous interactions as well as between classical and relativistic dynamics of electrons.

  17. Structure functions in electron-nucleon deep inelastic scattering

    Energy Technology Data Exchange (ETDEWEB)

    Saleem, M.; Fazal-E-Aleem (University of the Punjab, Lahore (Pakistan). Dept. of Physics)

    1982-06-26

    The phenomenological expressions for the structure functions in electron-nucleon deep inelastic scattering are proposed and are shown to satisfy the experimental data as well as a number of sum rules.

  18. Optical constants correlated electrons-spin of micro doughnuts of Mn-doped ZnO films

    CSIR Research Space (South Africa)

    Nkosi, SS

    2013-09-01

    Full Text Available Diluted magnetic semiconductor (DMS) Mn:ZnO thin films with “ring-like or doughnut-like” structures were grown using aerosol spray pyrolysis for 20 and 30 min. Electron paramagnetic resonance revealed the ferromagnetic ordering which varies with Mn...

  19. Nuclear constants

    International Nuclear Information System (INIS)

    Foos, J.

    1999-01-01

    This paper is written in two tables. The first one describes the different particles (bosons and fermions). The second one gives the isotopes nuclear constants of the different elements, for Z = 1 to 56. (A.L.B.)

  20. Nuclear constants

    International Nuclear Information System (INIS)

    Foos, J.

    2000-01-01

    This paper is written in two tables. The first one describes the different particles (bosons and fermions). The second one gives the isotopes nuclear constants of the different elements, for Z = 56 to 68. (A.L.B.)

  1. Nuclear constants

    International Nuclear Information System (INIS)

    Foos, J.

    1998-01-01

    This paper is made of two tables. The first table describes the different particles (bosons and fermions) while the second one gives the nuclear constants of isotopes from the different elements with Z = 1 to 25. (J.S.)

  2. Nuclear constants

    International Nuclear Information System (INIS)

    Foos, J.

    1999-01-01

    This paper is written in two tables. The first one describes the different particles (bosons and fermions). The second one gives the isotopes nuclear constants of the different elements, for Z = 56 to 68. (A.L.B.)

  3. Studies on functional polymer films utilizing low energy electron beam

    International Nuclear Information System (INIS)

    Ando, Masayuki

    1992-01-01

    Also in adhesives and tackifiers, with the expansion of the fields of application, the required characteristics have become high grade and complex. As one of them, the instantaneous hardening of adhesives can be taken up. In the field of lamination works, the low energy type electron beam accelerators having the linear filament of accelerating voltage below 300 kV were developed in 1970s, and the interest in the development of electron beam-handened adhesives has heightend. The authors have carried out research aiming at heightening the functions of the polymer films obtained by electron beam hardening reaction, and developed the adhesives. In this report, the features of electron beam hardening reaction, the structure and properties of electron beam-hardened polymer films and the molecular design of electron beam-hardened monomer oligomers are described. The feature of electron beam hardening reaction is the cross-linking of high degree as the structure of oligomers is maintained. By controlling the structure at the time of electron beam hardening, the heightening of the functions of electron beam-hardened polymer films is feasible. (K.I.)

  4. Electron Beam Induced Functionalization of Fluoropolymers

    International Nuclear Information System (INIS)

    Lappan, U.

    2006-01-01

    Ionizing radiation affects the properties of polymers by chain scission and cross-linking reactions. One process will usually predominate, depending on the chemical structure of the polymer and the irradiation conditions such as temperature and atmosphere. Poly(tetrafluoroethylene) (PTFE) and the perfluorinated copolymers poly(tetrafluoroethylene-co-hexafluoropropylene) (FEP) and poly(tetrafluoroethylene-co-perfluoropropylvinyl ether) (PFA) undergo predominantly chain scission, if the irradiation is performed at room temperature. This shortcoming is exploited by converting PTFE into low molecular weight micropowders. The irradiation of PTFE in the presence of air results in micropowders functionalized with oxygen-containing groups. The concentration of end groups was investigated by FTIR and 19F solid-state NMR. The data were used to calculate number-average molecular weights. It was demonstrated that PTFE can be cross-linked by irradiation above its crystalline melting temperature in an oxygen-free atmosphere. Evidence for cross-links in PTFE was derived directly from structural information using 19 F solid-state NMR. FEP is understood to undergo cross-linking by irradiation above the glass transition temperature. It was found that also PFA can be branched and cross-linked by irradiation under special conditions. Radiation-induced grafting of styrene into fluoropolymer films and subsequent sulfonation offers an attractive way to prepare proton exchange membranes. Recently, radiation-induced grafting into cross-linked PTFE was reported. Modified FEP, PFA and ETFE films have been used as base material in this study. The modified films have been prepared by irradiation in nitrogen atmosphere at different temperatures up to temperatures above the melting temperature of the fluoropolymer

  5. 'Syncing' Up with the Quinn-Rand-Strogatz Constant: Hurwitz-ZetaFunctions in Non-Linear physics

    Energy Technology Data Exchange (ETDEWEB)

    Durgin, Natalie J.; Garcia, Sofia M.; Flournoy, Tamara; Bailey,David H.

    2007-12-01

    This work extends the analytical and computationalinvestigation of the Quinn-Rand-Strogatz (QRS) constants from non-linearphysics. The QRS constants (c1, c2, ..., cN) are found in a Winfreeoscillator mean-field system used to examine the transition of coupledoscillators as they lose synchronization. The constants are part of anasymptotic expansion of a function related to the oscillatorsynchronization. Previous work used high-precision software packages toevaluate c1 to 42 decimal-digits, which made it possible to recognize andprove that c1 was the root of a certain Hurwitz-zeta function. Thisallowed a value of c2 to beconjectured in terms of c1. Therefore thereis interest in determining the exact values of these constants to highprecision in the hope that general relationships can be establishedbetween the constants and the zeta functions. Here, we compute the valuesof the higher order constants (c3, c4) to more than 42-digit precision byextending an algorithm developed by D.H. Bailey, J.M. Borwein and R.E.Crandall. Several methods for speeding up the computation are exploredand an alternate proof that c1 is the root of a Hurwitz-zeta function isattempted.

  6. Empirical Method to Estimate Hydrogen Embrittlement of Metals as a Function of Hydrogen Gas Pressure at Constant Temperature

    Science.gov (United States)

    Lee, Jonathan A.

    2010-01-01

    High pressure Hydrogen (H) gas has been known to have a deleterious effect on the mechanical properties of certain metals, particularly, the notched tensile strength, fracture toughness and ductility. The ratio of these properties in Hydrogen as compared to Helium or Air is called the Hydrogen Environment Embrittlement (HEE) Index, which is a useful method to classify the severity of H embrittlement and to aid in the material screening and selection for safety usage H gas environment. A comprehensive world-wide database compilation, in the past 50 years, has shown that the HEE index is mostly collected at two conveniently high H pressure points of 5 ksi and 10 ksi near room temperature. Since H embrittlement is directly related to pressure, the lack of HEE index at other pressure points has posed a technical problem for the designers to select appropriate materials at a specific H pressure for various applications in aerospace, alternate and renewable energy sectors for an emerging hydrogen economy. Based on the Power-Law mathematical relationship, an empirical method to accurately predict the HEE index, as a function of H pressure at constant temperature, is presented with a brief review on Sievert's law for gas-metal absorption.

  7. A Functional Analysis of Circadian Pacemakers in Nocturnal Rodents. III. Heavy Water and Constant Light : Homeostasis of Frequency?

    NARCIS (Netherlands)

    Daan, Serge; Pittendrigh, Colin S.

    1976-01-01

    1. In a preceding paper differences in the lability of the freerunning circadian period (τ) in constant darkness (DD) were described among four species of rodents. This lability (i) is strongly correlated with the responses of τ to (ii) D2O-administration and to (iii) constant light (LL) of various

  8. Are fundamental constants really constant

    International Nuclear Information System (INIS)

    Norman, E.B.

    1986-01-01

    Reasons for suspecting that fundamental constants might change with time are reviewed. Possible consequences of such variations are examined. The present status of experimental tests of these ideas is discussed

  9. Identifying the molecular functions of electron transport proteins using radial basis function networks and biochemical properties.

    Science.gov (United States)

    Le, Nguyen-Quoc-Khanh; Nguyen, Trinh-Trung-Duong; Ou, Yu-Yen

    2017-05-01

    The electron transport proteins have an important role in storing and transferring electrons in cellular respiration, which is the most proficient process through which cells gather energy from consumed food. According to the molecular functions, the electron transport chain components could be formed with five complexes with several different electron carriers and functions. Therefore, identifying the molecular functions in the electron transport chain is vital for helping biologists understand the electron transport chain process and energy production in cells. This work includes two phases for discriminating electron transport proteins from transport proteins and classifying categories of five complexes in electron transport proteins. In the first phase, the performances from PSSM with AAIndex feature set were successful in identifying electron transport proteins in transport proteins with achieved sensitivity of 73.2%, specificity of 94.1%, and accuracy of 91.3%, with MCC of 0.64 for independent data set. With the second phase, our method can approach a precise model for identifying of five complexes with different molecular functions in electron transport proteins. The PSSM with AAIndex properties in five complexes achieved MCC of 0.51, 0.47, 0.42, 0.74, and 1.00 for independent data set, respectively. We suggest that our study could be a power model for determining new proteins that belongs into which molecular function of electron transport proteins. Copyright © 2017 Elsevier Inc. All rights reserved.

  10. Electronic fitness function for screening semiconductors as thermoelectric materials

    International Nuclear Information System (INIS)

    Xing, Guangzong; Sun, Jifeng; Li, Yuwei; Fan, Xiaofeng

    2017-01-01

    Here, we introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between σ and S based on the complexity of the electronic structures regardless of specific origin (e.g., isosurface corrugation, valley degeneracy, heavy-light bands mixture, valley anisotropy or reduced dimensionality). This function is well suited for application in high throughput screening. We applied this function to 75 different thermoelectric and potential thermoelectric materials including full- and half-Heuslers, binary semiconductors, and Zintl phases. We find an efficient screening using this transport function. The EFF identifies known high-performance p- and n-type Zintl phases and half-Heuslers. In addition, we find some previously unstudied phases with superior EFF.

  11. On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. V. Comparison and Properties of Electrochemical and Chemical Rate Constants

    Science.gov (United States)

    Marcus, R. A.

    1962-01-01

    Using a theory of electron transfers which takes cognizance of reorganization of the medium outside the inner coordination shell and of changes of bond lengths inside it, relations between electrochemical and related chemical rate constants are deduced and compared with the experimental data. A correlation is found, without the use of arbitrary parameters. Effects of weak complexes with added electrolytes are included under specified conditions. The deductions offer a way of coordinating a variety of data in the two fields, internally as well as with each those in another. For example, the rate of oxidation or reduction of a series of related reactants by one reagent is correlated with that of another and with that of the corresponding electrochemical oxidation-reduction reaction, under certain specified conditions. These correlations may also provide a test for distinguishing an electron from an atom transfer mechanism. (auth)

  12. Design and construction of constant voltage and current regulated source with proper characteristics to be used in electronics laboratory designs

    International Nuclear Information System (INIS)

    Peon A, R.

    1978-01-01

    A regulated direct current feeding source was designed for the Nuclear Energy National Institute Electronics Labortory, with the following characteristics: a) voltage input 105-130V a.c. 50-60 Hz; b) voltage output 0.40 V d.c.; c) output current 0-2 Amp d.c.; d) load regulation 0.001%; e) line regulation 0.001%; f) ripple and noise 200 μ Vpp; g) temperature interval 3-60 0 C; h) stability 0.5%; i) output impedance as voltage source 0.01 ohms; j) transient response 50 μ seg. Besides of operating normally, that is as voltage source or current-source through the front controls, the source can be used and interconnected with one or other compatible sources (autoseries, autoparallel and programmed reference). The source will cost 70,000 pesos approximately. (author)

  13. Vertex function for the coupling of an electron with intramolecular phonons: Exact results in the antiadiabatic limit

    International Nuclear Information System (INIS)

    Takada, Y.; Higuchi, T.

    1995-01-01

    The Green's-function techniques, especially the one developed in the preceding paper [Takada, Phys. Rev. B 52, 12 708 (1995)], are employed to calculate the electron-phonon vertex part as well as the electronic self-energy exactly on both real- and imaginary-frequency axes in the electron-phonon Holstein model with the on-site Coulomb repulsion in the limit in which the intramolecular phonon energy ω 0 is much larger than the electronic bandwidth. The rigorous vertex part is found to diverge at the frequencies at which an electron is locked by such local phonons with an infinitely strong effective coupling. Characteristic frequencies of this divergence, which are not equal to multiples of ω 0 , are calculated as a function of the electron-phonon bare coupling constant. Our results for the self-energy are checked successfully with the exact ones obtained by the Lang-Firsov canonical transformation

  14. A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

    Directory of Open Access Journals (Sweden)

    M. V. Tchernycheva

    2017-01-01

    Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

  15. Electron and ion distribution functions in magnetopause reconnection

    Science.gov (United States)

    Wang, S.; Chen, L. J.; Bessho, N.; Hesse, M.; Kistler, L. M.; Torbert, R. B.; Mouikis, C.; Pollock, C. J.

    2015-12-01

    We investigate electron and ion velocity distribution functions in dayside magnetopause reconnection events observed by the Cluster and MMS spacecraft. The goal is to build a spatial map of electron and ion distribution features to enable the indication of the spacecraft location in the reconnection structure, and to understand plasma energization processes. Distribution functions, together with electromagnetic field structures, plasma densities, and bulk velocities, are organized and compared with particle-in-cell simulation results to indicate the proximities to the reconnection X-line. Anisotropic features in the distributions of magnetospheric- and magnetosheath- origin electrons at different locations in the reconnection inflow and exhaust are identified. In particular, parallel electron heating is observed in both the magnetosheath and magnetosphere inflow regions. Possible effects of the guide field strength, waves, and upstream density and temperature asymmetries on the distribution features will be discussed.

  16. Imaging electron wave functions inside open quantum rings.

    Science.gov (United States)

    Martins, F; Hackens, B; Pala, M G; Ouisse, T; Sellier, H; Wallart, X; Bollaert, S; Cappy, A; Chevrier, J; Bayot, V; Huant, S

    2007-09-28

    Combining scanning gate microscopy (SGM) experiments and simulations, we demonstrate low temperature imaging of the electron probability density |Psi|(2)(x,y) in embedded mesoscopic quantum rings. The tip-induced conductance modulations share the same temperature dependence as the Aharonov-Bohm effect, indicating that they originate from electron wave function interferences. Simulations of both |Psi|(2)(x,y) and SGM conductance maps reproduce the main experimental observations and link fringes in SGM images to |Psi|(2)(x,y).

  17. Electron energy distribution function control in gas discharge plasmas

    International Nuclear Information System (INIS)

    Godyak, V. A.

    2013-01-01

    The formation of the electron energy distribution function (EEDF) and electron temperature in low temperature gas discharge plasmas is analyzed in frames of local and non-local electron kinetics. It is shown, that contrary to the local case, typical for plasma in uniform electric field, there is the possibility for EEDF modification, at the condition of non-local electron kinetics in strongly non-uniform electric fields. Such conditions “naturally” occur in some self-organized steady state dc and rf discharge plasmas, and they suggest the variety of artificial methods for EEDF modification. EEDF modification and electron temperature control in non-equilibrium conditions occurring naturally and those stimulated by different kinds of plasma disturbances are illustrated with numerous experiments. The necessary conditions for EEDF modification in gas discharge plasmas are formulated

  18. Dispersion of complex dielectric constant and electronic characteristics of the compounds Nb-Al and Nb-Ge with A15 structure

    International Nuclear Information System (INIS)

    Kuzmichev, N.D.; Levchenko, I.S.; Motulevich, G.P.

    1989-01-01

    This paper reports that the dispersions of complex dielectric constant of the compounds Nb-Al and Nb-Ge with A15 structure, used for determination of electronic characteristics and their variations with temperature, are measured in the 0.177-3.1 eV spectral interval at 295 and 670 K. The squares of the plasma frequencies ω 2 p of conduction electrons are obtained. In both compounds ω 2 p ∼ 19 eV 2 , which is 3.2 times less than for niobium. In this spectral interval, Nb-Al has four interband transition zones at 0.2, 0.35, 1.45, and 3.1 eV, while Nb-Ge has five such bands: 0.21, 0.32, 0.48, 0.95 and 2.0 eV. As the temperature increases ω 2 p of conduction electrons increases somewhat more than for usual metals (in both compounds), and the decrease in the analogous characteristic in the long-wave band for Nb-Ge is unusually great, preserving the sum of the changes, and there is also a significant decrease in the width of the long-wave band. These anomalies can be explained by thermal transfer of electrons from the base state of the long-wave band to the conduction band

  19. Effects of a constant rate infusion of detomidine on cardiovascular function, isoflurane requirements and recovery quality in horses.

    Science.gov (United States)

    Schauvliege, Stijn; Marcilla, Miguel Gozalo; Verryken, Kirsten; Duchateau, Luc; Devisscher, Lindsey; Gasthuys, Frank

    2011-11-01

    To examine the influence of a detomidine constant rate infusion (CRI) on cardiovascular function, isoflurane requirements and recovery quality in horses undergoing elective surgery. Prospective, randomized, blinded, clinical trial. Twenty adult healthy horses. After sedation (detomidine, 10 μg kg(-1) intravenously [IV]) and induction of anaesthesia (midazolam 0.06 mg kg(-1) , ketamine 2.2 mg kg(-1) IV), anaesthesia was maintained with isoflurane in oxygen/air (inspiratory oxygen fraction 55%). When indicated, the lungs were mechanically ventilated. Dobutamine was administered when MAPdetomidine (5 μg kg(-1)  hour(-1) ) (D) or saline (S) CRI, with the anaesthetist unaware of the treatment. Monitoring included end-tidal isoflurane concentration, arterial pH, PaCO(2) , PaO(2) , dobutamine administration rate, heart rate (HR), arterial pressure, cardiac index (CI), systemic vascular resistance (SVR), stroke index and oxygen delivery index (ḊO(2) I). For recovery from anaesthesia, all horses received 2.5 μg kg(-1) detomidine IV. Recovery quality and duration were recorded in each horse. For statistical analysis, anova, Pearson chi-square and Wilcoxon rank sum tests were used as relevant. Heart rate (p=0.0176) and ḊO(2) I (p= 0.0084) were lower and SVR higher (p=0.0126) in group D, compared to group S. Heart rate (p=0.0011) and pH (p=0.0187) increased over time. Significant differences in isoflurane requirements were not detected. Recovery quality and duration were comparable between treatments. A detomidine CRI produced cardiovascular effects typical for α(2) -agonists, without affecting isoflurane requirements, recovery duration or recovery quality. © 2011 The Authors. Veterinary Anaesthesia and Analgesia. © 2011 Association of Veterinary Anaesthetists and the American College of Veterinary Anesthesiologists.

  20. Molecular-Scale Electronics: From Concept to Function.

    Science.gov (United States)

    Xiang, Dong; Wang, Xiaolong; Jia, Chuancheng; Lee, Takhee; Guo, Xuefeng

    2016-04-13

    Creating functional electrical circuits using individual or ensemble molecules, often termed as "molecular-scale electronics", not only meets the increasing technical demands of the miniaturization of traditional Si-based electronic devices, but also provides an ideal window of exploring the intrinsic properties of materials at the molecular level. This Review covers the major advances with the most general applicability and emphasizes new insights into the development of efficient platform methodologies for building reliable molecular electronic devices with desired functionalities through the combination of programmed bottom-up self-assembly and sophisticated top-down device fabrication. First, we summarize a number of different approaches of forming molecular-scale junctions and discuss various experimental techniques for examining these nanoscale circuits in details. We then give a full introduction of characterization techniques and theoretical simulations for molecular electronics. Third, we highlight the major contributions and new concepts of integrating molecular functionalities into electrical circuits. Finally, we provide a critical discussion of limitations and main challenges that still exist for the development of molecular electronics. These analyses should be valuable for deeply understanding charge transport through molecular junctions, the device fabrication process, and the roadmap for future practical molecular electronics.

  1. Charge-transfer state and large first hyperpolarizability constant in a highly electronically coupled zinc and gold porphyrin dyad.

    Science.gov (United States)

    Fortage, Jérôme; Scarpaci, Annabelle; Viau, Lydie; Pellegrin, Yann; Blart, Errol; Falkenström, Magnus; Hammarström, Leif; Asselberghs, Inge; Kellens, Ruben; Libaers, Wim; Clays, Koen; Eng, Mattias P; Odobel, Fabrice

    2009-09-14

    We report the synthesis and the characterizations of a novel dyad composed of a zinc porphyrin (ZnP) linked to a gold porphyrin (AuP) through an ethynyl spacer. The UV/Vis absorption spectrum and the electrochemical properties clearly reveal that this dyad exhibits a strong electronic coupling in the ground state as evidenced by shifted redox potentials and the appearance of an intense charge-transfer band localized at lambda = 739 nm in dichloromethane. A spectroelectrochemical study of the dyad along with the parent homometallic system (i.e., ZnP-ZnP and AuP-AuP) was undertaken to determine the spectra of the reduced and oxidized porphyrin units. Femtosecond transient absorption spectroscopic analysis showed that the photoexcitation of the heterometallic dyad leads to an ultrafast formation of a charge-separated state ((+)ZnP-AuP(*)) that displays a particularly long lifetime (tau = 4 ns in toluene) for such a short separation distance. The molecular orbitals of the dyad were determined by DFT quantum-chemical calculations. This theoretical study confirms that the observed intense band at lambda = 739 nm corresponds to an interporphyrin charge-transfer transition from the HOMO orbital localized on the zinc porphyrin to LUMO orbitals localized on the gold porphyrin. Finally, a Hyper-Rayleigh scattering study shows that the dyad possesses a large first molecular hyperpolarizability coefficient (beta = 2100x10(-30) esu at lambda = 1064 nm), thus highlighting the valuable nonlinear optical properties of this new type of push-pull porphyrin system.

  2. Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.

    Science.gov (United States)

    Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth

    2015-08-11

    We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.

  3. Accurate core-electron binding energy shifts from density functional theory

    International Nuclear Information System (INIS)

    Takahata, Yuji; Marques, Alberto Dos Santos

    2010-01-01

    Current review covers description of density functional methods of calculation of accurate core-electron binding energy (CEBE) of second and third row atoms; applications of calculated CEBEs and CEBE shifts (ΔCEBEs) in elucidation of topics such as: hydrogen-bonding, peptide bond, polymers, DNA bases, Hammett substituent (σ) constants, inductive and resonance effects, quantitative structure activity relationship (QSAR), and solid state effect (WD). This review limits itself to works of mainly Chong and his coworkers for the period post-2002. It is not a fully comprehensive account of the current state of the art.

  4. Higher-order superclustering in the Ostriker explosion scenario I. Three-point correlation functions of clusters in the constant and power-law models

    International Nuclear Information System (INIS)

    Jing Yipeng.

    1989-08-01

    We study the three-point correlation functions ρ(r, u, v) of clusters in the two types of explosion models by numerical simulations. The clusters are identified as the ''knots'' where three shells intersect. The shells are assumed to have the constant radii (the constant models) or have the power law radius distributions (the power law models). In both kinds of models, we find that ρ can be approximately expressed by the scaling form: ρ = Q(ξ 1 ξ 2 + ξ 2 ξ 3 + ξ 3 ξ 1 ), and Q is about 1, which are consistent with the observations. More detailed studies of r-, u- and v-dependences of Q show that Q remains constant in the constant models. In the power-law models, Q is independent of the shape parameters u and v, while it has some moderate r-dependences (variations with r about a factor of 1 or 2). (author). 27 refs, 9 figs

  5. The ion-electron correlation function in liquid metals

    International Nuclear Information System (INIS)

    Takeda, S.; Tamaki, S.; Waseda, Y.

    1985-01-01

    The structure factors of liquid Zn at 723 K, Sn at 523 K and Bi at 573 K have been determined by neutron diffraction with sufficient accuracy and compared with those of X-ray diffraction. A remarkable difference in the structural information between the two methods is clearly found around the first peak region as well as in the slightly varied peak positions, and it is apparently larger than the experimental errors. With these facts in mind, a new method evaluating the ion-electron correlation function in liquid metals has been proposed by using the measured structural data of X-rays and neutrons, with the help of theoretical values of the electron-electron correlation function by he Utsumi-Ichimaru scheme. This method has been applied to liquid Zn, Sn and Bi, and the radial distribution function of valence electrons around an ion has been estimated, from which the ionic radius and the schematic diagram of the electron distribution map are obtained. The ionic radii evaluated in this work have been found to agree well with those proposed by Pauling. (author)

  6. A system to measure suprathermal electron distribution functions in toroidal plasmas by electron cyclotron wave absorption

    International Nuclear Information System (INIS)

    Boyd, D.A.; Skiff, F.; Gulick, S.

    1997-01-01

    A two-chord, four-beam suprathermal electron diagnostic has been installed on TdeV (B>1.5 T, R=0.86 m, a=0.25 m). Resonant absorption of extraordinary mode electron cyclotron waves is measured to deduce the chordal averaged suprathermal electron distribution function amplitude at the resonant momentum. Simultaneously counterpropagating beams permit good refractive loss cancellation. A nonlinear frequency sweep leads to a concentration of appropriately propagating power in a narrow range of time of flight, thus increasing the signal-to-noise ratio and facilitating the rejection of spurious reflections. Numerous measurements of electron distribution functions have been obtained during lower-hybrid current-drive experiments. copyright 1997 American Institute of Physics

  7. FUNCTIONAL DETERMINATION AND COMPLEMENTARITY AS PRINCIPLES OF ELECTRONIC TEXTBOOKS DEVELOPMENT

    Directory of Open Access Journals (Sweden)

    Olena Yu. Balalaieva

    2015-04-01

    Full Text Available The article deals with specific principles for creating and using e-learning tools presented in the modern pedagogical literature. The author has analyzed which of these principles could be applied to electronic textbooks (in particular, the validity of such principles as individualization, interactivity, structurization was proved. Based on critical analysis of psychological and pedagogical sources the mechanical spread of completeness (integrity and continuity of the didactic cycle principle to all electronic educational editions has been stated. The invalidation of absolute and imperative application of this principle to the electronic textbooks was proved. New specific principles of electronic textbooks development — functional determination and complementarity – are proposed and theoretically grounded.

  8. Functional electronic screen printing – electroluminescent smart fabric watch

    OpenAIRE

    de Vos, Marc; Torah, Russel; Beeby, Steve; Tudor, John

    2013-01-01

    Motivation for screen printed smart fabrics.Introduce functional electronic screen printing on fabrics.Printed smart fabric watch design.Printing process for electroluminescent watch.Demonstration video.Conclusions and further work.Examples of other screen printed smart fabrics.

  9. Economic analysis of evolution/devolution of electronic devices functionality

    Directory of Open Access Journals (Sweden)

    Esipov A. S.

    2017-12-01

    Full Text Available the researcher of this article has presented the analysis of evolution/devolution of electronic devices functionality as well as the analysis of the current situation at the computers and mobile devices market, and some thoughts about new products. Is a newer device better? Are corporations producing really new devices or they are only the improvement of old ones.

  10. Role of various Dirac covariants in the BS wave functions in decay constant calculations of pseudoscalar mesons using a power counting scheme

    International Nuclear Information System (INIS)

    Bhatnagar, S.; Mahecha, J.

    2008-09-01

    We have employed the framework of Bethe-Salpeter equation under Covariant Instantaneous Ansatz to calculate the leptonic decay constants of unequal mass pseudoscalar mesons. In the Dirac structure of BS wave function, the covariants are incorporated from their complete set in accordance with a recently proposed power counting rule, order-by-order in powers of inverse of meson mass. The decay constants are calculated incorporating both Leading Order (LO) as well as Next-to-leading Order (NLO) Dirac covariants. The contribution of both LO as well as NLO covariants to decay constants are studied in detail in this paper. The results are found to improve dramatically, and hence validating the power counting rule which also provides a practical means of incorporating Dirac covariants in the BS wave function of a hadron. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

    Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

    2014-10-21

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

  12. Inverse electronic scattering by Green's functions and singular values decomposition

    International Nuclear Information System (INIS)

    Mayer, A.; Vigneron, J.-P.

    2000-01-01

    An inverse scattering technique is developed to enable a sample reconstruction from the diffraction figures obtained by electronic projection microscopy. In its Green's functions formulation, this technique takes account of all orders of diffraction by performing an iterative reconstruction of the wave function on the observation screen. This scattered wave function is then backpropagated to the sample to determine the potential-energy distribution, which is assumed real valued. The method relies on the use of singular values decomposition techniques, thus providing the best least-squares solutions and enabling a reduction of noise. The technique is applied to the analysis of a two-dimensional nanometric sample that is observed in Fresnel conditions with an electronic energy of 25 eV. The algorithm turns out to provide results with a mean relative error of the order of 5% and to be very stable against random noise

  13. Electron emission and work function-Past, present and future

    International Nuclear Information System (INIS)

    Yamamoto, Shigehiko

    2005-01-01

    The history of electron emission is reviewed from a standpoint of the work function and the applications. For years, in the field of thermionic emission, a great deal of efforts have been devoted to search for low work function materials with a high melting temperature, while the reduction of the local change in time of the work function rather than the work function itself has been the main issue of field emission investigations. High brightness and long life are the central targets of the emission material investigations for the scientific instrument application, while high current density and low power consumption are the guiding principles for the display application. In both fields, field emission has recently become dominant in research and development. In all above cases, the main issue in the future research works will be to analyze the work function in atomic level and thereby to understand the mechanism of the work function reduction by atom adsorption, the change in time of the local work function leading to the current fluctuation, and the relationship between microscopic and macroscopic work functions. Our attempt is discussed, where the work function in atomic level is measured by utilizing the STM technique and it is made clear how far the work function in atomic level extends its influence over the neighboring sites. As a result, a simple relationship is established between microscopic and macroscopic work functions

  14. Biomimetic self-assembly of a functional asymmetrical electronic device.

    Science.gov (United States)

    Boncheva, Mila; Gracias, David H; Jacobs, Heiko O; Whitesides, George M

    2002-04-16

    This paper introduces a biomimetic strategy for the fabrication of asymmetrical, three-dimensional electronic devices modeled on the folding of a chain of polypeptide structural motifs into a globular protein. Millimeter-size polyhedra-patterned with logic devices, wires, and solder dots-were connected in a linear string by using flexible wire. On self-assembly, the string folded spontaneously into two domains: one functioned as a ring oscillator, and the other one as a shift register. This example demonstrates that biomimetic principles of design and self-organization can be applied to generate multifunctional electronic systems of complex, three-dimensional architecture.

  15. Dissecting the Structure-Function Relationship of a Fungicidal Peptide Derived from the Constant Region of Human Immunoglobulins

    OpenAIRE

    Ciociola, Tecla; Pertinhez, Thelma A.; Giovati, Laura; Sperindè, Martina; Magliani, Walter; Ferrari, Elena; Gatti, Rita; D'Adda, Tiziana; Spisni, Alberto; Conti, Stefania; Polonelli, Luciano

    2016-01-01

    Synthetic peptides encompassing sequences related to the complementarity-determining regions of antibodies or derived from their constant region (Fc peptides) were proven to exert differential antimicrobial, antiviral, antitumor, and/or immunomodulatory activities in vitro and/or in vivo, regardless of the specificity and isotype of the parental antibody. Alanine substitution derivatives of these peptides exhibited unaltered, increased, or decreased candidacidal activities in vitro. The bioac...

  16. Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics

    DEFF Research Database (Denmark)

    de Oteyza, Dimas G.; García Lastra, Juan Maria; Toma, Francesca M.

    2016-01-01

    , respectively, reveal that electron transfer from substrate to surface sets in. Density functional theory calculations confirm our experimental findings and provide an understanding not only of the photoemission and X-ray absorption spectral features of this promising organic semiconductor but also...

  17. Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

    Science.gov (United States)

    Pernal, Katarzyna

    2018-01-01

    An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

  18. Theoretical characterization of electron energy distribution function in RF plasmas

    International Nuclear Information System (INIS)

    Capitelli, M.; Capriati, G.; Dilonardo, M.; Gorse, C.; Longo, S.

    1993-01-01

    Different methods for the modeling of low-temperature plasmas of both technological and fundamental interest are discussed. The main concept of all these models is the electron energy distribution function (eedf) which is necessary to calculate the rate coefficients for any chemical reaction involving electrons. Results of eedf calculations in homogeneous SF 6 and SiH 4 plasmas are discussed based on solution of the time-dependent Boltzmann equation. The space-dependent eedf in an RF discharge in He is calculated taking into account the sheath oscillations by a Monte Carlo model assuming the plasma heating mechanism and the electric field determined by using a fluid model. The need to take into account the ambipolar diffusion of electrons in RF discharge modeling is stressed. A self-consistent model based on coupling the equations of the fluid model and the chemical kinetics ones is presented. (orig.)

  19. Effects of electron-electron interactions on the electron distribution function of a plasma in the presence of an external electric field

    International Nuclear Information System (INIS)

    Molinari, V.G.; Pizzio, F.; Spiga, G.

    1979-01-01

    The electron distribution function, the electron temperature and some transport parameters (electrical conductivity and energy flow coefficient) are obtained starting from the nonlinear Boltzmann equation for a plasma under the action of an external electric field. The Fokker-Planck approximation is used for electron-electron and electron-ion interactions. The effects of electron-electron collisions are studied for different values of collision frequencies and electric field. (author)

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

    Science.gov (United States)

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

    2012-03-08

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

  1. Electronic diffraction tomography by Green's functions and singular values decompositions

    International Nuclear Information System (INIS)

    Mayer, A.

    2001-01-01

    An inverse scattering technique is developed to enable a three-dimensional sample reconstruction from the diffraction figures obtained for different sample orientations by electronic projection microscopy, thus performing a diffraction tomography. In its Green's-functions formulation, this technique takes account of all orders of diffraction by performing an iterative reconstruction of the wave function on the observation screen and in the sample. In a final step, these quantities enable a reconstruction of the potential-energy distribution, which is assumed real valued. The method relies on the use of singular values decomposition techniques, thus providing the best least-squares solutions and enabling a reduction of noise. The technique is applied to the analysis of a three-dimensional nanometric sample that is observed in Fresnel conditions with an electron energy of 40 eV. The algorithm turns out to provide results with a mean relative error around 3% and to be stable against random noise

  2. The electron energy distribution function of noble gases with flow

    International Nuclear Information System (INIS)

    Karditsas, P.J.

    1989-01-01

    The treatment of the Boltzmann equation by several investigators, for the determination of the electron energy distribution function (EEDF) in noble gases was restricted to static discharges. It is of great interest to magnetoplasmadynamic power generation to develop the Boltzmann equation to account for the effect of the bulk fluid flow on the EEDF. The two term expansion of the Boltzmann equation, as given, results in additional terms introduced to the equations due to the bulk fluid flow, with velocity u

  3. Local electronic and electrical properties of functionalized graphene nano flakes

    International Nuclear Information System (INIS)

    Chutia, Arunabhiram; Sahnoun, Riadh; Deka, Ramesh C.; Zhu, Zhigang; Tsuboi, Hideyuki; Takaba, Hiromitsu; Miyamoto, Akira

    2011-01-01

    Based on experimental findings models of amorphous graphene related carbon materials were generated using graphene nano flakes. On the optimized structures detailed local electronic properties were investigated using density functional theory. The electrical conductivities of all these models were also estimated using an in-house program based on tight-binding method. The calculated electrical conductivity values of all the models agreed well with the trend of calculated energy gap and graphitic character.

  4. Electronic structure and correlated wave functions of a few electron quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Sako, Tokuei [Laboratory of Physics, College of Science and Technology, Nihon University, 7-24-1 Narashinodai, Funabashi, Chiba 274-8501 (Japan); Ishida, Hiroshi [College of Humanities and Sciences, Nihon University, Tokyo 156-8550 (Japan); Fujikawa, Kazuo [Institute of Quantum Science, College of Science and Technology, Nihon University, Chiyoda-ku, Tokyo 101-8308 (Japan)

    2015-01-22

    The energy spectra and wave functions of a few electrons confined by a quasi-one-dimensional harmonic and anharmonic potentials have been studied by using a full configuration interaction method employing a Cartesian anisotropic Gaussian basis set. The energy spectra are classified into three regimes of the strength of confinement, namely, large, medium and small. The polyad quantum number defined by a total number of nodes in the wave functions is shown to be a key ingredient to interpret the energy spectra for the whole range of the confinement strength. The nodal pattern of the wave functions exhibits normal modes for the harmonic confining potential, indicating collective motions of electrons. These normal modes are shown to undergo a transition to local modes for an anharmonic potential with large anharmonicity.

  5. Fredholm determinant representation of quantum correlation function for Sine-Gordon at special value of coupling constant

    International Nuclear Information System (INIS)

    Itoyama, H.; Korepin, V.E.; Thacker, H.B.

    1992-01-01

    In this paper, correlation functions of the Sine-Gordon model (which is equivalent of the Massive-Thirring model) are considered at the free fermion point. The authors derive a determinant formula for local correlation functions of the Sine-Gordon model, starting form Bethe ansatz wave function. Kernel of integral operator is trigonometric version of the one for Impenetrable Bosons

  6. A generalized electron energy probability function for inductively coupled plasmas under conditions of nonlocal electron kinetics

    Science.gov (United States)

    Mouchtouris, S.; Kokkoris, G.

    2018-01-01

    A generalized equation for the electron energy probability function (EEPF) of inductively coupled Ar plasmas is proposed under conditions of nonlocal electron kinetics and diffusive cooling. The proposed equation describes the local EEPF in a discharge and the independent variable is the kinetic energy of electrons. The EEPF consists of a bulk and a depleted tail part and incorporates the effect of the plasma potential, Vp, and pressure. Due to diffusive cooling, the break point of the EEPF is eVp. The pressure alters the shape of the bulk and the slope of the tail part. The parameters of the proposed EEPF are extracted by fitting to measure EEPFs (at one point in the reactor) at different pressures. By coupling the proposed EEPF with a hybrid plasma model, measurements in the gaseous electronics conference reference reactor concerning (a) the electron density and temperature and the plasma potential, either spatially resolved or at different pressure (10-50 mTorr) and power, and (b) the ion current density of the electrode, are well reproduced. The effect of the choice of the EEPF on the results is investigated by a comparison to an EEPF coming from the Boltzmann equation (local electron kinetics approach) and to a Maxwellian EEPF. The accuracy of the results and the fact that the proposed EEPF is predefined renders its use a reliable alternative with a low computational cost compared to stochastic electron kinetic models at low pressure conditions, which can be extended to other gases and/or different electron heating mechanisms.

  7. Connecting Fundamental Constants

    International Nuclear Information System (INIS)

    Di Mario, D.

    2008-01-01

    A model for a black hole electron is built from three basic constants only: h, c and G. The result is a description of the electron with its mass and charge. The nature of this black hole seems to fit the properties of the Planck particle and new relationships among basic constants are possible. The time dilation factor in a black hole associated with a variable gravitational field would appear to us as a charge; on the other hand the Planck time is acting as a time gap drastically limiting what we are able to measure and its dimension will appear in some quantities. This is why the Planck time is numerically very close to the gravitational/electric force ratio in an electron: its difference, disregarding a π√(2) factor, is only 0.2%. This is not a coincidence, it is always the same particle and the small difference is between a rotating and a non-rotating particle. The determination of its rotational speed yields accurate numbers for many quantities, including the fine structure constant and the electron magnetic moment

  8. Characterization of functional LB films using electron spin resonance spectroscopy

    International Nuclear Information System (INIS)

    Kuroda, Shin-ichi

    1995-01-01

    The role of ESR spectroscopy in the characterization of functional LB films is discussed. Unpaired electrons in LB films are associated with isolated radical molecules produced by charge transfer, paramagnetic metallic ions such as Cu 2+ , strongly interacting spins in the mixed valence states in charge-transfer salts, and so on. These spins often manifest the functions of materials. They can also act as microscopic probes in the ESR analysis devoted for the elucidation of characteristic properties of LB films. In structural studies, ESR is of particular importance in the analysis of molecular orientation of LB films. ESR can unambiguously determine the orientation of molecules through g-value anisotropy: different g value, different resonance field. Two types of new control methods of molecular orientation in LB films originated from the ESR analysis: study of in-plane orientation in dye LB films which led to the discovery of flow-orientation effect, and observation of drastic change of orientation of Cu-porphyrin in LB films using the trigger molecule, n-hexatriacontane. In the studies of electronic properties, hyperfine interactions between electron and nuclear spins provide information about molecular orbitals and local structures. Stable isotopes have been successfully applied to the stable radicals in merocyanine LB films to identify hyperfine couplings. In conducting LB films composed of charge-transfer salts, quasi-one-dimensional antiferromagnetism in semiconducting films and spin resonance of conduction electrons in metallic films are observed. Results provide microscopic evidence for the development of columnar structures of constituent molecules. Development of new functional LB films may provide more cases where ESR spectroscopy will clarify the nature of such films. (author)

  9. Functional Requirements for an Electronic Work Package System

    Energy Technology Data Exchange (ETDEWEB)

    Oxstrand, Johanna H. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2016-12-01

    This document provides a set of high level functional requirements for a generic electronic work package (eWP) system. The requirements have been identified by the U.S. nuclear industry as a part of the Nuclear Electronic Work Packages - Enterprise Requirements (NEWPER) initiative. The functional requirements are mainly applied to eWP system supporting Basic and Moderate types of smart documents, i.e., documents that have fields for recording input such as text, dates, numbers, and equipment status, and documents which incorporate additional functionalities such as form field data “type“ validation (e.g. date, text, number, and signature) of data entered and/or self-populate basic document information (usually from existing host application meta data) on the form when the user first opens it. All the requirements are categorized by the roles; Planner, Supervisor, Craft, Work Package Approval Reviewer, Operations, Scheduling/Work Control, and Supporting Functions. The categories Statistics, Records, Information Technology are also included used to group the requirements. All requirements are presented in Section 2 through Section 11. Examples of more detailed requirements are provided for the majority of high level requirements. These examples are meant as an inspiration to be used as each utility goes through the process of identifying their specific requirements. The report’s table of contents provides a summary of the high level requirements.

  10. Optimization Parameters and Some Electronic Properties of AlSb Diamondoids: A Density Function Theory Study

    Directory of Open Access Journals (Sweden)

    Hayder M. Abduljalil

    2018-05-01

    Full Text Available Density function theory with LSDA/3-21G basis set is used to investigate the optimization parameters such as (angles and bonds and some electronic properties include (cohesive energy, energy gap and lattice constant of AlSb at nano diamantine and different size of(Linear, Ring, Diamantine and Tetramantine. The results of the present work show that the angles of AlSbH nano molecule in range (96,21-126.05 Å are near to standard angle of diamond (109.47 Å. Therefore, it is found that the cohesive energy for molecules of studied in decrease state with increase size but the energy gap decreased in gradually shape from (5.2-2.1eV with increase of the number of atoms, that typical is on the lattice constant. It is finally shown that the size molecules has direct effect on electronic properties to material studied that can used this material in different applications and according to the purpose asked for

  11. Exact Green's function method of solar force-free magnetic-field computations with constant alpha. I - Theory and basic test cases

    Science.gov (United States)

    Chiu, Y. T.; Hilton, H. H.

    1977-01-01

    Exact closed-form solutions to the solar force-free magnetic-field boundary-value problem are obtained for constant alpha in Cartesian geometry by a Green's function approach. The uniqueness of the physical problem is discussed. Application of the exact results to practical solar magnetic-field calculations is free of series truncation errors and is at least as economical as the approximate methods currently in use. Results of some test cases are presented.

  12. The electronic work function of the different faces of tungsten

    International Nuclear Information System (INIS)

    Modinos, A.

    1978-01-01

    A semi-empirical theory of the electronic work function of the different faces of tungsten is presented. All the parameters entering the theory, except one, are estimated independently. The one adjustable parameter relates to the isotropic contribution to the work function, and, can, in principle, be determined from a self-consistent calculation of the band-structure of the energy levels in the bulk of the metal. The calculated values for the work function are in reasonably good agreement with available experimental data for practically all of the crystallographic planes with the exception of the (100) plane. For the latter, the calculated value is 0.3 eV above the experimental value. It is suggested that a negative contribution to the surface dipole potential from surface states, that exist on this plane, may be the reason of this discrepancy. (Auth.)

  13. Hybrid functional microfibers for textile electronics and biosensors

    Science.gov (United States)

    Nanda Sahoo, Bichitra; Choi, Byungwoo; Seo, Jungmok; Lee, Taeyoon

    2018-01-01

    Fibers are low-cost substrates that are abundantly used in our daily lives. This review highlights recent advances in the fabrication and application of multifunctional fibers to achieve fibers with unique functions for specific applications ranging from textile electronics to biomedical applications. By incorporating various nanomaterials such as carbon nanomaterials, metallic nanomaterials, and hydrogel-based biomaterials, the functions of fibers can be precisely engineered. This review also highlights the performance of the functional fibers and electronic materials incorporated with textiles and demonstrates their practical application in pressure/tensile sensors, chemical/biosensors, and drug delivery. Textile technologies in which fibers containing biological factors and cells are formed and assembled into constructions with biomimetic properties have attracted substantial attention in the field of tissue engineering. We also discuss the current limitations of functional textile-based devices and their prospects for use in various future applications. Project supported by the Priority Research Centers Program (No. 2012-0006689) through the National Research Foundation (NRF) of Korea funded by the Ministry of Education, Science and Technology (MEST) and the R&D program of MOTIE/KEIT [10064081, Development of fiber-based flexible multimodal pressure sensor and algorithm for gesture/posture-recognizable wearable devices]. We gratefully acknowledge partial support from the National Research Foundation of Korea (No. NRF-2017K2A9A2A06013377, NRF-2017M3A7B4049466) and the Yonsei University Future-leading Research Initiative and Implantable artificial electronic skin for an ubiquitous healthcare system of 2016-12-0050. This work is also supported by KIST Project (Nos. 2E26900, 2E27630). Dr. Seo was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (No. 2016R1A6A3A03006491).

  14. Anomalous Skin Effect for Anisotropic Electron Velocity Distribution Function

    International Nuclear Information System (INIS)

    Igor Kaganovich; Edward Startsev; Gennady Shvets

    2004-01-01

    The anomalous skin effect in a plasma with a highly anisotropic electron velocity distribution function (EVDF) is very different from skin effect in a plasma with the isotropic EVDF. An analytical solution was derived for the electric field penetrated into plasma with the EVDF described as a Maxwellian with two temperatures Tx >> Tz, where x is the direction along the plasma boundary and z is the direction perpendicular to the plasma boundary. The skin layer was found to consist of two distinctive regions of width of order nTx/w and nTz/w, where nTx,z/w = (Tx,z/m)1/2 is the thermal electron velocity and w is the incident wave frequency

  15. Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

    Science.gov (United States)

    Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

    2011-08-28

    We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

  16. Beta Function Quintessence Cosmological Parameters and Fundamental Constants I: Power and Inverse Power Law Dark Energy Potentials

    Science.gov (United States)

    Thompson, Rodger I.

    2018-04-01

    This investigation explores using the beta function formalism to calculate analytic solutions for the observable parameters in rolling scalar field cosmologies. The beta function in this case is the derivative of the scalar ϕ with respect to the natural log of the scale factor a, β (φ )=d φ /d ln (a). Once the beta function is specified, modulo a boundary condition, the evolution of the scalar ϕ as a function of the scale factor is completely determined. A rolling scalar field cosmology is defined by its action which can contain a range of physically motivated dark energy potentials. The beta function is chosen so that the associated "beta potential" is an accurate, but not exact, representation of the appropriate dark energy model potential. The basic concept is that the action with the beta potential is so similar to the action with the model potential that solutions using the beta action are accurate representations of solutions using the model action. The beta function provides an extra equation to calculate analytic functions of the cosmologies parameters as a function of the scale factor that are that are not calculable using only the model action. As an example this investigation uses a quintessence cosmology to demonstrate the method for power and inverse power law dark energy potentials. An interesting result of the investigation is that the Hubble parameter H is almost completely insensitive to the power of the potentials and that ΛCDM is part of the family of quintessence cosmology power law potentials with a power of zero.

  17. IMPLEMENTATION OF FUNCTIONS OF ELECTRONIC DEAN'S OFFICE USING PLATFORM MOODLE

    Directory of Open Access Journals (Sweden)

    Oleksandr A. Shcherbyna

    2016-01-01

    Full Text Available The introduction of information and communication technologies (ICT allows to more effectively and efficiently solve planning and organization tasks, as well as implementation and monitoring of educational process, which are usually handled by the dean's office. The article shows how the functions of electronic dean's office can be implemented in Moodle learning management system using public plugins. In particular, the methods for collection, processing and generalization of operational information about students’ performance are considered. A method of students’ enrollment is offered. The method uses the meta courses and cohorts mechanisms, which allow significantly reduce the amount of work for site administration.

  18. Study of the fast electron distribution function in lower hybrid and electron cyclotron current driven plasmas in the WT-3 tokamak

    International Nuclear Information System (INIS)

    Ogura, K.; Tanaka, H.; Ide, S.

    1991-01-01

    The distribution function f(p-vector) of fast electrons produced by lower hybrid current drive (LHCD) is investigated in the WT-3 tokamak, using a combination of measurements of the hard X-ray (HXR) angular distribution with respect to the toroidal magnetic field and observations of the HXR radial profile. The data obtained indicate the formation of a plateau-like region in f(p-vector) which corresponds to a region of resonant interaction between the lower hybrid (LH) wave and the electrons. The energy of the fast electrons in the peripheral plasma region is observed to be higher than that in the central plasma region under operational conditions with a high plasma current (I p ≥ 80 kA). At low current (I p < or approx. 50 kA), however, the energy of fast electrons is constant along the plasma radius. In the current ramp-up phase, fast electrons are generated in the directions normal to and opposite to the LH wave propagation. The latter case is ascribed to a negatively biased toroidal electric field induced by the current ramp-up. To study the characteristic change of f(p-vector) for various current drive mechanisms, HXR measurements are performed in electron cyclotron current driven (ECCD) plasma and in Ohmic heating (OH) plasma. In ECCD plasma, the perpendicular energy of fast electrons increases, which indicates that fast electrons are accelerated perpendicularly by electron cyclotron heating. In both LHCD and ECCD plasmas, fast electrons flow in the direction opposite to the wave propagation, while no such fast electrons are formed in OH plasma. (author). 33 refs, 16 figs, 1 tab

  19. Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence

    International Nuclear Information System (INIS)

    Gori-Giorgi, Paola; Savin, Andreas

    2006-01-01

    The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of the corresponding correlation energy functionals are derived by studying the electron-electron coalescence condition for a modified (long-range-only) interaction. A general relation for the on-top (zero electron-electron distance) pair density is derived, and its usefulness is discussed with some examples. For the special case of the uniform electron gas, a simple parametrization of the on-top pair density for a long-range only interaction is presented and supported by calculations within the ''extended Overhauser model.'' The results of this work can be used to build self-interaction corrected short-range correlation energy functionals

  20. Density functional application to strongly correlated electron systems

    International Nuclear Information System (INIS)

    Eschrig, H.; Koepernik, K.; Chaplygin, I.

    2003-01-01

    The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn

  1. Electron energy distribution function, effective electron temperature, and dust charge in the temporal afterglow of a plasma

    International Nuclear Information System (INIS)

    Denysenko, I. B.; Azarenkov, N. A.; Kersten, H.

    2016-01-01

    Analytical expressions describing the variation of electron energy distribution function (EEDF) in an afterglow of a plasma are obtained. Especially, the case when the electron energy loss is mainly due to momentum-transfer electron-neutral collisions is considered. The study is carried out for different EEDFs in the steady state, including Maxwellian and Druyvesteyn distributions. The analytical results are not only obtained for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy but also for the case when the collisions are a power function of electron energy. Using analytical expressions for the EEDF, the effective electron temperature and charge of the dust particles, which are assumed to be present in plasma, are calculated for different afterglow durations. An analytical expression for the rate describing collection of electrons by dust particles for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy is also derived. The EEDF profile and, as a result, the effective electron temperature and dust charge are sufficiently different in the cases when the rate for momentum-transfer electron-neutral collisions is independent on electron energy and when the rate is a power function of electron energy.

  2. Green functions for an electron in an external electromagnetic field

    International Nuclear Information System (INIS)

    Khokhlov, I.A.

    1982-01-01

    New representations permitting to considerably simplify their calculation have been obtained for the Green functions of electron. These representations are based on an idea, used in the quantum electrodynamics formulation in variables of a zero plane, of writing down the Dirac field operator psi through its part psisub((-)). It is shown that T product of psi and psi + operators can be expressed through T product of their parts psisub((-)) and psisub((-))sup(+). At that, if the anticommutator of the operators psisub((-)) and psisub((-))sup(+) satisfies the initial condition, the operations of the chronological ordering of the operator product psi(-) and psisub((-))sup(+) with respect to variable x 0 and variable u 0 playing a part of time in the formulation of the zero plane (Pu 0 product) coincide. In correspondence with this fact all the Green functions of electron can be expressed depending on the convenience of concrete calculations through vacuum averages of either from T product or from Pu 0 product of psisub((-)) and psisub((-))sup(+) operators only [ru

  3. Wavelets as basis functions in electronic structure calculations

    International Nuclear Information System (INIS)

    Chauvin, C.

    2005-11-01

    This thesis is devoted to the definition and the implementation of a multi-resolution method to determine the fundamental state of a system composed of nuclei and electrons. In this work, we are interested in the Density Functional Theory (DFT), which allows to express the Hamiltonian operator with the electronic density only, by a Coulomb potential and a non-linear potential. This operator acts on orbitals, which are solutions of the so-called Kohn-Sham equations. Their resolution needs to express orbitals and density on a set of functions owing both physical and numerical properties, as explained in the second chapter. One can hardly satisfy these two properties simultaneously, that is why we are interested in orthogonal and bi-orthogonal wavelets basis, whose properties of interpolation are presented in the third chapter. We present in the fourth chapter three dimensional solvers for the Coulomb's potential, using not only the preconditioning property of wavelets, but also a multigrid algorithm. Determining this potential allows us to solve the self-consistent Kohn-Sham equations, by an algorithm presented in chapter five. The originality of our method consists in the construction of the stiffness matrix, combining a Galerkin formulation and a collocation scheme. We analyse the approximation properties of this method in case of linear Hamiltonian, such as harmonic oscillator and hydrogen, and present convergence results of the DFT for small electrons. Finally we show how orbital compression reduces considerably the number of coefficients to keep, while preserving a good accuracy of the fundamental energy. (author)

  4. Advanced nanoimprint patterning for functional electronics and biochemical sensing

    Science.gov (United States)

    Wang, Chao

    Nano-fabrication has been widely used for a variety of disciplines, including electronics, material science, nano-optics, and nano-biotechnology. This dissertation focuses on nanoimprint lithography (NIL) based novel nano-patterning techniques for fabricating functional structures, and discusses their applications in advanced electronics and high-sensitivity molecular sensing. In this dissertation, examples of using nano-fabricated structures for promising electronic applications are presented. For instance, 10 nm and 18 nm features are NIL-fabricated for Si/SiGe heterojunction tunneling transistors and graphene nano-ribbon transistors, using shadow evaporation and line-width shrinking techniques, respectively. An ultrafast laser melting based method is applied on flexible plastic substrates to correct defects of nano-features. Nano-texturing of sapphire substrate is developed to improve the light extraction of GaN light emitting diodes (LEDs) by 70 %. A novel multi-layer nano-patterned Si-mediated catalyst is discovered to grow straight and uniform Si nanowires with optimized properties in size, location, and crystallization on amorphous SiO2 substrate. Nano-structures are also functionalized into highly sensitive bio-chemical sensors. Plasmonic nano-bar antenna arrays are demonstrated to effectively sense infrared molecules >10 times better than conventional plasmonic sensors. As small as 20 nm wide nano-channel fluidic devices are developed to linearize and detect DNA molecules for potential DNA sequencing. An integrated fluidic system is built to incorporate plasmonic nano-structures for 30X-enhanced fluorescence detection of large DNA molecules.

  5. Nuclear structure functions at a future electron-ion collider

    Science.gov (United States)

    Aschenauer, E. C.; Fazio, S.; Lamont, M. A. C.; Paukkunen, H.; Zurita, P.

    2017-12-01

    The quantitative knowledge of heavy nuclei's partonic structure is currently limited to rather large values of momentum fraction x —robust experimental constraints below x ˜10-2 at low resolution scale Q2 are particularly scarce. This is in sharp contrast to the free proton's structure which has been probed in Deep Inelastic Scattering (DIS) measurements down to x ˜10-5 at perturbative resolution scales. The construction of an electron-ion collider (EIC) with a possibility to operate with a wide variety of nuclei, will allow one to explore the low-x region in much greater detail. In the present paper we simulate the extraction of the nuclear structure functions from measurements of inclusive and charm reduced cross sections at an EIC. The potential constraints are studied by analyzing simulated data directly in a next-to-leading order global fit of nuclear Parton Distribution Functions based on the recent EPPS16 analysis. A special emphasis is placed on studying the impact an EIC would have on extracting the nuclear gluon parton distribution function, the partonic component most prone to nonlinear effects at low Q2. In comparison to the current knowledge, we find that the gluon parton distribution function can be measured at an EIC with significantly reduced uncertainties.

  6. Eccentric-Overload Training in Team-Sport Functional Performance: Constant Bilateral Vertical Versus Variable Unilateral Multidirectional Movements.

    Science.gov (United States)

    Gonzalo-Skok, Oliver; Tous-Fajardo, Julio; Valero-Campo, Carlos; Berzosa, César; Bataller, Ana Vanessa; Arjol-Serrano, José Luis; Moras, Gerard; Mendez-Villanueva, Alberto

    2017-08-01

    To analyze the effects of 2 different eccentric-overload training (EOT) programs, using a rotational conical pulley, on functional performance in team-sport players. A traditional movement paradigm (ie, squat) including several sets of 1 bilateral and vertical movement was compared with a novel paradigm including a different exercise in each set of unilateral and multi-directional movements. Forty-eight amateur or semiprofessional team-sport players were randomly assigned to an EOT program including either the same bilateral vertical (CBV, n = 24) movement (squat) or different unilateral multidirectional (VUMD, n = 24) movements. Training programs consisted of 6 sets of 1 exercise (CBV) or 1 set of 6 exercises (VUMD) × 6-10 repetitions with 3 min of passive recovery between sets and exercises, biweekly for 8 wk. Functional-performance assessment included several change-of-direction (COD) tests, a 25-m linear-sprint test, unilateral multidirectional jumping tests (ie, lateral, horizontal, and vertical), and a bilateral vertical-jump test. Within-group analysis showed substantial improvements in all tests in both groups, with VUMD showing more robust adaptations in pooled COD tests and lateral/horizontal jumping, whereas the opposite occurred in CBV respecting linear sprinting and vertical jumping. Between-groups analyses showed substantially better results in lateral jumps (ES = 0.21), left-leg horizontal jump (ES = 0.35), and 10-m COD with right leg (ES = 0.42) in VUMD than in CBV. In contrast, left-leg countermovement jump (ES = 0.26) was possibly better in CBV than in VUMD. Eight weeks of EOT induced substantial improvements in functional-performance tests, although the force-vector application may play a key role to develop different and specific functional adaptations.

  7. Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

    Science.gov (United States)

    Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.

    2018-02-01

    The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

  8. THE ENVIRONMENT AND DISTRIBUTION OF EMITTING ELECTRONS AS A FUNCTION OF SOURCE ACTIVITY IN MARKARIAN 421

    International Nuclear Information System (INIS)

    Mankuzhiyil, Nijil; Ansoldi, Stefano; Persic, Massimo; Tavecchio, Fabrizio

    2011-01-01

    For the high-frequency-peaked BL Lac object Mrk 421, we study the variation of the spectral energy distribution (SED) as a function of source activity, from quiescent to active. We use a fully automatized χ 2 -minimization procedure, instead of the 'eyeball' procedure more commonly used in the literature, to model nine SED data sets with a one-zone synchrotron self-Compton (SSC) model and examine how the model parameters vary with source activity. The latter issue can finally be addressed now, because simultaneous broadband SEDs (spanning from optical to very high energy photon) have finally become available. Our results suggest that in Mrk 421 the magnetic field (B) decreases with source activity, whereas the electron spectrum's break energy (γ br ) and the Doppler factor (δ) increase-the other SSC parameters turn out to be uncorrelated with source activity. In the SSC framework, these results are interpreted in a picture where the synchrotron power and peak frequency remain constant with varying source activity, through a combination of decreasing magnetic field and increasing number density of γ ≤ γ br electrons: since this leads to an increased electron-photon scattering efficiency, the resulting Compton power increases, and so does the total (= synchrotron plus Compton) emission.

  9. Non-Maxwellian electron energy probability functions in the plume of a SPT-100 Hall thruster

    Science.gov (United States)

    Giono, G.; Gudmundsson, J. T.; Ivchenko, N.; Mazouffre, S.; Dannenmayer, K.; Loubère, D.; Popelier, L.; Merino, M.; Olentšenko, G.

    2018-01-01

    We present measurements of the electron density, the effective electron temperature, the plasma potential, and the electron energy probability function (EEPF) in the plume of a 1.5 kW-class SPT-100 Hall thruster, derived from cylindrical Langmuir probe measurements. The measurements were taken on the plume axis at distances between 550 and 1550 mm from the thruster exit plane, and at different angles from the plume axis at 550 mm for three operating points of the thruster, characterized by different discharge voltages and mass flow rates. The bulk of the electron population can be approximated as a Maxwellian distribution, but the measured distributions were seen to decline faster at higher energy. The measured EEPFs were best modelled with a general EEPF with an exponent α between 1.2 and 1.5, and their axial and angular characteristics were studied for the different operating points of the thruster. As a result, the exponent α from the fitted distribution was seen to be almost constant as a function of the axial distance along the plume, as well as across the angles. However, the exponent α was seen to be affected by the mass flow rate, suggesting a possible relationship with the collision rate, especially close to the thruster exit. The ratio of the specific heats, the γ factor, between the measured plasma parameters was found to be lower than the adiabatic value of 5/3 for each of the thruster settings, indicating the existence of non-trivial kinetic heat fluxes in the near collisionless plume. These results are intended to be used as input and/or testing properties for plume expansion models in further work.

  10. Non-equilibrium thermodynamics and energy distribution function of neutron gas in constant power reactor under coupling of neutrons and medium

    International Nuclear Information System (INIS)

    Hayasaka, Hideo

    1983-01-01

    The thermodynamics and the energy distribution function of the neutron gas in a constant power reactor are considered, taking into account the burn-up of fuel. To separate the secular motion of neutrons owing to fuel burn-up and the microscopic fluctuations of neutrons around this motion, a long time of the order of several months is divided into m equal intervals, and the respective states corresponding to m small time intervals are treated as quasi-stationary states. The local energy distribution function of the neutron gas in the quasi-stationary state is given by a generalized Boltzmann distribution specified by the respective generalized activity coefficient for each subsystem. The effects of fuel burn-up on the respective distribution functions for successive small time intervals are taken into account through various quantities relating to reactor physics, depending upon the fuel burn-up, by successive approximation. (author)

  11. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, P. D., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu; Scolfaro, L., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu [Department of Physics, Texas State University, San Marcos, Texas 78666 (United States)

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  12. Functional isotypes are not encoded by the constant region genes of the beta subunit of the T cell receptor for antigen/major histocompatibility complex

    OpenAIRE

    1984-01-01

    Human T cell clones and a cDNA probe specific for constant regions of the beta subunit of the antigen/major histocompatibility complex (MHC) receptor, TiC beta 1 and TiC beta 2, were employed to determine whether these genes were differentially used by functional classes of T lymphocytes. DNA from 10 interleukin-2-dependent T cell clones including class I and class II MHC-specific cytotoxic T lymphocytes (n = 6), T4+ inducer T lymphocytes (n = 2), and T8+ suppressor T lymphocytes (n = 2) show...

  13. Experimental determination of the anisotropy function for the Model 200 103Pd 'light seed' and derivation of the anisotropy constant based upon the linear quadratic model

    International Nuclear Information System (INIS)

    Yue Ning; Nath, Ravinder

    2002-01-01

    Since the publication of the AAPM Task Group 43 report in 1995, Model 200 103 Pd seed, which has been widely used in prostate seed implants and other brachytherapy procedures, has undergone some changes in its internal geometry resulting from the manufacturer's transition from lower specific activity reactor-produced 103 Pd ('heavy seeds') to higher specific activity accelerator-produced radioactive material ('light seeds'). Based on previously reported theoretical calculations and measurements, the dose rate constants and the radial dose functions of the two types of seeds are nearly the same and have already been reported. In this work, the anisotropy function of the 'light seed' was experimentally measured and an averaging method for the determination of the anisotropy constant from distance-dependent values of anisotropy factors is presented based upon the continuous low dose rate irradiation linear quadratic model for cell killing. The anisotropy function of Model 200 103 Pd 'light seeds' was measured in a Solid Water trade mark sign phantom using 1x1x1 mm micro LiF TLD chips at radial distances of 1, 2, 3, 4, 5, and 6 cm and at angles from 0 to 90 deg. with respect to the longitudinal axis of the seeds. At a radial distance of 1 cm, the measured anisotropy function of the 103 Pd 'light seed' is considerably lower than that of the 103 Pd 'heavy seed' reported in the TG 43 report. Our measured values at all radial distances are in excellent agreement with the results of a Monte Carlo simulation reported by Weaver, except for points along and near the seed longitudinal axis. The anisotropy constant of the 103 Pd 'light seed' was calculated using the linear quadratic biological model for cell killing in 30 clinical implants. For the model 200 ''light seed,'' it has a value of 0.865. However, our biological model calculations lead us to conclude that if the anisotropy factors of an interstitial brachytherapy seed vary significantly over radial distances anisotropy

  14. Evidence for a constant initial mass function in early-type galaxies based on their X-ray binary populations

    Energy Technology Data Exchange (ETDEWEB)

    Peacock, Mark B.; Zepf, Stephen E. [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States); Maccarone, Thomas J. [Texas Tech University, Physics Department, Box 41051, Lubbock, TX 79409 (United States); Kundu, Arunav [Eureka Scientific, Inc., 2452 Delmer Street, Suite 100 Oakland, CA 94602 (United States); Gonzalez, Anthony H. [Department of Astronomy, University of Florida, Gainesville, FL 32611 (United States); Lehmer, Bret D. [The Johns Hopkins University, Homewood Campus, Baltimore, MD 21218 (United States); Maraston, Claudia, E-mail: mpeacock@msu.edu [Institute of Cosmology and Gravitation, Dennis Sciama Building, Burnaby Road, Portsmouth PO1 3FX (United Kingdom)

    2014-04-01

    A number of recent studies have proposed that the stellar initial mass function (IMF) of early type galaxies varies systematically as a function of galaxy mass, with higher mass galaxies having bottom-heavy IMFs. These bottom-heavy IMFs have more low-mass stars relative to the number of high mass stars, and therefore naturally result in proportionally fewer neutron stars (NSs) and black holes (BHs). In this paper, we specifically predict the variation in the number of BHs and NSs based on the power-law IMF variation required to reproduce the observed mass-to-light ratio trends with galaxy mass. We then test whether such variations are observed by studying the field low-mass X-ray binary (LMXB) populations of nearby early-type galaxies. In these binaries, an NS or BH accretes matter from a low-mass donor star. Their number is therefore expected to scale with the number of BHs and NSs present in a galaxy. We find that the number of LMXBs per K-band light is similar among the galaxies in our sample. These data therefore demonstrate the uniformity of the slope of the IMF from massive stars down to those now dominating the K-band light and are consistent with an invariant IMF. Our results are inconsistent with an IMF which varies from a Kroupa/Chabrier like IMF for low-mass galaxies to a steep power-law IMF (with slope x = 2.8) for high mass galaxies. We discuss how these observations constrain the possible forms of the IMF variations and how future Chandra observations can enable sharper tests of the IMF.

  15. Evidence for a constant initial mass function in early-type galaxies based on their X-ray binary populations

    International Nuclear Information System (INIS)

    Peacock, Mark B.; Zepf, Stephen E.; Maccarone, Thomas J.; Kundu, Arunav; Gonzalez, Anthony H.; Lehmer, Bret D.; Maraston, Claudia

    2014-01-01

    A number of recent studies have proposed that the stellar initial mass function (IMF) of early type galaxies varies systematically as a function of galaxy mass, with higher mass galaxies having bottom-heavy IMFs. These bottom-heavy IMFs have more low-mass stars relative to the number of high mass stars, and therefore naturally result in proportionally fewer neutron stars (NSs) and black holes (BHs). In this paper, we specifically predict the variation in the number of BHs and NSs based on the power-law IMF variation required to reproduce the observed mass-to-light ratio trends with galaxy mass. We then test whether such variations are observed by studying the field low-mass X-ray binary (LMXB) populations of nearby early-type galaxies. In these binaries, an NS or BH accretes matter from a low-mass donor star. Their number is therefore expected to scale with the number of BHs and NSs present in a galaxy. We find that the number of LMXBs per K-band light is similar among the galaxies in our sample. These data therefore demonstrate the uniformity of the slope of the IMF from massive stars down to those now dominating the K-band light and are consistent with an invariant IMF. Our results are inconsistent with an IMF which varies from a Kroupa/Chabrier like IMF for low-mass galaxies to a steep power-law IMF (with slope x = 2.8) for high mass galaxies. We discuss how these observations constrain the possible forms of the IMF variations and how future Chandra observations can enable sharper tests of the IMF.

  16. Iterative scheme for electronic systems: using one-electron Green's functions

    International Nuclear Information System (INIS)

    Hyslop, J.; Rees, D.

    1976-01-01

    An iterative generalization of the minimum principle proposed for electronic systems by Hall, Hyslop, and Rees is investigated. It is shown that this generalization still retains the advantage of using members of a larger class of trial wave functions, for example those with discontinuities, as initial approximations to the wave functions. This scheme has the advantage that, at each stage of iteration, an upper bound is obtained which is at least as good as that obtained previously. The theory is first applied to the hydrogen atom. It is then adapted to estimate the Hartree--Fock energy of the helium atom, the Hartree--Fock limit being obtained after a relatively small number of iterations

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

    Science.gov (United States)

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

    2011-08-05

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

  18. Electronic states of aryl radical functionalized graphenes: Density functional theory study

    Science.gov (United States)

    Tachikawa, Hiroto; Kawabata, Hiroshi

    2016-06-01

    Functionalized graphenes are known as a high-performance molecular device. In the present study, the structures and electronic states of the aryl radical functionalized graphene have been investigated by the density functional theory (DFT) method to elucidate the effects of functionalization on the electronic states of graphene (GR). Also, the mechanism of aryl radical reaction with GR was investigated. The benzene, biphenyl, p-terphenyl, and p-quaterphenyl radicals [denoted by (Bz) n (n = 1-4), where n means numbers of benzene rings in aryl radical] were examined as aryl radicals. The DFT calculation of GR-(Bz) n (n = 1-4) showed that the aryl radical binds to the carbon atom of GR, and a C-C single bond was formed. The binding energies of aryl radicals to GR were calculated to be ca. 6.0 kcal mol-1 at the CAM-B3LYP/6-311G(d,p) level. It was found that the activation barrier exists in the aryl radical addition: the barrier heights were calculated to be 10.0 kcal mol-1. The electronic states of GR-(Bz) n were examined on the basis of theoretical results.

  19. Ion and electron Kappa distribution functions in the plasma sheet.

    Science.gov (United States)

    Moya, P. S.; Stepanova, M. V.; Espinoza, C.; Antonova, E. E.; Valdivia, J. A.

    2017-12-01

    We present a study of ion and electron flux spectra in the Earth's plasma sheet using kappa distribution functions. Satellite data from the THEMIS mission were collected for thousands of crossings through the plasma sheet, between 7 and 35 Re and during the years 2008-2009. The events were separated according to the geomagnetic activity at the time. Our results show the distribution of the kappa index and characteristic energies across the plasma sheet and its evolution with distance to Earth for quiet times and for the substorm expansion and recovery phases. For the ions, it is observed that the kappa values tend to decrease outwards and that this effect is more significant in the dusk sector, where the smallest values are found for distances beyond 15 Re. The main effect of the substorms appears as an enhancement of this behavior. The electrons show a much more homogeneous distribution in quiet times, with a mild tendency for larger kappa values at larger distances. During substorms, the kappa values tend to equalize and appear very homogenous during expansion. However, they exhibit a significant increase in the dusk sector during the recovery substorm phase. Finally, we observe that the characteristic energy of the particles during substorms increases and concentrate at distances less than 15 Re.

  20. Reaction F + C2H4: Rate Constant and Yields of the Reaction Products as a Function of Temperature over 298-950 K.

    Science.gov (United States)

    Bedjanian, Yuri

    2018-03-29

    The kinetics and products of the reaction of F + C 2 H 4 have been studied in a discharge flow reactor combined with an electron impact ionization mass spectrometer at nearly 2 Torr total pressure of helium in the temperature range 298-950 K. The total rate constant of the reaction, k 1 = (1.78 ± 0.30) × 10 -10 cm 3 molecule -1 s -1 , determined under pseudo-first-order conditions, monitoring the kinetics of F atom consumption in excess of C 2 H 4 , was found to be temperature independent in the temperature range used. H, C 2 H 3 F, and HF were identified as the reaction products. Absolute measurements of the yields of these species allowed to determine the branching ratios, k 1b / k 1 = (0.73 ± 0.07) exp(-(425 ± 45)/ T) and k 1a / k 1 = 1 - (0.73 ± 0.07) exp(-(425 ± 45)/ T) and partial rate constants for addition-elimination (H + C 2 H 3 F) and H atom abstraction (HF + C 2 H 3 ) pathways of the title reaction: k 1a = (0.80 ± 0.07) × 10 -10 exp(189 ± 37/ T) and k 1b = (1.26 ± 0.13) × 10 -10 exp(-414 ± 45/ T) cm 3 molecule -1 s -1 , respectively, at T = 298-950 K and with 2σ quoted uncertainties. The overall reaction rate constant can be adequately described by both the temperature independent value and as a sum of k 1a and k 1b . The kinetic and mechanistic data from the present study are discussed in comparison with previous absolute and relative measurements and theoretical calculations.

  1. Uncertainty in measurement: a review of monte carlo simulation using microsoft excel for the calculation of uncertainties through functional relationships, including uncertainties in empirically derived constants.

    Science.gov (United States)

    Farrance, Ian; Frenkel, Robert

    2014-02-01

    The Guide to the Expression of Uncertainty in Measurement (usually referred to as the GUM) provides the basic framework for evaluating uncertainty in measurement. The GUM however does not always provide clearly identifiable procedures suitable for medical laboratory applications, particularly when internal quality control (IQC) is used to derive most of the uncertainty estimates. The GUM modelling approach requires advanced mathematical skills for many of its procedures, but Monte Carlo simulation (MCS) can be used as an alternative for many medical laboratory applications. In particular, calculations for determining how uncertainties in the input quantities to a functional relationship propagate through to the output can be accomplished using a readily available spreadsheet such as Microsoft Excel. The MCS procedure uses algorithmically generated pseudo-random numbers which are then forced to follow a prescribed probability distribution. When IQC data provide the uncertainty estimates the normal (Gaussian) distribution is generally considered appropriate, but MCS is by no means restricted to this particular case. With input variations simulated by random numbers, the functional relationship then provides the corresponding variations in the output in a manner which also provides its probability distribution. The MCS procedure thus provides output uncertainty estimates without the need for the differential equations associated with GUM modelling. The aim of this article is to demonstrate the ease with which Microsoft Excel (or a similar spreadsheet) can be used to provide an uncertainty estimate for measurands derived through a functional relationship. In addition, we also consider the relatively common situation where an empirically derived formula includes one or more 'constants', each of which has an empirically derived numerical value. Such empirically derived 'constants' must also have associated uncertainties which propagate through the functional relationship

  2. Influence of second kind collisions on the electron distribution function in the positive column of low pressure nitrogen discharge

    International Nuclear Information System (INIS)

    Rohlena, K.; Ruzicka, T.

    1979-01-01

    A numerical solution of the Boltzmann equation for the electron gas in the positive column of a DC discharge in nitrogen is presented. The Boltzmann equation was solved with the inclusion of the second-kind (superelastic) collisions proceeding from the first six excited vibrational levels of molecular nitrogen. The vibrational level population is supposed to follow the Boltzmann distribution for the given vibrational temperature Tsub(v), with a possible deviation of the ground level, which can be overpopulated in the given ratio γ. Apart from the electron distribution functions, which were gained for various values of E/p 0 , Tsub(v) and γ, the values of some production frequencies and kinetic coefficients are presented in form of tables and plots. It is found that the electron distribution (and also the corresponding production rates) only above a certain energy limit depends on Tsub(v) and γ through the normalization constant. (author)

  3. Reconstructing Regional Ionospheric Electron Density: A Combined Spherical Slepian Function and Empirical Orthogonal Function Approach

    Science.gov (United States)

    Farzaneh, Saeed; Forootan, Ehsan

    2018-03-01

    The computerized ionospheric tomography is a method for imaging the Earth's ionosphere using a sounding technique and computing the slant total electron content (STEC) values from data of the global positioning system (GPS). The most common approach for ionospheric tomography is the voxel-based model, in which (1) the ionosphere is divided into voxels, (2) the STEC is then measured along (many) satellite signal paths, and finally (3) an inversion procedure is applied to reconstruct the electron density distribution of the ionosphere. In this study, a computationally efficient approach is introduced, which improves the inversion procedure of step 3. Our proposed method combines the empirical orthogonal function and the spherical Slepian base functions to describe the vertical and horizontal distribution of electron density, respectively. Thus, it can be applied on regional and global case studies. Numerical application is demonstrated using the ground-based GPS data over South America. Our results are validated against ionospheric tomography obtained from the constellation observing system for meteorology, ionosphere, and climate (COSMIC) observations and the global ionosphere map estimated by international centers, as well as by comparison with STEC derived from independent GPS stations. Using the proposed approach, we find that while using 30 GPS measurements in South America, one can achieve comparable accuracy with those from COSMIC data within the reported accuracy (1 × 1011 el/cm3) of the product. Comparisons with real observations of two GPS stations indicate an absolute difference is less than 2 TECU (where 1 total electron content unit, TECU, is 1016 electrons/m2).

  4. Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

    International Nuclear Information System (INIS)

    Havu, V.; Blum, V.; Havu, P.; Scheffler, M.

    2009-01-01

    We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as the more rigorous bottom-up approaches.

  5. Chronic suppression of testicular function by constant infusion of gonadotropin-releasing hormone agonist and testosterone supplementation in the bonnet monkey (Macaca radiata).

    Science.gov (United States)

    Ravindranath, N; Ramesh, V; Krishnamurthy, H N; Rao, A J; Moudgal, R N

    1992-03-01

    To study the efficacy of long-term buserelin acetate infusion to desensitize pituitary and block testicular function in adult male monkeys (Macaca radiata). Proven fertile male monkeys exhibiting normal testicular function. Each of the control (n = 5) and experimental monkeys (n = 10) received a fresh miniosmotic pump every 21 days, whereas pumps in controls delivered vehicle of experimentals released 50 micrograms buserelin acetate every 24 hours. On day 170 (renewed every 60 days) a silastic capsule containing crystalline testosterone (T) was implanted in the experimental monkeys. At the end of 3 years, treatment was stopped, and recovery of testicular function and fertility monitored. (1) Treatment resulted in marked reduction of nocturnal but not basal serum T; (2) the pituitary remained desensitized to buserelin acetate throughout the 3-year period; (3) animals were largely azoospermic with occasional oligospermia exhibited by two monkeys; and (4) withdrawal of treatment restored testicular function, with 70% of animals regaining fertility. Long-term infertility (but restorable) can be induced in male monkeys by constant infusion of buserelin acetate and T.

  6. Insight into mitochondrial structure and function from electron tomography.

    Science.gov (United States)

    Frey, T G; Renken, C W; Perkins, G A

    2002-09-10

    In recent years, electron tomography has provided detailed three-dimensional models of mitochondria that have redefined our concept of mitochondrial structure. The models reveal an inner membrane consisting of two components, the inner boundary membrane (IBM) closely apposed to the outer membrane and the cristae membrane that projects into the matrix compartment. These two components are connected by tubular structures of relatively uniform size called crista junctions. The distribution of crista junction sizes and shapes is predicted by a thermodynamic model based upon the energy of membrane bending, but proteins likely also play a role in determining the conformation of the inner membrane. Results of structural studies of mitochondria during apoptosis demonstrate that cytochrome c is released without detectable disruption of the outer membrane or extensive swelling of the mitochondrial matrix, suggesting the formation of an outer membrane pore large enough to allow passage of holo-cytochrome c. The possible compartmentation of inner membrane function between the IBM and the cristae membrane is also discussed.

  7. Modulation transfer function and detective quantum efficiency of electron bombarded charge coupled device detector for low energy electrons

    Czech Academy of Sciences Publication Activity Database

    Horáček, Miroslav

    2005-01-01

    Roč. 76, č. 9 (2005), 093704:1-6 ISSN 0034-6748 R&D Projects: GA ČR(CZ) GA202/03/1575 Keywords : electron bombarded CCD * modulation transfer function * detective quantum efficiency Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.235, year: 2005

  8. Molecular structure and conformational composition of 1,3-dihydroxyacetone studied by combined analysis of gas-phase electron diffraction data, rotational constants, and results of theoretical calculations. Ideal gas thermodynamic properties of 1,3-dihydroxyacetone.

    Science.gov (United States)

    Dorofeeva, Olga V; Vogt, Natalja; Vogt, Jürgen; Popik, Mikhail V; Rykov, Anatolii N; Vilkov, Lev V

    2007-07-19

    The molecular structure of 1,3-dihydroxyacetone (DHA) has been studied by gas-phase electron diffraction (GED), combined analysis of GED and microwave (MW) data, ab initio, and density functional theory calculations. The equilibrium re structure of DHA was determined by a joint analysis of the GED data and rotational constants taken from the literature. The anharmonic vibrational corrections to the internuclear distances (re-ra) and to the rotational constants (B(i)e-B(i)0) needed for the estimation of the re structure were calculated from the B3LYP/cc-pVTZ cubic force field. It was found that the experimental data are well reproduced by assuming that DHA consists of a mixture of three conformers. The most stable conformer of C2v symmetry has two hydrogen bonds, whereas the next two lowest energy conformers (Cs and C1 symmetry) have one hydrogen bond and their abundance is about 30% in total. A combined analysis of GED and MW data led to the following equilibrium structural parameters (re) of the most abundant conformer of DHA (the uncertainties in parentheses are 3 times the standard deviations): r(C=O)=1.215(2) A, r(C-C)=1.516(2) A, r(C-O)=1.393(2) A, r(C-H)=1.096(4) A, r(O-H)=0.967(4) A, angleC-C=O=119.9(2) degrees, angleC-C-O=111.0(2) degrees, angleC-C-H=108.2(7) degrees, angleC-O-H=106.5(7) degrees. These structural parameters reproduce the experimental B(i)0 values within 0.05 MHz. The experimental structural parameters are in good agreement with those obtained from theoretical calculations. Ideal gas thermodynamic functions (S degrees (T), C degrees p(T), and H degrees (T)-H degrees (0)) of DHA were calculated on the basis of experimental and theoretical molecular parameters obtained in this work. The enthalpy of formation of DHA, -523+/-4 kJ/mol, was calculated by the atomization procedure using the G3X method.

  9. Spin dynamics and zero-field splitting constants of the triplet exciplex generated by photoinduced electron transfer reaction between erythrosin B and duroquinone

    OpenAIRE

    Tachikawa, Takashi; Kobori, Yasuhiro; Akiyama, Kimio; Katsuki, Akio; Steiner, Ulrich; Tero-Kubota, Shozo

    2002-01-01

    The spin dynamics of the duroquinone anion radical generated by photoinduced electron transfer reactions from triplet erythrosin B to duroquinone has been studied by using transient absorption and pulsed FT-EPR spectroscopy. Triplet exciplex formation as the reaction intermediate is verified by the observation of spin orbit coupling induced electron spin polarization. The kinetic parameters for exciplex formation and the intrinsic enhancement factors of electron spin polarization are determin...

  10. Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory.

    Science.gov (United States)

    Oliveira, Micael J T; Mignolet, Benoit; Kus, Tomasz; Papadopoulos, Theodoros A; Remacle, F; Verstraete, Matthieu J

    2015-05-12

    Attosecond electron dynamics in small- and medium-sized molecules, induced by an ultrashort strong optical pulse, is studied computationally for a frozen nuclear geometry. The importance of exchange and correlation effects on the nonequilibrium electron dynamics induced by the interaction of the molecule with the strong optical pulse is analyzed by comparing the solution of the time-dependent Schrödinger equation based on the correlated field-free stationary electronic states computed with the equationof-motion coupled cluster singles and doubles and the complete active space multi-configurational self-consistent field methodologies on one hand, and various functionals in real-time time-dependent density functional theory (TDDFT) on the other. We aim to evaluate the performance of the latter approach, which is very widely used for nonlinear absorption processes and whose computational cost has a more favorable scaling with the system size. We focus on LiH as a toy model for a nontrivial molecule and show that our conclusions carry over to larger molecules, exemplified by ABCU (C10H19N). The molecules are probed with IR and UV pulses whose intensities are not strong enough to significantly ionize the system. By comparing the evolution of the time-dependent field-free electronic dipole moment, as well as its Fourier power spectrum, we show that TD-DFT performs qualitatively well in most cases. Contrary to previous studies, we find almost no changes in the TD-DFT excitation energies when excited states are populated. Transitions between states of different symmetries are induced using pulses polarized in different directions. We observe that the performance of TD-DFT does not depend on the symmetry of the states involved in the transition.

  11. Electron energy distribution function in SSM-discharge plasma

    International Nuclear Information System (INIS)

    Chernyak, V.Ya.; Olszewski, S.V.; Lebedev, D.O.; Evstigneev, M.A.

    1996-01-01

    The results of investigation in mass composition of positive component SSM-discharge plasma. All measurements were performed in H 2 and D 2 using the monopole mass-spectrometer MX 7301 and the probe technique. From the experimental dependences the value of H 3 + dissociation constant rate (k = 4 x 10 -11 cm -3 s -1 ) was estimated

  12. Electron transport in furfural: dependence of the electron ranges on the cross sections and the energy loss distribution functions

    Science.gov (United States)

    Ellis-Gibbings, L.; Krupa, K.; Colmenares, R.; Blanco, F.; Muńoz, A.; Mendes, M.; Ferreira da Silva, F.; Limá Vieira, P.; Jones, D. B.; Brunger, M. J.; García, G.

    2016-09-01

    Recent theoretical and experimental studies have provided a complete set of differential and integral electron scattering cross section data from furfural over a broad energy range. The energy loss distribution functions have been determined in this study by averaging electron energy loss spectra for different incident energies and scattering angles. All these data have been used as input parameters for an event by event Monte Carlo simulation procedure to obtain the electron energy deposition patterns and electron ranges in liquid furfural. The dependence of these results on the input cross sections is then analysed to determine the uncertainty of the simulated values.

  13. Electron work function-a promising guiding parameter for material design.

    Science.gov (United States)

    Lu, Hao; Liu, Ziran; Yan, Xianguo; Li, Dongyang; Parent, Leo; Tian, Harry

    2016-04-14

    Using nickel added X70 steel as a sample material, we demonstrate that electron work function (EWF), which largely reflects the electron behavior of materials, could be used as a guide parameter for material modification or design. Adding Ni having a higher electron work function to X70 steel brings more "free" electrons to the steel, leading to increased overall work function, accompanied with enhanced e(-)-nuclei interactions or higher atomic bond strength. Young's modulus and hardness increase correspondingly. However, the free electron density and work function decrease as the Ni content is continuously increased, accompanied with the formation of a second phase, FeNi3, which is softer with a lower work function. The decrease in the overall work function corresponds to deterioration of the mechanical strength of the steel. It is expected that EWF, a simple but fundamental parameter, may lead to new methodologies or supplementary approaches for metallic materials design or tailoring on a feasible electronic base.

  14. EDF: Computing electron number probability distribution functions in real space from molecular wave functions

    Science.gov (United States)

    Francisco, E.; Pendás, A. Martín; Blanco, M. A.

    2008-04-01

    Given an N-electron molecule and an exhaustive partition of the real space ( R) into m arbitrary regions Ω,Ω,…,Ω ( ⋃i=1mΩ=R), the edf program computes all the probabilities P(n,n,…,n) of having exactly n electrons in Ω, n electrons in Ω,…, and n electrons ( n+n+⋯+n=N) in Ω. Each Ω may correspond to a single basin (atomic domain) or several such basins (functional group). In the later case, each atomic domain must belong to a single Ω. The program can manage both single- and multi-determinant wave functions which are read in from an aimpac-like wave function description ( .wfn) file (T.A. Keith et al., The AIMPAC95 programs, http://www.chemistry.mcmaster.ca/aimpac, 1995). For multi-determinantal wave functions a generalization of the original .wfn file has been introduced. The new format is completely backwards compatible, adding to the previous structure a description of the configuration interaction (CI) coefficients and the determinants of correlated wave functions. Besides the .wfn file, edf only needs the overlap integrals over all the atomic domains between the molecular orbitals (MO). After the P(n,n,…,n) probabilities are computed, edf obtains from them several magnitudes relevant to chemical bonding theory, such as average electronic populations and localization/delocalization indices. Regarding spin, edf may be used in two ways: with or without a splitting of the P(n,n,…,n) probabilities into α and β spin components. Program summaryProgram title: edf Catalogue identifier: AEAJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5387 No. of bytes in distributed program, including test data, etc.: 52 381 Distribution format: tar.gz Programming language: Fortran 77 Computer

  15. Calculation of site affinity constants and cooperativity coefficients for binding of ligands and/or protons to macromolecules. II. Relationships between chemical model and partition function algorithm.

    Science.gov (United States)

    Fisicaro, E; Braibanti, A; Lamb, J D; Oscarson, J L

    1990-05-01

    The relationships between the chemical properties of a system and the partition function algorithm as applied to the description of multiple equilibria in solution are explained. The partition functions ZM, ZA, and ZH are obtained from powers of the binary generating functions Jj = (1 + kappa j gamma j,i[Y])i tau j, where i tau j = p tau j, q tau j, or r tau j represent the maximum number of sites in sites in class j, for Y = M, A, or H, respectively. Each term of the generating function can be considered an element (ij) of a vector Jj and each power of the cooperativity factor gamma ij,i can be considered an element of a diagonal cooperativity matrix gamma j. The vectors Jj are combined in tensor product matrices L tau = (J1) [J2]...[Jj]..., thus representing different receptor-ligand combinations. The partition functions are obtained by summing elements of the tensor matrices. The relationship of the partition functions with the total chemical amounts TM, TA, and TH has been found. The aim is to describe the total chemical amounts TM, TA, and TH as functions of the site affinity constants kappa j and cooperativity coefficients bj. The total amounts are calculated from the sum of elements of tensor matrices Ll. Each set of indices (pj..., qj..., rj...) represents one element of a tensor matrix L tau and defines each term of the summation. Each term corresponds to the concentration of a chemical microspecies. The distinction between microspecies MpjAqjHrj with ligands bound on specific sites and macrospecies MpAqHR corresponding to a chemical stoichiometric composition is shown. The translation of the properties of chemical model schemes into the algorithms for the generation of partition functions is illustrated with reference to a series of examples of gradually increasing complexity. The equilibria examined concern: (1) a unique class of sites; (2) the protonation of a base with two classes of sites; (3) the simultaneous binding of ligand A and proton H to a

  16. Theoretical and experimental study of the electron distribution function in the plasma of an electron cyclotron resonance ion source

    International Nuclear Information System (INIS)

    Girard, A.; Perret, C.; Bourg, F.; Khodja, H.; Melin, G.; Lecot, C.

    1997-01-01

    Electron Cyclotron Resonance Ion Sources (ECRIS) are mirror machines which can deliver important fluxes of Highly Charged Ions (HCI). These performances are strongly correlated with hot electrons sustained by an RF wave. This paper presents an analysis of the EDF in an ECR source. In the first part of the paper a one-dimensional Fokker-Planck code for the Electron Distribution Function is presented: this code includes a quasilinear diffusion operator for the RF wave, a collision term and a source term due to electron impact ionization. The present status of this code is presented. In the second part of the paper experiments related to the measurement of the EDF are presented: electron density, diamagnetism, electron endloss current have been measured at the Quadrumafios ECRIS. With these results it is possible to give a precise description of the EDF. (author)

  17. Development of Colle-Salvetti type electron-nucleus correlation functional for MC-DFT

    Energy Technology Data Exchange (ETDEWEB)

    Udagawa, Taro [Department of Chemistry and Biomolecuar Science, Faculty of Engineering, Gifu University, Yanagido 1-1, Gifu 501-1193 (Japan); Tsuneda, Takao [Fuel Cell Nanomaterials Center, University of Yamanashi, Miyamae-cho 6-43, Kofu 400-0021 (Japan); Tachikawa, Masanori [Quqnatum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22-2, Kanazawa, Yokohama 236-0027 (Japan)

    2015-12-31

    A Colle-Salvetti type electron-nucleus correlation functional for multicomponent density-functional theory is proposed. We demonstrate that our correlation functional quantitatively reproduces the quantum nuclear effects of protons; the mean absolute deviation value is 2.8 millihartrees for the optimized structure of hydrogen-containing molecules. We also show other practical calculations with our new electron-deuteron and electron-triton correlation functionals. Since this functional is derived without any unphysical assumption, the strategy taken in this development will be a promising recipe to make new functionals for the potentials of other particles’ interactions.

  18. Constant physics and characteristics of fundamental constant

    International Nuclear Information System (INIS)

    Tarrach, R.

    1998-01-01

    We present some evidence which supports a surprising physical interpretation of the fundamental constants. First, we relate two of them through the renormalization group. This leaves as many fundamental constants as base units. Second, we introduce and a dimensional system of units without fundamental constants. Third, and most important, we find, while interpreting the units of the a dimensional system, that is all cases accessible to experimentation the fundamental constants indicate either discretization at small values or boundedness at large values of the corresponding physical quantity. (Author) 12 refs

  19. Density functional theory study on aqueous aluminum-fluoride complexes: exploration of the intrinsic relationship between water-exchange rate constants and structural parameters for monomer aluminum complexes.

    Science.gov (United States)

    Jin, Xiaoyan; Qian, Zhaosheng; Lu, Bangmei; Yang, Wenjing; Bi, Shuping

    2011-01-01

    Density functional theory (DFT) calculation is carried out to investigate the structures, (19)F and (27)Al NMR chemical shifts of aqueous Al-F complexes and their water-exchange reactions. The following investigations are performed in this paper: (1) the microscopic properties of typical aqueous Al-F complexes are obtained at the level of B3LYP/6-311+G**. Al-OH(2) bond lengths increase with F(-) replacing inner-sphere H(2)O progressively, indicating labilizing effect of F(-) ligand. The Al-OH(2) distance trans to fluoride is longer than other Al-OH(2) distance, accounting for trans effect of F(-) ligand. (19)F and (27)Al NMR chemical shifts are calculated using GIAO method at the HF/6-311+G** level relative to F(H(2)O)(6)(-) and Al(H(2)O)(6)(3+) references, respectively. The results are consistent with available experimental values; (2) the dissociative (D) activated mechanism is observed by modeling water-exchange reaction for [Al(H(2)O)(6-i)F(i)]((3-i)+) (i = 1-4). The activation energy barriers are found to decrease with increasing F(-) substitution, which is in line with experimental rate constants (k(ex)). The log k(ex) of AlF(3)(H(2)O)(3)(0) and AlF(4)(H(2)O)(2)(-) are predicted by three ways. The results indicate that the correlation between log k(ex) and Al-O bond length as well as the given transmission coefficient allows experimental rate constants to be predicted, whereas the correlation between log k(ex) and activation free energy is poor; (3) the environmental significance of this work is elucidated by the extension toward three fields, that is, polyaluminum system, monomer Al-organic system and other metal ions system with high charge-to-radius ratio.

  20. Sculpturing the electron wave function using nanoscale phase masks

    Energy Technology Data Exchange (ETDEWEB)

    Shiloh, Roy, E-mail: royshilo@post.tau.ac.il; Lereah, Yossi; Lilach, Yigal; Arie, Ady

    2014-09-15

    Electron beams are extensively used in lithography, microscopy, material studies and electronic chip inspection. Today, beams are mainly shaped using magnetic or electric forces, enabling only simple shaping tasks such as focusing or scanning. Recently, binary amplitude gratings achieved complex shapes. These, however, generate multiple diffraction orders, hence the desired shape, appearing only in one order, retains little of the beam energy. Here we demonstrate a method in electron-optics for arbitrarily shaping electron beams into a single desired shape, by precise patterning of a thin-membrane. It is conceptually similar to shaping light beams using refractive or diffractive glass elements such as lenses or holograms – rather than applying electromagnetic forces, the beam is controlled by spatially modulating its wavefront. Our method allows for nearly-maximal energy transference to the designed shape, and may avoid physical damage and charging effects that are the scorn of commonly-used (e.g. Zernike and Hilbert) phase-plates. The experimental demonstrations presented here – on-axis Hermite–Gauss and Laguerre–Gauss (vortex) beams, and computer-generated holograms – are a first example of nearly-arbitrary manipulation of electron beams. Our results herald exciting prospects for microscopic material studies, enables electron lithography with fixed sample and beam and high resolution electronic chip inspection by structured electron illumination. - Highlights: • Nanoscale-patterned membranes are used to shape electron beams. • Designing on-axis phase plates outside the back focal plane is possible. • Computer-generated holograms enable nearly-arbitrary beam shaping. • Applications in microscopy, lithography, chip inspection and material sciences.

  1. Density functional study of : Electronic and optical properties

    Indian Academy of Sciences (India)

    K C Bhamu

    3Department of Physics, Swami Keshvanand Insitute of Technology, Management and Gramothan, ... Published online 20 June 2017. Abstract. This paper focusses on the electronic and optical properties of scandium-based silver delafossite.

  2. Exact wave functions of two-electron quantum rings.

    Science.gov (United States)

    Loos, Pierre-François; Gill, Peter M W

    2012-02-24

    We demonstrate that the Schrödinger equation for two electrons on a ring, which is the usual paradigm to model quantum rings, is solvable in closed form for particular values of the radius. We show that both polynomial and irrational solutions can be found for any value of the angular momentum and that the singlet and triplet manifolds, which are degenerate, have distinct geometric phases. We also study the nodal structure associated with these two-electron states.

  3. Theory of super-para-electric large polaron for gigantic photo-enhancements of dielectric constant and electronic conductivity in SrTiO3

    International Nuclear Information System (INIS)

    Yu Qiu; Nasu, Keiichiro

    2005-01-01

    In connection with the recent experimental discoveries on gigantic photoenhancements of the electronic conductivity and the quasi-static dielectric susceptibility in SrTiO 3 , we theoretically study a photo-generation mechanism of a charged ferroelectric domain in this quantum dielectric. The photo-generated electron, being quite itinerant in the 3d band of Ti 4+ , is assumed to couple weakly but quadratically with soft-anharmonic T 1u phonons in this quantum dielectric. The photo-generated electron is also assumed to couple strongly but linearly with the breathing type high energy phonons. Using a tight binding model for electron, we will show that these two types of electron-phonon couplings result in two types of polarons, a 'super-para-electric (SPE) large polaron' with a quasi-global parity violation, and an 'off-centre type self-trapped polaron' with only a local parity violation. We will also show that this SPE large polaron is nothing else but a singly charged (e - ) and conductive ferroelectric (or SPE) domain with a quasi macroscopic size. This polaron or domain is also shown to have a high mobility and a large quasi-static dielectric susceptibility

  4. Influence of size-corrected bound-electron contribution on nanometric silver dielectric function. Sizing through optical extinction spectroscopy

    International Nuclear Information System (INIS)

    Santillán, J M J; Videla, F A; Scaffardi, L B; Schinca, D C; Fernández van Raap, M B; Muraca, D

    2013-01-01

    The study of metal nanoparticles (NPs) is of great interest due to their ability to enhance optical fields on the nanometric scale, which makes them interesting for various applications in several fields of science and technology. In particular, their optical properties depend on the dielectric function of the metal, its size, shape and surrounding environment. This work analyses the contributions of free and bound electrons to the complex dielectric function of spherical silver NPs and their influence on the optical extinction spectra. The contribution of free electrons is usually corrected for particle size under 10 nm, introducing a modification of the damping constant to account for the extra collisions with the particle's boundary. For the contribution of bound electrons, we considered the interband transitions from the d-band to the conduction band including the size dependence of the electronic density states for radii below 2 nm. Bearing in mind these specific modifications, it was possible to determine optical and band energy parameters by fitting the bulk complex dielectric function. The results obtained from the optimum fit are: K bulk = 2 × 10 24 (coefficient for bound-electron contribution), E g = 1.91 eV (gap energy), E F = 4.12 eV (Fermi energy), and γ b = 1.5 × 10 14 Hz (damping constant for bound electrons). Based on this size-dependent dielectric function, extinction spectra of silver particles in the nanometric–subnanometric radius range can be calculated using Mie's theory, and its size behaviour analysed. These studies are applied to fit experimental extinction spectrum of very small spherical particles fabricated by fs laser ablation of a solid target in water. From the fitting, the structure and size distribution of core radius and shell thickness of the colloidal suspension could be determined. The spectroscopic results suggest that the colloidal suspension is composed by two types of structures: bare core and core–shell. The former

  5. Correlation functions of electronic and nuclear spins in a Heisenberg antiferromagnet semi-infinite medium

    International Nuclear Information System (INIS)

    Sarmento, E.F.

    1981-01-01

    Results are found for the dynamical correlation functions (or its corresponding Green's functions) among any combination including operator pairs of electronic and nuclear spins in an antiferromagnet semi-infinite medium, at low temperatures T [pt

  6. Atomic and nuclear parameters of single electron capture decaying nuclides; Constantes atomicas y nucleares de nucleidos que se desintegran por captura electronica pura

    Energy Technology Data Exchange (ETDEWEB)

    Grau, A

    1981-07-01

    Atomic and nuclear parameters of the following nuclides which decay by electron capture have been calculated: 37{sup A}r, 41{sup C}a, 49{sup V}, 53{sup M}n, 55{sup F}e,59{sup N}i, 68Ge,82{sup S}r, 97{sup T}c, 118{sup T}e, 131{sup C}s, 137{sup L}a, 140{sup N}d, 157{sup T}b, 165{sup E}r, 193{sup p}t, 194{sup H}g, and 205{sup P}h The evaluation rules are included in the first part of the paper. The values and the associated uncertainties of the following parameters have been tabulated: decay energy, electron capture probabilities, fluorescence yield, electron emission and X-ray emission. (Author) 27 refs.

  7. Electronic zero-point oscillations in the strong-interaction limit of density functional theory

    NARCIS (Netherlands)

    Gori Giorgi, P.; Vignale, G.; Seidl, M.

    2009-01-01

    The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0

  8. Learning Read-constant Polynomials of Constant Degree modulo Composites

    DEFF Research Database (Denmark)

    Chattopadhyay, Arkadev; Gavaldá, Richard; Hansen, Kristoffer Arnsfelt

    2011-01-01

    Boolean functions that have constant degree polynomial representation over a fixed finite ring form a natural and strict subclass of the complexity class \\textACC0ACC0. They are also precisely the functions computable efficiently by programs over fixed and finite nilpotent groups. This class...... is not known to be learnable in any reasonable learning model. In this paper, we provide a deterministic polynomial time algorithm for learning Boolean functions represented by polynomials of constant degree over arbitrary finite rings from membership queries, with the additional constraint that each variable...

  9. Imaging the square of the correlated two-electron wave function of a hydrogen molecule.

    Science.gov (United States)

    Waitz, M; Bello, R Y; Metz, D; Lower, J; Trinter, F; Schober, C; Keiling, M; Lenz, U; Pitzer, M; Mertens, K; Martins, M; Viefhaus, J; Klumpp, S; Weber, T; Schmidt, L Ph H; Williams, J B; Schöffler, M S; Serov, V V; Kheifets, A S; Argenti, L; Palacios, A; Martín, F; Jahnke, T; Dörner, R

    2017-12-22

    The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the constituents is decisive and the spatial and the momentum distribution of one electron depends on those of the other electrons and the nuclei. Such correlations have escaped direct observation by imaging techniques so far. Here, we implement an imaging scheme which visualizes correlations between electrons by coincident detection of the reaction fragments after high energy photofragmentation. With this technique, we examine the H 2 two-electron wave function in which electron-electron correlation beyond the mean-field level is prominent. We visualize the dependence of the wave function on the internuclear distance. High energy photoelectrons are shown to be a powerful tool for molecular imaging. Our study paves the way for future time resolved correlation imaging at FELs and laser based X-ray sources.

  10. Wave functions for a relativistic electron in superstrong magnetic fields

    International Nuclear Information System (INIS)

    Dumitrescu, Gh.

    2003-01-01

    In the past decade few authors attempted to search interesting features of the radiation of a specific neutron star, the magnetar. In this paper we investigate some features of the motion of an electron in a strong magnetic field as it occurs in a magnetar atmosphere. We have applied the conditions of the super relativistic electrons in super-strong magnetic fields proposed by Gonthier et al. to express two specific spin operators and their eigenfunctions. We have done this in order to investigate into a further paper an estimation of the cross section in Compton process in strong and superstrong magnetic fields in relativistic regime. (author)

  11. Cosmological Hubble constant and nuclear Hubble constant

    International Nuclear Information System (INIS)

    Horbuniev, Amelia; Besliu, Calin; Jipa, Alexandru

    2005-01-01

    The evolution of the Universe after the Big Bang and the evolution of the dense and highly excited nuclear matter formed by relativistic nuclear collisions are investigated and compared. Values of the Hubble constants for cosmological and nuclear processes are obtained. For nucleus-nucleus collisions at high energies the nuclear Hubble constant is obtained in the frame of different models involving the hydrodynamic flow of the nuclear matter. Significant difference in the values of the two Hubble constant - cosmological and nuclear - is observed

  12. Measurement of the Strong Coupling Constant $\\alpha_s$ and the Vector and Axial-Vector Spectral Functions in Hadronic Tau Decays

    CERN Document Server

    Ackerstaff, K; Allison, J; Altekamp, N; Anderson, K J; Anderson, S; Arcelli, S; Asai, S; Ashby, S F; Axen, D A; Azuelos, Georges; Ball, A H; Barberio, E; Barlow, R J; Bartoldus, R; Batley, J Richard; Baumann, S; Bechtluft, J; Behnke, T; Bell, K W; Bella, G; Bentvelsen, Stanislaus Cornelius Maria; Bethke, Siegfried; Betts, S; Biebel, O; Biguzzi, A; Bird, S D; Blobel, Volker; Bloodworth, Ian J; Bobinski, M; Bock, P; Böhme, J; Boutemeur, M; Braibant, S; Bright-Thomas, P G; Brown, R M; Burckhart, Helfried J; Burgard, C; Bürgin, R; Capiluppi, P; Carnegie, R K; Carter, A A; Carter, J R; Chang, C Y; Charlton, D G; Chrisman, D; Ciocca, C; Clarke, P E L; Clay, E; Cohen, I; Conboy, J E; Cooke, O C; Couyoumtzelis, C; Coxe, R L; Cuffiani, M; Dado, S; Dallavalle, G M; Davis, R; De Jong, S; del Pozo, L A; de Roeck, A; Desch, Klaus; Dienes, B; Dixit, M S; Doucet, M; Dubbert, J; Duchovni, E; Duckeck, G; Duerdoth, I P; Eatough, D; Estabrooks, P G; Etzion, E; Evans, H G; Fabbri, Franco Luigi; Fanfani, A; Fanti, M; Faust, A A; Fiedler, F; Fierro, M; Fischer, H M; Fleck, I; Folman, R; Fürtjes, A; Futyan, D I; Gagnon, P; Gary, J W; Gascon, J; Gascon-Shotkin, S M; Geich-Gimbel, C; Geralis, T; Giacomelli, G; Giacomelli, P; Gibson, V; Gibson, W R; Gingrich, D M; Glenzinski, D A; Goldberg, J; Gorn, W; Grandi, C; Gross, E; Grunhaus, Jacob; Gruwé, M; Hanson, G G; Hansroul, M; Hapke, M; Hargrove, C K; Hartmann, C; Hauschild, M; Hawkes, C M; Hawkings, R; Hemingway, Richard J; Herndon, M; Herten, G; Heuer, R D; Hildreth, M D; Hill, J C; Hillier, S J; Hobson, P R; Höcker, Andreas; Homer, R James; Honma, A K; Horváth, D; Hossain, K R; Howard, R; Hüntemeyer, P; Igo-Kemenes, P; Imrie, D C; Ishii, K; Jacob, F R; Jawahery, A; Jeremie, H; Jimack, Martin Paul; Joly, A; Jones, C R; Jovanovic, P; Junk, T R; Karlen, D A; Kartvelishvili, V G; Kawagoe, K; Kawamoto, T; Kayal, P I; Keeler, Richard K; Kellogg, R G; Kennedy, B W; Klier, A; Kluth, S; Kobayashi, T; Kobel, M; Koetke, D S; Kokott, T P; Kolrep, M; Komamiya, S; Kowalewski, R V; Kress, T; Krieger, P; Von Krogh, J; Kyberd, P; Lafferty, G D; Lanske, D; Lauber, J; Lautenschlager, S R; Lawson, I; Layter, J G; Lazic, D; Lee, A M; Lefebvre, E; Lellouch, Daniel; Letts, J; Levinson, L; Liebisch, R; List, B; Littlewood, C; Lloyd, A W; Lloyd, S L; Loebinger, F K; Long, G D; Losty, Michael J; Ludwig, J; Liu, D; Macchiolo, A; MacPherson, A L; Mannelli, M; Marcellini, S; Markopoulos, C; Martin, A J; Martin, J P; Martínez, G; Mashimo, T; Mättig, P; McDonald, W J; McKenna, J A; McKigney, E A; McMahon, T J; McPherson, R A; Meijers, F; Menke, S; Merritt, F S; Mes, H; Meyer, J; Michelini, Aldo; Mihara, S; Mikenberg, G; Miller, D J; Mir, R; Mohr, W; Montanari, A; Mori, T; Nagai, K; Nakamura, I; Neal, H A; Nellen, B; Nisius, R; O'Neale, S W; Oakham, F G; Odorici, F; Ögren, H O; Oreglia, M J; Orito, S; Pálinkás, J; Pásztor, G; Pater, J R; Patrick, G N; Patt, J; Pérez-Ochoa, R; Petzold, S; Pfeifenschneider, P; Pilcher, J E; Pinfold, James L; Plane, D E; Poffenberger, P R; Poli, B; Polok, J; Przybycien, M B; Rembser, C; Rick, Hartmut; Robertson, S; Robins, S A; Rodning, N L; Roney, J M; Roscoe, K; Rossi, A M; Rozen, Y; Runge, K; Runólfsson, O; Rust, D R; Sachs, K; Saeki, T; Sahr, O; Sang, W M; Sarkisyan-Grinbaum, E; Sbarra, C; Schaile, A D; Schaile, O; Scharf, F; Scharff-Hansen, P; Schieck, J; Schmitt, B; Schmitt, S; Schöning, A; Schörner-Sadenius, T; Schröder, M; Schumacher, M; Schwick, C; Scott, W G; Seuster, R; Shears, T G; Shen, B C; Shepherd-Themistocleous, C H; Sherwood, P; Siroli, G P; Sittler, A; Skuja, A; Smith, A M; Snow, G A; Sobie, Randall J; Söldner-Rembold, S; Sproston, M; Stahl, A; Stephens, K; Steuerer, J; Stoll, K; Strom, D; Ströhmer, R; Tafirout, R; Talbot, S D; Tanaka, S; Taras, P; Tarem, S; Teuscher, R; Thiergen, M; Thomson, M A; Von Törne, E; Torrence, E; Towers, S; Trigger, I; Trócsányi, Z L; Tsur, E; Turcot, A S; Turner-Watson, M F; Van Kooten, R; Vannerem, P; Verzocchi, M; Vikas, P; Voss, H; Wäckerle, F; Wagner, A; Ward, C P; Ward, D R; Watkins, P M; Watson, A T; Watson, N K; Wells, P S; Wermes, N; White, J S; Wilson, G W; Wilson, J A; Wyatt, T R; Yamashita, S; Yekutieli, G; Zacek, V; Zer-Zion, D

    1999-01-01

    The spectral functions of the vector current and the axial-vector current have been measured in hadronic tau decays using the OPAL detector at LEP. Within the framework of the Operator Product Expansion a simultaneous determination of the strong coupling constant alpha_s, the non-perturbative operators of dimension 6 and 8 and of the gluon condensate has been performed. Different perturbative descriptions have been compared to the data. The Contour Improved Fixed Order Perturbation Theory gives alpha_s(mtau**2) = 0.348 +- 0.009 +- 0.019 at the tau-mass scale and alpha_s(mz**2) = 0.1219 +- 0.0010 +- 0.0017 at the Z-mass scale. The values obtained for alpha_s(mz**2) using Fixed Order Perturbation Theory or Renormalon Chain Resummation are 2.3% and 4.1% smaller, respectively. The running of the strong coupling between s_0 ~1.3 GeV**2 and s_0 = mtau**2 has been tested from direct fits to the integrated differential hadronic decay rate R_tau. A test of the saturation of QCD sum rules at the tau-mass scale has been...

  13. Influence of ligand-bridged substitution on the exchange coupling constant of chromium-wheels host complexes: a density functional theory study

    Science.gov (United States)

    Sadeghi Googheri, Motahare; Abolhassani, Mohammad Reza; Mirzaei, Mahmoud

    2018-05-01

    Designing and introducing novel wheel-shaped supramolecular as host complexes with new magnetic properties is the theme of the day. So in this study, new eight binuclear chromium (III) complexes, as models of real chromium-wheel host complexes, were designed based on changing of bridged-ligands and exchange coupling constants (J) of them were calculated using the broken symmetry density functional theory approach. Substitution of fluorine ligand in fluoro-bridged model [Cr2F(tBuCO2)2(H2O)2(OH)4]-1 by halogen anions (Cl-, Br- and I- ) decreased the antiferromagnetic exchange coupling between Cr(III) centres such that by going from F- to I- the J values became more positive. In the case of hydroxo-bridged model [Cr2OH(tBuCO2)2(H2O)2(OH)4]-1, replacement of hydroxyl by methoxy anion (OMe-) strengthened the antiferromagnetic property of the complex but substitution by sulfanide (SH-) and amide (NH2-) anions weakened it and changed the nature of complexes to ferromagnetic. Because of their different magnetic properties, these new investigated complexes can be suggested as interesting synthetic targets. Also, the J value changes due to ligand substitution were evaluated and it was found that the Cr-X bond strength and partial charges of involved atoms were the most effective factors on it.

  14. The effect of electron range on electron beam induced current collection and a simple method to extract an electron range for any generation function

    International Nuclear Information System (INIS)

    Lahreche, A.; Beggah, Y.; Corkish, R.

    2011-01-01

    The effect of electron range on electron beam induced current (EBIC) is demonstrated and the problem of the choice of the optimal electron ranges to use with simple uniform and point generation function models is resolved by proposing a method to extract an electron range-energy relationship (ERER). The results show that the use of these extracted electron ranges remove the previous disagreement between the EBIC curves computed with simple forms of generation model and those based on a more realistic generation model. The impact of these extracted electron ranges on the extraction of diffusion length, surface recombination velocity and EBIC contrast of defects is discussed. It is also demonstrated that, for the case of uniform generation, the computed EBIC current is independent of the assumed shape of the generation volume. -- Highlights: → Effect of electron ranges on modeling electron beam induced current is shown. → A method to extract an electron range for simple form of generation is proposed. → For uniform generation the EBIC current is independent of the choice of it shape. → Uses of the extracted electron ranges remove some existing literature ambiguity.

  15. Design of Functional Polyesters for Electronic and Biological Applications

    OpenAIRE

    Nelson, Ashley Marie

    2015-01-01

    Melt polymerization and novel monomers enabled the synthesis of polyesters for electronic and biological applications. Inspiration from nature and a passion for environmental preservation instigated an emphasis on the incorporation of renewable resources into polymeric materials. Critical analysis of current research surrounding bisphenol-A replacements and ioncontaining segmented polyurethanes aided in identifying benchmark polymers, including limitations, challenges, and future needs. Struc...

  16. Current functional theory for multi-electron configuration

    DEFF Research Database (Denmark)

    Bang, Jens N.; Bohr, Henrik

    2010-01-01

    of the method to ZnO and H2O to calculate the occupation probabilities of the orbitals lead to the results that compare favorably with those obtained from DFT. Furthermore, evolution equations for electrons in both atoms and molecules can be derived. Applications to specific examples of small molecules (being...

  17. Electron localization functions and local measures of the covariance ∑

    Indian Academy of Sciences (India)

    Unknown

    rectly from the correlated electron density, without recourse to the Kohn-Sham orbitals,33–35 and in §2.5 we discuss this approach and offer a small refine- ment. Throughout these sections, we shall use the neon atom as a representative example. In §2.6, we extend our analysis to the argon, krypton, and xenon atoms.

  18. Density functional theory study of structure, electronic and magnetic ...

    Indian Academy of Sciences (India)

    ABHIJIT DUTTA

    2018-01-30

    Jan 30, 2018 ... magnetic properties of non-metal (Group 13) doped stable. Rhn(n = 2−8) ... Deformed electron density was found to be higher in the case of Rh5B, Rh4Al, Rh7Al and ...... systems: Modeling of surface alloys and alloy surfaces.

  19. Modulation transfer function and detective quantum efficiency of electron bombarded charge coupled device detector for low energy electrons

    International Nuclear Information System (INIS)

    Horacek, Miroslav

    2005-01-01

    The use of a thinned back-side illuminated charge coupled device chip as two-dimensional sensor working in direct electron bombarded mode at optimum energy of the incident signal electrons is demonstrated and the measurements of the modulation transfer function (MTF) and detective quantum efficiency (DQE) are described. The MTF was measured for energy of electrons 4 keV using an edge projection method and a stripe projection method. The decrease of the MTF for a maximum spatial frequency of 20.8 cycles/mm, corresponding to the pixel size 24x24 μm, is 0.75≅-2.5 dB, and it is approximately the same for both horizontal and vertical directions. DQE was measured using an empty image and the mixing factor method. Empty images were acquired for energies of electrons from 2 to 5 keV and for various doses, ranging from nearly dark image to a nearly saturated one. DQE increases with increasing energy of bombarded electrons and reaches 0.92 for electron energy of 5 keV. For this energy the detector will be used for the angle- and energy-selective detection of signal electrons in the scanning low energy electron microscope

  20. T1 relaxation time constants, influence of oxygen, and the oxygen transfer function of the human lung at 1.5 T—A meta-analysis

    Energy Technology Data Exchange (ETDEWEB)

    Dietrich, Olaf, E-mail: od@dtrx.net [Josef Lissner Laboratory for Biomedical Imaging, Institute for Clinical Radiology, Ludwig-Maximilians-University Hospital Munich, Munich (Germany); Gaass, Thomas [Josef Lissner Laboratory for Biomedical Imaging, Institute for Clinical Radiology, Ludwig-Maximilians-University Hospital Munich, Munich (Germany); Comprehensive Pneumology Center, German Center for Lung Research, Munich (Germany); Reiser, Maximilian F. [Josef Lissner Laboratory for Biomedical Imaging, Institute for Clinical Radiology, Ludwig-Maximilians-University Hospital Munich, Munich (Germany)

    2017-01-15

    Purpose: To pool and summarize published data from magnetic resonance longitudinal relaxation measurements of the human lung at 1.5 T to provide a reliable basis of T{sub 1} relaxation time constants of healthy lung tissue both under respiration of room air and of pure oxygen. In particular, the oxygen-induced shortening of T{sub 1} was evaluated. Materials and methods: The PubMed database was comprehensively searched up to June 2016 for original publications in English containing quantitative T{sub 1} data (at least mean values and standard deviations) of the lung parenchyma of healthy subjects (minimum subject number: 3) at 1.5 T. From all included publications, T{sub 1} values of the lung of healthy subjects were extracted (inhaling room air and, if available, inhaling pure oxygen). Weighted mean values and standard deviations of all extracted data and the oxygen transfer function (OTF) were calculated. Results: 22 publications were included with a total number of 188 examined healthy subjects. 103 of these subjects (from 13 studies) were examined while breathing pure oxygen and room air; 85 subjects were examined only under room-air conditions. The weighted mean value (weighted sample standard deviation) of the room-air T{sub 1} values over all 22 studies was 1196 ms (152 ms). Based on studies with room-air and oxygen results, the mean T{sub 1} value at room-air conditions was 1172 ms (161 ms); breathing pure oxygen, the mean T{sub 1} value was reduced to 1054 ms (138 ms). This corresponds to a mean T{sub 1} reduction by 118 ms (35 ms) or 10.0 % (2.3 %) and to a mean OTF value of 1.22 (0.32) × 10{sup −3} s{sup −1}/(%O{sub 2}). Conclusion: This meta-analysis with data from 188 subjects indicates that the average T{sub 1} relaxation time constant of healthy lung tissue at 1.5 T is distributed around 1200 ms with a standard deviation of about 150 ms; breathing pure oxygen reduces this value significantly by 10 % to about 1050 ms.

  1. Electron energy distributions and electron impact source functions in Ar/N{sub 2} inductively coupled plasmas using pulsed power

    Energy Technology Data Exchange (ETDEWEB)

    Logue, Michael D., E-mail: mdlogue@umich.edu; Kushner, Mark J., E-mail: mjkush@umich.edu [Department of Electrical Engineering and Computer Science, University of Michigan, 1301 Beal Ave., Ann Arbor, Michigan 48109-2122 (United States)

    2015-01-28

    In plasma materials processing, such as plasma etching, control of the time-averaged electron energy distributions (EEDs) in the plasma allows for control of the time-averaged electron impact source functions of reactive species in the plasma and their fluxes to surfaces. One potential method for refining the control of EEDs is through the use of pulsed power. Inductively coupled plasmas (ICPs) are attractive for using pulsed power in this manner because the EEDs are dominantly controlled by the ICP power as opposed to the bias power applied to the substrate. In this paper, we discuss results from a computational investigation of EEDs and electron impact source functions in low pressure (5–50 mTorr) ICPs sustained in Ar/N{sub 2} for various duty cycles. We find there is an ability to control EEDs, and thus source functions, by pulsing the ICP power, with the greatest variability of the EEDs located within the skin depth of the electromagnetic field. The transit time of hot electrons produced in the skin depth at the onset of pulse power produces a delay in the response of the EEDs as a function of distance from the coils. The choice of ICP pressure has a large impact on the dynamics of the EEDs, whereas duty cycle has a small influence on time-averaged EEDs and source functions.

  2. Off-center displacements of Ti ions in oxide ferroelectrics and a gigantic photo-induced dielectric constant of quantum paraelectric perovskite oxides in the electron-lattice theory

    International Nuclear Information System (INIS)

    Konsin, P; Sorkin, B

    2005-01-01

    In this work we investigate the coupling of the F 1u vibrations with the actual electronic states of BO 6 n- cluster in ABO 3 ferrorelectric-oxides. This coupling leads to the dynamical covalency hybridization of B(Ti,Ta,Nb) and oxygen electronic states. It is shown that at fulfilment of definite criteria the free energy at T = 0, the adiabatic potential of BO 6 n- cluster have the following configurations: (1) one maximum at x 0 = y 0 = z 0 = 0 (ferroelectric instability); (2) eight minima in the points vertical bar x 0 vertical bar = vertical bar y 0 vertical bar = vertical bar z 0 vertical bar = y 0 ; (3) twelve saddle points at vertical bar p vertical bar = vertical bar q vertical bar ≠ 0, r = 0 (p, q, r = x, y, z) with a maximum in the r cross-section and minima along p and q. We show that the photo-induced changes of local ferroelectric distortions can take place. A gigantic enhancement of the dielectric constant by UV-light illumination is calculated in the electron-lattice theory in quantum paraelectrics of perovskite oxides, such as SrTiO 3 and KTaO 3 , under a weak DC electric field. The temperature dependence of the gigantic real part of the dielectric constant ε UVDC of SrTi 16 O 3 under both UV-light and DC electric fields is calculated in satisfactory agreement with the experiment

  3. Nonequilibrium statistical Zubarev's operator and Green's functions for an inhomogeneous electron gas

    Directory of Open Access Journals (Sweden)

    P.Kostrobii

    2006-01-01

    Full Text Available Nonequilibrium properties of an inhomogeneous electron gas are studied using the method of the nonequilibrium statistical operator by D.N. Zubarev. Generalized transport equations for the mean values of inhomogeneous operators of the electron number density, momentum density, and total energy density for weakly and strongly nonequilibrium states are obtained. We derive a chain of equations for the Green's functions, which connects commutative time-dependent Green's functions "density-density", "momentum-momentum", "enthalpy-enthalpy" with reduced Green's functions of the generalized transport coefficients and with Green's functions for higher order memory kernels in the case of a weakly nonequilibrium spatially inhomogeneous electron gas.

  4. Using the electron localization function to correct for confinement physics in semi-local density functional theory

    International Nuclear Information System (INIS)

    Hao, Feng; Mattsson, Ann E.; Armiento, Rickard

    2014-01-01

    We have previously proposed that further improved functionals for density functional theory can be constructed based on the Armiento-Mattsson subsystem functional scheme if, in addition to the uniform electron gas and surface models used in the Armiento-Mattsson 2005 functional, a model for the strongly confined electron gas is also added. However, of central importance for this scheme is an index that identifies regions in space where the correction provided by the confined electron gas should be applied. The electron localization function (ELF) is a well-known indicator of strongly localized electrons. We use a model of a confined electron gas based on the harmonic oscillator to show that regions with high ELF directly coincide with regions where common exchange energy functionals have large errors. This suggests that the harmonic oscillator model together with an index based on the ELF provides the crucial ingredients for future improved semi-local functionals. For a practical illustration of how the proposed scheme is intended to work for a physical system we discuss monoclinic cupric oxide, CuO. A thorough discussion of this system leads us to promote the cell geometry of CuO as a useful benchmark for future semi-local functionals. Very high ELF values are found in a shell around the O ions, and take its maximum value along the Cu–O directions. An estimate of the exchange functional error from the effect of electron confinement in these regions suggests a magnitude and sign that could account for the error in cell geometry

  5. Electronic and optical properties of Y-doped Si{sub 3}N{sub 4} by density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Zhifeng [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Chen, Fei, E-mail: chenfei027@gmail.com [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Key Laboratory of Advanced Technology for Specially Functional Materials, Ministry of Education, Wuhan University of Technology, Wuhan 430070 (China); Su, Rui; Wang, Zhihao; Li, Junyang; Shen, Qiang [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Zhang, Lianmeng [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Key Laboratory of Advanced Technology for Specially Functional Materials, Ministry of Education, Wuhan University of Technology, Wuhan 430070 (China)

    2015-07-15

    Highlights: • Y-doped α-Si{sub 3}N{sub 4} and β-Si{sub 3}N{sub 4} are systematically investigated by DFT. • Impacts of local structure and bond character on electronic property are studied. • Static dielectric constants and optical absorption properties are investigated. - Abstract: Geometry structures, formation energies, electronic and optical properties of Y-doped α-Si{sub 3}N{sub 4} and β-Si{sub 3}N{sub 4} are investigated based on the density functional theory (DFT). The low values of formation energies indicate both Y-doped Si{sub 3}N{sub 4} models can be easily synthesized. Besides, the negative formation energies of α-Y{sub i}-Si{sub 3}N{sub 4} demonstrate that interstitial Y-doped α-Si{sub 3}N{sub 4} has an excellent stability. The energies of impurity levels are different resulting from the different chemical environment around Y atoms. The impurity levels localized in the band gap reduces the maximum energy gaps, which enhances the optical properties of Si{sub 3}N{sub 4}. The static dielectric constants become larger and the optical absorption spectra show the red-shift phenomena for all Y-doped Si{sub 3}N{sub 4} models.

  6. Variations in erosive wear of metallic materials with temperature via the electron work function

    International Nuclear Information System (INIS)

    Huang, Xiaochen; Yu, Bin; Yan, X.G.; Li, D.Y.

    2016-01-01

    Mechanical properties of metals are intrinsically determined by their electron behavior, which is largely reflected by the electron work function (EWF or φ). Since the work function varies with temperature, the dependence of material properties on temperature could be predicted via variations in work function with temperature. Combining a hardness – φ relationship and the dependence of work function on temperature, a temperature-dependent model for predicting solid-particle erosion is proposed. Erosive wear losses of copper, nickel, and carbon steel as sample materials were measured at different temperatures. Results of the tests are consistent with the theoretical prediction. This study demonstrates a promising parameter, electron work function, for looking into fundamental aspects of wear phenomena, which would also help develop alternative methodologies for material design. - Highlights: • Metallic materials' wear resistance is influenced by temperature. • Electron work function (EWF) intrinsically determines materials' wear resistance. • An EWF-based temperature-dependent solid-particle erosion model is proposed.

  7. Building sustainable multi-functional prospective electronic clinical data systems.

    Science.gov (United States)

    Randhawa, Gurvaneet S; Slutsky, Jean R

    2012-07-01

    A better alignment in the goals of the biomedical research enterprise and the health care delivery system can help fill the large gaps in our knowledge of the impact of clinical interventions on patient outcomes in the real world. There are several initiatives underway to align the research priorities of patients, providers, researchers, and policy makers. These include Agency for Healthcare Research and Quality (AHRQ)-supported projects to build flexible prospective clinical electronic data infrastructure that meet the needs of these diverse users. AHRQ has previously supported the creation of 2 distributed research networks as a new approach to conduct comparative effectiveness research (CER) while protecting a patient's confidential information and the proprietary needs of a clinical organization. It has applied its experience in building these networks in directing the American Recovery and Reinvestment Act funds for CER to support new clinical electronic infrastructure projects that can be used for several purposes including CER, quality improvement, clinical decision support, and disease surveillance. In addition, AHRQ has funded a new Electronic Data Methods forum to advance the methods in clinical informatics, research analytics, and governance by actively engaging investigators from the American Recovery and Reinvestment Act-funded projects and external stakeholders.

  8. Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

    Science.gov (United States)

    Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

    2018-04-05

    The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

  9. A calorimetric measurement of the strong coupling constant in electron-positron annihilation at a center-of-mass energy of 91.6 GeV

    International Nuclear Information System (INIS)

    Martirena, S.G.

    1994-04-01

    In this work, a measurement of the strong coupling constant α s in e + e - annihilation at a center-of-mass energy of 91.6 GeV is presented. The measurement was performed with the SLD at the Stanford Linear Collider facility located at the Stanford Linear Accelerator Center in California. The procedure used consisted of measuring the rate of hard gluon radiation from the primary quarks in a sample of 9,878 hadronic events. After defining the asymptotic manifestation of partons as 'jets', various phenomenological models were used to correct for the hadronization process. A value for the QCD scale parameter Λ bar MS , defined in the bar MS renormalization convention with 5 active quark flavors, was then obtained by a direct fit to O(α s 2 ) calculations. The value of α s obtained was α s (M z0 ) = 0.122 ± 0.004 -0.007 +0.008 where the uncertainties are experimental (combined statistical and systematic) and theoretical (systematic) respectively. Equivalently, Λ bar MS = 0.28 -0.10 +0.16 GeV where the experimental and theoretical uncertainties have been combined

  10. Functional zinc oxide nanostructures for electronic and energy applications

    Science.gov (United States)

    Prasad, Abhishek

    ZnO has proven to be a multifunctional material with important nanotechnological applications. ZnO nanostructures can be grown in various forms such as nanowires, nanorods, nanobelts, nanocombs etc. In this work, ZnO nanostructures are grown in a double quartz tube configuration thermal Chemical Vapor Deposition (CVD) system. We focus on functionalized ZnO Nanostructures by controlling their structures and tuning their properties for various applications. The following topics have been investigated: (1) We have fabricated various ZnO nanostructures using a thermal CVD technique. The growth parameters were optimized and studied for different nanostructures. (2) We have studied the application of ZnO nanowires (ZnONWs) for field effect transistors (FETs). Unintentional n-type conductivity was observed in our FETs based on as-grown ZnO NWs. We have then shown for the first time that controlled incorporation of hydrogen into ZnO NWs can introduce p-type characters to the nanowires. We further found that the n-type behaviors remained, leading to the ambipolar behaviors of hydrogen incorporated ZnO NWs. Importantly, the detected p- and n- type behaviors are stable for longer than two years when devices were kept in ambient conditions. All these can be explained by an ab initio model of Zn vacancy-Hydrogen complexes, which can serve as the donor, acceptors, or green photoluminescence quencher, depend on the number of hydrogen atoms involved. (3) Next ZnONWs were tested for electron field emission. We focus on reducing the threshold field (Eth) of field emission from non-aligned ZnO NWs. As encouraged by our results on enhancing the conductivity of ZnO NWs by hydrogen annealing described in Chapter 3, we have studied the effect of hydrogen annealing for improving field emission behavior of our ZnO NWs. We found that optimally annealed ZnO NWs offered much lower threshold electric field and improved emission stability. We also studied field emission from ZnO NWs at moderate

  11. First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh

    Energy Technology Data Exchange (ETDEWEB)

    Wu Yurong [College of Electromechanical Engineering, Hunan University of Science and Technology, Xiantang 411201 (China); Hu Wangyu [Department of Applied Physics, Hunan University, Changsha 410082 (China)], E-mail: wangyuhu2001cn@yahoo.com.cn; Han Shaochang [Department of Applied Physics, Hunan University, Changsha 410082 (China)

    2008-10-01

    First-principles calculations have been used to study the elastic and electronic properties of ductility rare-earth alloy YM (M=Ag, Cu, Rh) systems. The ductility mechanism for these alloys is studied from microscopic aspect, via electronic density of states (DOS). The Fermi energy lies near a local minimum, and the hybridization is stronger than that of the common NiAl alloy, demonstrating that the ductility of these alloys is much better than that of NiAl alloy. Elastic modulus, namely, shear modulus C'=(C{sub 11}-C{sub 12})/2, bulk modulus B and C{sub 44} are calculated by volume-conserving orthorhombic, hydrostatic pressure and tri-axial shear strain, respectively. Moreover, lattice parameters, antiphase boundary (APB) energies and unstable stacking fault energies of these alloys are also studied. The APB energies are greater than the unstable stacking fault energies for these alloy systems, and this is a characteristic of the ductility rare-earth alloy. The APB energies of YRh are the highest ones in these three YM alloys, which make dislocation dissociation difficult. The DOS and APB energy results show that the ductility of YRh may be worst in these three YM systems.

  12. First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh

    International Nuclear Information System (INIS)

    Wu Yurong; Hu Wangyu; Han Shaochang

    2008-01-01

    First-principles calculations have been used to study the elastic and electronic properties of ductility rare-earth alloy YM (M=Ag, Cu, Rh) systems. The ductility mechanism for these alloys is studied from microscopic aspect, via electronic density of states (DOS). The Fermi energy lies near a local minimum, and the hybridization is stronger than that of the common NiAl alloy, demonstrating that the ductility of these alloys is much better than that of NiAl alloy. Elastic modulus, namely, shear modulus C'=(C 11 -C 12 )/2, bulk modulus B and C 44 are calculated by volume-conserving orthorhombic, hydrostatic pressure and tri-axial shear strain, respectively. Moreover, lattice parameters, antiphase boundary (APB) energies and unstable stacking fault energies of these alloys are also studied. The APB energies are greater than the unstable stacking fault energies for these alloy systems, and this is a characteristic of the ductility rare-earth alloy. The APB energies of YRh are the highest ones in these three YM alloys, which make dislocation dissociation difficult. The DOS and APB energy results show that the ductility of YRh may be worst in these three YM systems

  13. Density-functional method for nonequilibrium electron transport

    DEFF Research Database (Denmark)

    Brandbyge, Mads; Mozos, J.L.; Ordejon, P.

    2002-01-01

    the contact and the electrodes on the same footing. The effect of the finite bias (including self-consistency and the solution of the electrostatic problem) is taken into account using nonequilibrium Green's functions. We relate the nonequilibrium Green's function expressions to the more transparent scheme...... wires connected to aluminum electrodes with extended or finite cross section, (ii) single atom gold wires, and finally (iii) large carbon nanotube systems with point defects....

  14. FORMATION CONSTANTS AND THERMODYNAMIC ...

    African Journals Online (AJOL)

    KEY WORDS: Metal complexes, Schiff base ligand, Formation constant, DFT calculation ... best values for the formation constants of the proposed equilibrium model by .... to its positive charge distribution and the ligand deformation geometry.

  15. Electron-photon shower distribution function tables for lead, copper and air absorbers

    CERN Document Server

    Messel, H

    2013-01-01

    Electron-Photon Shower Distribution Function: Tables for Lead, Copper and Air Absorbers presents numerical results of the electron-photon shower distribution function for lead, copper, and air absorbers. Electron or photon interactions, including Compton scattering, elastic Coulomb scattering, and the photo-electric effect, are taken into account in the calculations. This book consists of four chapters and begins with a review of both theoretical and experimental work aimed at deducing the characteristics of the cascade produced from the propagation of high energy electrons and photons through

  16. Ion exchange equilibrium constants

    CERN Document Server

    Marcus, Y

    2013-01-01

    Ion Exchange Equilibrium Constants focuses on the test-compilation of equilibrium constants for ion exchange reactions. The book first underscores the scope of the compilation, equilibrium constants, symbols used, and arrangement of the table. The manuscript then presents the table of equilibrium constants, including polystyrene sulfonate cation exchanger, polyacrylate cation exchanger, polymethacrylate cation exchanger, polysterene phosphate cation exchanger, and zirconium phosphate cation exchanger. The text highlights zirconium oxide anion exchanger, zeolite type 13Y cation exchanger, and

  17. Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations

    Science.gov (United States)

    Gupta, M.; Singh, D. J.; Gupta, R.

    2005-03-01

    The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.

  18. Electronic Biosensing with Functionalized rGO FETs

    Directory of Open Access Journals (Sweden)

    Ciril Reiner-Rozman

    2016-04-01

    Full Text Available In the following we give a short summary of examples for biosensor concepts in areas in which reduced graphene oxide-based electronic devices can be developed into new classes of biosensors, which are highly sensitive, label-free, disposable and cheap, with electronic signals that are easy to analyze and interpret, suitable for multiplexed operation and for remote control, compatible with NFC technology, etc., and in many cases a clear and promising alternative to optical sensors. The presented areas concern sensing challenges in medical diagnostics with an example for detecting general antibody-antigen interactions, for the monitoring of toxins and pathogens in food and feed stuff, exemplified by the detection of aflatoxins, and the area of smell sensors, which are certainly the most exciting development as there are very few existing examples in which the typically small and hydrophobic odorant molecules can be detected by other means. The example given here concerns the recording of a honey flavor (and a cancer marker for neuroblastoma, homovanillic acid, by the odorant binding protein OBP 14 from the honey bee, immobilized on the reduced graphene oxide gate of an FET sensor.

  19. Nonequilibrium Green function techniques applied to hot electron quantum transport

    International Nuclear Information System (INIS)

    Jauho, A.P.

    1989-01-01

    During the last few years considerable effort has been devoted to deriving quantum transport equations for semiconductors under extreme conditions (high electric fields, spatial quantization in one or two directions). Here we review the results obtained with nonequilibrium Green function techniques as formulated by Baym and Kadanoff, or by Keldysh. In particular, the following topics will be discussed: (i) Systematic approaches to reduce the transport equation governing the correlation function to a transport equation for the Wigner function; (ii) Approximations reducing the nonmarkovian quantum transport equation to a numerically tractable form, and results for model semiconductors; (iii) Recent progress in extending the formalism to inhomogeneous systems; and (iv) Nonequilibrium screening. In all sections we try to direct the reader's attention to points where the present understanding is (at best) incomplete, and indicate possible lines for future work. (orig.)

  20. Determination of many-electron basis functions for a quantum Hall ground state using Schur polynomials

    Science.gov (United States)

    Mandal, Sudhansu S.; Mukherjee, Sutirtha; Ray, Koushik

    2018-03-01

    A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis functions. Given only the flux and the number of electrons describing an incompressible state, we use the combinatorics of partitioning the flux among the electrons to derive the basis wave-functions as linear combinations of Schur polynomials. The procedure ensures that the basis wave-functions form representations of the angular momentum algebra. We exemplify the method by deriving the basis functions for the 5/2 quantum Hall state with a few particles. We find that one of the basis functions is precisely the Moore-Read Pfaffian wave function.

  1. A parity function for studying the molecular electronic structure

    DEFF Research Database (Denmark)

    Schmider, Hartmut

    1996-01-01

    Sections through the molecular Wigner function with zero momentum variable are shown to provide important information about the off-diagonal regions of the spinless one-particle reduced density matrix. Since these regions are characteristic for the bonding situation in molecules, the sections...... are qualitatively even more affected by the presence of chemical bonds than a complementary projection, the reciprocal form factor. In this paper we discuss, on the grounds of a variety of examples, how this rather simple function may aid the understanding of the chemical bond on a one-particle level. (C) 1996...

  2. Density functional study of electronic structure, elastic and optical properties of MNH2 (M=Li, Na, K, Rb)

    International Nuclear Information System (INIS)

    Babu, K Ramesh; Vaitheeswaran, G

    2014-01-01

    We report a systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH 2 , NaNH 2 , KNH 2 , and RbNH 2 . The ground state structural properties are calculated by using standard density functional theory, and also dispersion corrected density functional theory. We find that van der Waals interactions are dominant in LiNH 2 whereas they are relatively weak in other alkali metal amides. The calculated elastic constants show that all the compounds are mechanically stable and LiNH 2 is found to be a stiffer material among the alkali metal amides. The melting temperatures are calculated and follow the order RbNH 2 2 2 2 . The electronic band structure is calculated by using the Tran–Blaha modified Becke–Johnson potential and found that all the compounds are insulators, with a considerable band gap. The [NH 2 ] − derived states completely dominate in the entire valence band region while the metal atom states occupy the conduction band. The calculated band structure is used to analyze the different interband optical transitions occurring between valence and conduction bands. Our calculations show that these materials have considerable optical anisotropy. (paper)

  3. Heme isomers substantially affect heme's electronic structure and function

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2017-01-01

    Inspection of heme protein structures in the protein data bank reveals four isomers of heme characterized by different relative orientations of the vinyl side chains; remarkably, all these have been reported in multiple protein structures. Density functional theory computations explain this as du...

  4. Basic concepts of Density Functional Theory: Electronic structure calculation

    International Nuclear Information System (INIS)

    Sharma, B. Indrajit

    2016-01-01

    We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)

  5. Electron transfer flavoprotein deficiency: Functional and molecular aspects

    DEFF Research Database (Denmark)

    Schiff, M; Froissart, R; Olsen, Rikke Katrine Jentoft

    2006-01-01

    Multiple acyl-CoA dehydrogenase deficiency (MADD) is a recessively inherited metabolic disorder that can be due to a deficiency of electron transfer flavoprotein (ETF) or its dehydrogenase (ETF-ubiquinone oxidoreductase). ETF is a mitochondrial matrix protein consisting of alpha- (30kDa) and beta......- (28kDa) subunits encoded by the ETFA and ETFB genes, respectively. In the present study, we have analysed tissue samples from 16 unrelated patients with ETF deficiency, and we report the results of ETF activity, Western blot analysis and mutation analysis. The ETF assay provides a reliable diagnostic...... tool to confirm ETF deficiency in patients suspected to suffer from MADD. Activity ranged from less than 1 to 16% of controls with the most severely affected patients disclosing the lowest activity values. The majority of patients had mutations in the ETFA gene while only two of them harboured...

  6. Electronic energy distribution function at high electron swarm energies in neon

    International Nuclear Information System (INIS)

    Brown, K.L.; Fletcher, J.

    1995-01-01

    Electron swarms moving through a gas under the influence of an applied electric field have been extensively investigated. Swarms at high energies, as measured by the ratio of the applied field to the gas number density, E/N, which are predominant in many applications have, in general, been neglected. Discharges at E/N in the range 300 0 < 133 Pa using a differentially pumped vacuum system in which the swarm electrons are extracted from the discharge and energy analysed in both a parallel plate retarded potential analyser and a cylindrical electrostatic analyser. Both pre-breakdown and post-breakdown discharges have been studied. Initial results indicate that as the discharge traverses breakdown no sudden change in the nature of the discharge occurs and that the discharge can be described by both a Monte Carlo simulation and by a Boltzmann treatment given by Phelps et al. (1987). 18 refs., 8 figs

  7. Giant titanium electron wave function in gallium oxide: A potential electron-nuclear spin system for quantum information processing

    Science.gov (United States)

    Mentink-Vigier, Frédéric; Binet, Laurent; Vignoles, Gerard; Gourier, Didier; Vezin, Hervé

    2010-11-01

    The hyperfine interactions of the unpaired electron with eight surrounding G69a and G71a nuclei in Ti-doped β-Ga2O3 were analyzed by electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) spectroscopies. They are dominated by strong isotropic hyperfine couplings due to a direct Fermi contact interaction with Ga nuclei in octahedral sites of rutile-type chains oriented along b axis, revealing a large anisotropic spatial extension of the electron wave function. Titanium in β-Ga2O3 is thus best described as a diffuse (Ti4+-e-) pair rather than as a localized Ti3+ . Both electron and G69a nuclear spin Rabi oscillations could be observed by pulsed EPR and pulsed ENDOR, respectively. The electron spin decoherence time is about 1μs (at 4 K) and an upper bound of 520μs (at 8 K) is estimated for the nuclear decoherence time. Thus, β-Ga2O3:Ti appears to be a potential spin-bus system for quantum information processing with a large nuclear spin quantum register.

  8. The energy distribution function of excess electrons trapped in the pulse irradiated low density polyethylene (LDPE)

    International Nuclear Information System (INIS)

    Wysocki, S.; Mazurek, L.; Karolczak, S.; Kroh, J.

    1995-01-01

    Distribution function D (E) of electrons trapped in irradiated LDPE was calculated on the basis of time resolved absorption spectra recorded at temperatures of 20-250 K. Variation of absorption spectra with time and temperature were observed and discussed in terms of simultaneous decay and relocation of electrons from shallow to deeper traps. Results obtained imply domination of trap limited transport for shallowly trapped electrons. For deeper traps, hopping mechanism is prevailing. (author)

  9. Escaping Electrons from Intense Laser-Solid Interactions as a Function of Laser Spot Size

    Directory of Open Access Journals (Sweden)

    Rusby Dean

    2018-01-01

    Full Text Available The interaction of a high-intensity laser with a solid target produces an energetic distribution of electrons that pass into the target. These electrons reach the rear surface of the target creating strong electric potentials that act to restrict the further escape of additional electrons. The measurement of the angle, flux and spectra of the electrons that do escape gives insights to the initial interaction. Here, the escaping electrons have been measured using a differentially filtered image plate stack, from interactions with intensities from mid 1020-1017 W/cm2, where the intensity has been reduced by defocussing to increase the size of the focal spot. An increase in electron flux is initially observed as the intensity is reduced from 4x1020 to 6x1018 W/cm2. The temperature of the electron distribution is also measured and found to be relatively constant. 2D particle-in-cell modelling is used to demonstrate the importance of pre-plasma conditions in understanding these observations.

  10. Anisotropy of electron work function and reticular compacting of friable faces of metallic crystals

    International Nuclear Information System (INIS)

    Vladimirov, A.F.

    1999-01-01

    The review and statistical estimate of experimental data on work functions for BCC-, FCC- and HCP - metals (W, Mo, Ta, Nb, Cr, V, Ni, Y) as well as the earlier developed quantum-mechanical statistical model of double electrical layer formation at metal surface and the calculation of an electron work function dipole constituent serve as a basis for the development of a semi-empirical theory of electron work function anisotropy. A coefficient of reticular compacting of friable crystal faces is introduced and statistically estimated. A coefficient of crystal emission anisotropy is also introduced and estimated both theoretically and empirically. The theory permits calculating work functions for all crystal faces and a volumetric constituent of the work function from the measured value of electron work function for a single face [ru

  11. The calibration of spectrometers for Auger electron and X-ray photoelectron spectrometers part II - the determination of the electron spectrometer transmission function and the detector sensitivity energy dependencies

    International Nuclear Information System (INIS)

    Smith, G.C.; Seah, M.P.

    1991-01-01

    For the use of published general or theoretical sensitivity factors in quantitative AES and XPS the energy dependence of both the spectrometer transmission function and the detector sensitivity must be known. Here we develop simple procedures which allow these dependencies to be determined experimentally. Detailed measurements for a modified VG Scientific ESCALAB II, the metrology spectrometer, operated in both the constant ΔE/E and constant ΔE modes, are presented and compared with theoretical estimates. It is shown that an exceptionally detailed electron-optical calculation, involving proprietary information, would be required to match the accuracy of the experimental procedures developed. Removal of the spectrometer transmission function and the detector sensitivity terms allows the measured spectrum to be converted to the true electron emission spectrum irrespective of the mode of operation. This provides the first step to the provision of reference samples to calibrate the transmission functions and detector sensitivities of all instruments so that they, in turn, may produce true electron emission spectra. This is vital if (i) all instruments are to give consistent results, (ii) theoretical terms are to be used in quantifying either AES or XPS and (iii) reference data banks are to be established for AES or XPS

  12. Calculation of the Dielectric Constant as a Function of Temperature Close to the Smectic A-Smectic B Transition in B5 Using the Mean Field Model

    Directory of Open Access Journals (Sweden)

    Hamit Yurtseven

    2012-01-01

    Full Text Available The temperature dependence of the static dielectric constant ( is calculated close to the smectic A-smectic B ( transition ( = 71.3°C for the liquid crystal compound B5. By expanding the free energy in terms of the order parameter in the mean field theory, the expression for the dielectric susceptibility (dielectric constant is derived and is fitted to the experimental data for which was obtained at the field strengths of 0 and 67 kV/cm from literature. Coefficients in the free energy expansion are determined from our fit for the transition of B5. Our results show that the observed behaviour of the dielectric constant close to the transition in B5 can be described satisfactorily by our mean field model.

  13. Electron Distribution Functions in the Diffusion Region of Asymmetric Magnetic Reconnection

    Science.gov (United States)

    Bessho, N.; Chen, L.-J.; Hesse, M.

    2016-01-01

    We study electron distribution functions in a diffusion region of antiparallel asymmetric reconnection by means of particle-in-cell simulations and analytical theory. At the electron stagnation point, the electron distribution comprises a crescent-shaped population and a core component. The crescent-shaped distribution is due to electrons coming from the magnetosheath toward the stagnation point and accelerated mainly by electric field normal to the current sheet. Only a part of magnetosheath electrons can reach the stagnation point and form the crescent-shaped distribution that has a boundary of a parabolic curve. The penetration length of magnetosheath electrons into the magnetosphere is derived. We expect that satellite observations can detect crescent-shaped electron distributions during magnetopause reconnection.

  14. An electronic image processing device featuring continuously selectable two-dimensional bipolar filter functions and real-time operation

    International Nuclear Information System (INIS)

    Charleston, B.D.; Beckman, F.H.; Franco, M.J.; Charleston, D.B.

    1981-01-01

    A versatile electronic-analogue image processing system has been developed for use in improving the quality of various types of images with emphasis on those encountered in experimental and diagnostic medicine. The operational principle utilizes spatial filtering which selectively controls the contrast of an image according to the spatial frequency content of relevant and non-relevant features of the image. Noise can be reduced or eliminated by selectively lowering the contrast of information in the high spatial frequency range. Edge sharpness can be enhanced by accentuating the upper midrange spatial frequencies. Both methods of spatial frequency control may be adjusted continuously in the same image to obtain maximum visibility of the features of interest. A precision video camera is used to view medical diagnostic images, either prints, transparencies or CRT displays. The output of the camera provides the analogue input signal for both the electronic processing system and the video display of the unprocessed image. The video signal input to the electronic processing system is processed by a two-dimensional spatial convolution operation. The system employs charged-coupled devices (CCDs), both tapped analogue delay lines (TADs) and serial analogue delay lines (SADs), to store information in the form of analogue potentials which are constantly being updated as new sampled analogue data arrive at the input. This information is convolved with a programmed bipolar radially symmetrical hexagonal function which may be controlled and varied at each radius by the operator in real-time by adjusting a set of front panel controls or by a programmed microprocessor control. Two TV monitors are used, one for processed image display and the other for constant reference to the original image. The working prototype has a full-screen display matrix size of 200 picture elements per horizontal line by 240 lines. The matrix can be expanded vertically and horizontally for the

  15. Electronic structure computation and differential capacitance profile in δ-doped FET as a function of hydrostatic pressure

    Energy Technology Data Exchange (ETDEWEB)

    Carlos-Pinedo, C.; Rodríguez-Vargas, I.; Martínez-Orozco, J. C. [Unidad Académica de Física. Universidad Autónoma de Zacatecas. Calzada Solidaridad Esquina con Paseo la Bufa S/N. C.P. 98060, Zacatecas, Zac. (Mexico)

    2014-05-15

    In this work we present the results obtained from the calculation of the level structure of a n-type delta-doped well Field Effect Transistor when is subjected to hydrostatic pressure. We study the energy level structure as a function of hydrostatic pressure within the range of 0 to 6 kbar for different Schottky barrier height (SBH). We use an analytical expression for the effect of hydrostatic pressure on the SBH and the pressure dependence of the basic parameters of the system as the effective mass m(P) and the dielectric constant ε(P) of GaAs. We found that due to the effects of hydrostatic pressure, in addition to electronic level structure alteration, the profile of the differential capacitance per unit area C{sup −2} is affected.

  16. Electronic structure computation and differential capacitance profile in δ-doped FET as a function of hydrostatic pressure

    International Nuclear Information System (INIS)

    Carlos-Pinedo, C.; Rodríguez-Vargas, I.; Martínez-Orozco, J. C.

    2014-01-01

    In this work we present the results obtained from the calculation of the level structure of a n-type delta-doped well Field Effect Transistor when is subjected to hydrostatic pressure. We study the energy level structure as a function of hydrostatic pressure within the range of 0 to 6 kbar for different Schottky barrier height (SBH). We use an analytical expression for the effect of hydrostatic pressure on the SBH and the pressure dependence of the basic parameters of the system as the effective mass m(P) and the dielectric constant ε(P) of GaAs. We found that due to the effects of hydrostatic pressure, in addition to electronic level structure alteration, the profile of the differential capacitance per unit area C −2 is affected

  17. Physical characterization of functionalized spider silk: electronic and sensing properties

    Directory of Open Access Journals (Sweden)

    Eden Steven, Jin Gyu Park, Anant Paravastu, Elsa Branco Lopes, James S Brooks, Ongi Englander, Theo Siegrist, Papatya Kaner and Rufina G Alamo

    2011-01-01

    Full Text Available This work explores functional, fundamental and applied aspects of naturally harvested spider silk fibers. Natural silk is a protein polymer where different amino acids control the physical properties of fibroin bundles, producing, for example, combinations of β-sheet (crystalline and amorphous (helical structural regions. This complexity presents opportunities for functional modification to obtain new types of material properties. Electrical conductivity is the starting point of this investigation, where the insulating nature of neat silk under ambient conditions is described first. Modification of the conductivity by humidity, exposure to polar solvents, iodine doping, pyrolization and deposition of a thin metallic film are explored next. The conductivity increases exponentially with relative humidity and/or solvent, whereas only an incremental increase occurs after iodine doping. In contrast, iodine doping, optimal at 70 °C, has a strong effect on the morphology of silk bundles (increasing their size, on the process of pyrolization (suppressing mass loss rates and on the resulting carbonized fiber structure (that becomes more robust against bending and strain. The effects of iodine doping and other functional parameters (vacuum and thin film coating motivated an investigation with magic angle spinning nuclear magnetic resonance (MAS-NMR to monitor doping-induced changes in the amino acid-protein backbone signature. MAS-NMR revealed a moderate effect of iodine on the helical and β-sheet structures, and a lesser effect of gold sputtering. The effects of iodine doping were further probed by Fourier transform infrared (FTIR spectroscopy, revealing a partial transformation of β-sheet-to-amorphous constituency. A model is proposed, based on the findings from the MAS-NMR and FTIR, which involves iodine-induced changes in the silk fibroin bundle environment that can account for the altered physical properties. Finally, proof

  18. Physical characterization of functionalized spider silk: electronic and sensing properties

    Energy Technology Data Exchange (ETDEWEB)

    Steven, Eden; Brooks, James S [Department of Physics and National High Magnetic Field Laboratory, Florida State University, 1800 East Paul Dirac, Tallahassee, FL 32310 (United States); Park, Jin Gyu [FAMU-FSU Department of Industrial and Manufacturing Engineering, High-Performance Materials Institute, Florida State University, 2005 Levy Ave., Tallahassee, FL 32310 (United States); Paravastu, Anant; Siegrist, Theo; Kaner, Papatya; Alamo, Rufina G [FAMU-FSU Department of Chemical and Biomedical Engineering and National High Magnetic Field Laboratory, Florida State University, 1800 East Paul Dirac, Tallahassee, FL 32310 (United States); Branco Lopes, Elsa [Departamento de Quimica, Instituto Tecnologico e Nuclear/CFMC-UL, P-2686-953 Sacavem (Portugal); Englander, Ongi, E-mail: esteven@magnet.fsu.edu [FAMU-FSU Department of Mechanical Engineering and National High Magnetic Field Laboratory, Florida State University, 1800 East Paul Dirac, Tallahassee, Florida 32310 (United States)

    2011-10-15

    This work explores functional, fundamental and applied aspects of naturally harvested spider silk fibers. Natural silk is a protein polymer where different amino acids control the physical properties of fibroin bundles, producing, for example, combinations of {beta}-sheet (crystalline) and amorphous (helical) structural regions. This complexity presents opportunities for functional modification to obtain new types of material properties. Electrical conductivity is the starting point of this investigation, where the insulating nature of neat silk under ambient conditions is described first. Modification of the conductivity by humidity, exposure to polar solvents, iodine doping, pyrolization and deposition of a thin metallic film are explored next. The conductivity increases exponentially with relative humidity and/or solvent, whereas only an incremental increase occurs after iodine doping. In contrast, iodine doping, optimal at 70 deg. C, has a strong effect on the morphology of silk bundles (increasing their size), on the process of pyrolization (suppressing mass loss rates) and on the resulting carbonized fiber structure (that becomes more robust against bending and strain). The effects of iodine doping and other functional parameters (vacuum and thin film coating) motivated an investigation with magic angle spinning nuclear magnetic resonance (MAS-NMR) to monitor doping-induced changes in the amino acid-protein backbone signature. MAS-NMR revealed a moderate effect of iodine on the helical and {beta}-sheet structures, and a lesser effect of gold sputtering. The effects of iodine doping were further probed by Fourier transform infrared (FTIR) spectroscopy, revealing a partial transformation of {beta}-sheet-to-amorphous constituency. A model is proposed, based on the findings from the MAS-NMR and FTIR, which involves iodine-induced changes in the silk fibroin bundle environment that can account for the altered physical properties. Finally, proof

  19. Physical characterization of functionalized spider silk: electronic and sensing properties

    International Nuclear Information System (INIS)

    Steven, Eden; Brooks, James S; Park, Jin Gyu; Paravastu, Anant; Siegrist, Theo; Kaner, Papatya; Alamo, Rufina G; Branco Lopes, Elsa; Englander, Ongi

    2011-01-01

    This work explores functional, fundamental and applied aspects of naturally harvested spider silk fibers. Natural silk is a protein polymer where different amino acids control the physical properties of fibroin bundles, producing, for example, combinations of β-sheet (crystalline) and amorphous (helical) structural regions. This complexity presents opportunities for functional modification to obtain new types of material properties. Electrical conductivity is the starting point of this investigation, where the insulating nature of neat silk under ambient conditions is described first. Modification of the conductivity by humidity, exposure to polar solvents, iodine doping, pyrolization and deposition of a thin metallic film are explored next. The conductivity increases exponentially with relative humidity and/or solvent, whereas only an incremental increase occurs after iodine doping. In contrast, iodine doping, optimal at 70 deg. C, has a strong effect on the morphology of silk bundles (increasing their size), on the process of pyrolization (suppressing mass loss rates) and on the resulting carbonized fiber structure (that becomes more robust against bending and strain). The effects of iodine doping and other functional parameters (vacuum and thin film coating) motivated an investigation with magic angle spinning nuclear magnetic resonance (MAS-NMR) to monitor doping-induced changes in the amino acid-protein backbone signature. MAS-NMR revealed a moderate effect of iodine on the helical and β-sheet structures, and a lesser effect of gold sputtering. The effects of iodine doping were further probed by Fourier transform infrared (FTIR) spectroscopy, revealing a partial transformation of β-sheet-to-amorphous constituency. A model is proposed, based on the findings from the MAS-NMR and FTIR, which involves iodine-induced changes in the silk fibroin bundle environment that can account for the altered physical properties. Finally, proof-of-concept applications of

  20. The Structural Characterisation of Risk in the R&D Process of Functional Raw Materials for Electronic Devices

    OpenAIRE

    Chikamori, Yoji; Nasu, Seigo

    2017-01-01

    The electronic materials and electronics device industries remain important to Japan in spite of the general decline of the Japanese electronics industry. There is risk and uncertainty when developing functional materials in the electronics industry. However, studies examining the uncertainty and risk variables in the development of functional materials are scarce. This study examines incremental research and development (R&D) developed for raw functional materials for electronics. Our analys...

  1. Wave function for harmonically confined electrons in time-dependent electric and magnetostatic fields.

    Science.gov (United States)

    Zhu, Hong-Ming; Chen, Jin-Wang; Pan, Xiao-Yin; Sahni, Viraht

    2014-01-14

    We derive via the interaction "representation" the many-body wave function for harmonically confined electrons in the presence of a magnetostatic field and perturbed by a spatially homogeneous time-dependent electric field-the Generalized Kohn Theorem (GKT) wave function. In the absence of the harmonic confinement - the uniform electron gas - the GKT wave function reduces to the Kohn Theorem wave function. Without the magnetostatic field, the GKT wave function is the Harmonic Potential Theorem wave function. We further prove the validity of the connection between the GKT wave function derived and the system in an accelerated frame of reference. Finally, we provide examples of the application of the GKT wave function.

  2. Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function.

    Science.gov (United States)

    Panahi, S F K S; Namiranian, Afshin; Soleimani, Maryam; Jamaati, Maryam

    2018-02-07

    We investigate the electronic transport properties of two types of junction based on single polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAH junctions, a Fano resonance line shape at the Fermi energy in the transport feature can be clearly seen. In hybrid junctions, structural asymmetries enable interactions between the electronic states, leading to observation of interface-based transport. Our findings reveal that the interface of PAH/h-BN strongly affects the transport properties of the structures.

  3. Biofabricated film with enzymatic and redox-capacitor functionalities to harvest and store electrons

    International Nuclear Information System (INIS)

    Liba, Benjamin D; Kim, Eunkyoung; Martin, Alexandra N; Liu Yi; Bentley, William E; Payne, Gregory F

    2013-01-01

    Exciting opportunities in bioelectronics will be facilitated by materials that can bridge the chemical logic of biology and the digital logic of electronics. Here we report the fabrication of a dual functional hydrogel film that can harvest electrons from its chemical environment and store these electrons by switching the film's redox-state. The hydrogel scaffold was formed by the anodic deposition of the aminopolysaccharide chitosan. Electron-harvesting function was conferred by co-depositing the enzyme glucose dehydrogenase (GDH) with chitosan. GDH catalyzes the transfer of electrons from glucose to the soluble redox-shuttle NADP + . Electron-storage function was conferred by the redox-active food phenolic chlorogenic acid (CA) that was enzymatically grafted to the chitosan scaffold using tyrosinase. The grafted CA undergoes redox-cycling reactions with NADPH resulting in the net transfer of electrons to the film where they are stored in the reduced state of CA. The individual and dual functionalities of these films were demonstrated experimentally. There are three general conclusions from this proof-of-concept study. First, enzymatically-grafted catecholic moieties confer redox-capacitor function to the chitosan scaffold. Second, biological materials (i.e. chitosan and CA) and mechanisms (i.e. tyrosinase-mediated grafting) allow the reagentless fabrication of functional films that should be environmentally-friendly, safe and potentially even edible. Finally, the film's ability to mediate the transfer of electrons from a biological metabolite to an electrode suggests an approach to bridge the chemical logic of biology with the digital logic of electronics. (paper)

  4. Functional nanomaterials and devices for electronics, sensors and energy harvesting

    CERN Document Server

    Balestra, Francis; Kilchytska, Valeriya; Flandre, Denis

    2014-01-01

    This book contains reviews of recent experimental and theoretical results related to nanomaterials. It focuses on novel functional materials and nanostructures in combination with silicon on insulator (SOI) devices, as well as on the physics of new devices and sensors, nanostructured materials and nano scaled device characterization. Special attention is paid to fabrication and properties of modern low-power, high-performance, miniaturized, portable sensors in a wide range of applications such as telecommunications, radiation control, biomedical instrumentation and chemical analysis. In this book, new approaches exploiting nanotechnologies (such as UTBB FD SOI, Fin FETs, nanowires, graphene or carbon nanotubes on dielectric) to pave a way between “More Moore” and “More than Moore” are considered, in order to create different kinds of sensors and devices which will consume less electrical power, be more portable and totally compatible with modern microelectronics products.

  5. Functional outcome in subretinal electronic implants depends on foveal eccentricity.

    Science.gov (United States)

    Stingl, Katarina; Bartz-Schmidt, Karl-Ulrich; Gekeler, Florian; Kusnyerik, Akos; Sachs, Helmut; Zrenner, Eberhart

    2013-11-19

    An active microelectronic subretinal implant, developed to replace the photoreceptive function in hereditary degenerations of the outer retina, has been applied in a pilot and clinical study in patients with end-stage retinal degeneration. The study population comprised 20 blind patients, all of whom lost vision as result of a hereditary retinal disease. An active visual implant was placed surgically within the subretinal space of each patient: subfoveal placement in eight patients (group 1) and parafoveal placement in 12 (group 2). Standardized low-vision tests, including light perception, light localization, movement detection, grating acuity, and visual acuity by Landolt C-rings, were used under masked, randomized implant-OFF and implant-ON conditions. For the chip-mediated vision functional results of both subject groups were compared. Three of 20 patients were excluded from analysis because of surgical or technical implant issues. Among patients with nonfoveal placement of the implant, 80% could perceive light, 10% recognized location, and 10% correctly distinguished stripe patterns up to a resolution of 0.33 cycles/degree. No nonfoveal placement patient passed the motion or Landolt C-ring tests. When the implant was placed subfoveally, 100% of patients could perceive light and determine light localization, 75% could resolve motion up to 35°/s, 88% correctly distinguished stripe patterns up to a resolution of 3.3 cycles/degree, and 38% passed a Landolt C-ring test with a decimal visual acuity of up to 20/546 (logMAR 1.43). Subfoveal placement of active subretinal visual implants allows superior measurable outcomes compared to para- or nonfoveal placement locations. (ClinicalTrials.gov numbers, NCT01024803, NCT00515814.).

  6. Electron energy distribution function in a cathode fall region of DC-glow discharge

    International Nuclear Information System (INIS)

    Elakshar, F.F.; Garamoon, A.A.; Hassouba, M.A.

    1997-01-01

    Recently a substantial effort has been devoted towards the development of a quantitative microscopic measurements in the cathode fall region of the DC-glow discharge magnetron sputtering unit. The electron energy distribution function (EEDF) has been measured using a single Langmuir probe at the edge of the cathode fall. Two groups of electrons are observed in helium and argon gas discharges. The two groups have no chance to be thermalized since they leave the cathode fall region fast. The electron temperature measurements have been compared with spectroscopic determination. Plasma density has been computed and compared with probe measurements. Sources of the two groups of electrons are also discussed. (author)

  7. The electronic fine structure of 4-nitrophenyl functionalized single-walled carbon nanotubes

    International Nuclear Information System (INIS)

    Chakraborty, Amit K; Coleman, Karl S; Dhanak, Vinod R

    2009-01-01

    Controlling the electronic structure of carbon nanotubes (CNTs) is of great importance to various CNT based applications. Herein the electronic fine structure of single-walled carbon nanotube films modified with 4-nitrophenyl groups, produced following reaction with 4-nitrobenzenediazonium tetrafluoroborate, was investigated for the first time. Various techniques such as x-ray and ultra-violet photoelectron spectroscopy, and near edge x-ray absorption fine structure studies were used to explore the electronic structure, and the results were compared with the measured electrical resistances. A reduction in number of the π electronic states in the valence band consistent with the increased resistance of the functionalized nanotube films was observed.

  8. Electronic Structures of Strained InAs x P1-x by Density Functional Theory.

    Science.gov (United States)

    Lee, Seung Mi; Kim, Min-Young; Kim, Young Heon

    2018-09-01

    We investigated the effects of strain on the electronic structures of InAsxP1-x using quantum mechanical density functional theory calculations. The electronic band gap and electron effective mass decreased with the increase of the uniaxial tensile strain along the [0001] direction of wurtzite InAs0.75P0.25. Therefore, faster electron movements are expected. These theoretical results are in good agreement with the experimental measurements of InAs0.75P0.25 nanowire.

  9. Charge symmetry of electron wave functions in a quantized electromagnetic wave field

    Energy Technology Data Exchange (ETDEWEB)

    Fedorov, M V [AN SSSR, Moscow. Fizicheskij Inst.

    1975-01-01

    An attempt to clear up the reasons of the electron charge symmetry violation in the quantum wave field was made in this article. For this purpose the connection between the Dirac equation and the electron wave functions in the external field with the exact equation of quantum electrodynamics is established. Attention is paid to the fact that a number of equations for single-electron wave functions can be used in the framework of the same assumptions. It permits the construction of the charge-symmetric solutions in particular.

  10. Experimental Determination of the Avogadro Constant

    Indian Academy of Sciences (India)

    mental physical constant such as charge of an electron or the. Boltzmann constant ... ideas was that the number of particles or molecules in a gas of given volume could not ... knowledge of at least one property of a single molecule. Loschmidt ...

  11. Nanomaterials on flexible substrates to explore innovative functions: From energy harvesting to bio-integrated electronics

    International Nuclear Information System (INIS)

    Koo, Ja Hoon; Seo, Jungmok; Lee, Taeyoon

    2012-01-01

    Recent efforts in the semiconductor industry have focused on the realization of electronics with unusual form factors and functions which are not achievable using the current planar Si-based technology. Deposition of high-quality films or nanomaterials on low-temperature elastomeric substrates has been a technical challenge for flexible electronics. However, together with the development of new synthesis routes that enable the formation of robust thin films and nanomaterials on compliant substrates, including the dry transfer printing technique and fabrication of uniform nanogaps/nanowrinkles using the unique stretchable characteristics of elastomeric substrates, flexible electronics has emerged as a promising technology that can enrich our lives in a variety of ways. As examples, potential applications include skin-like smart prostheses, paper-like displays, disposable electronic noses, and hemispherically-shaped electronic eye cameras. Here, we review recent results demonstrating ingenious new functionalities using nanomaterials on flexible substrates, focusing on fabrication techniques, materials, operation mechanisms, and signal outputs.

  12. Nanomaterials on flexible substrates to explore innovative functions: From energy harvesting to bio-integrated electronics

    Energy Technology Data Exchange (ETDEWEB)

    Koo, Ja Hoon; Seo, Jungmok; Lee, Taeyoon, E-mail: taeyoon.lee@yonsei.ac.kr

    2012-12-01

    Recent efforts in the semiconductor industry have focused on the realization of electronics with unusual form factors and functions which are not achievable using the current planar Si-based technology. Deposition of high-quality films or nanomaterials on low-temperature elastomeric substrates has been a technical challenge for flexible electronics. However, together with the development of new synthesis routes that enable the formation of robust thin films and nanomaterials on compliant substrates, including the dry transfer printing technique and fabrication of uniform nanogaps/nanowrinkles using the unique stretchable characteristics of elastomeric substrates, flexible electronics has emerged as a promising technology that can enrich our lives in a variety of ways. As examples, potential applications include skin-like smart prostheses, paper-like displays, disposable electronic noses, and hemispherically-shaped electronic eye cameras. Here, we review recent results demonstrating ingenious new functionalities using nanomaterials on flexible substrates, focusing on fabrication techniques, materials, operation mechanisms, and signal outputs.

  13. Estimation of electron temperature and density by de convolving the absorption part of the plasma dispersion function

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez D, H.; Cabral P, A.; Melendez L, L.; Lopez C, R.; Colunga S, S.; Valencia A, R.; Cruz J, S.; Gaytan G, E.; Chavez A, E

    1992-04-15

    In this work a method to estimate the temperature and density of the electron (T{sub e}, n{sub e}), based on the deconvolution of the part of absorption of the dispersion function of the plasma is suggested. The absorptive part of this function, is proportional to the convolution of a Gauss distribution with a Lorentz function. The Gaussian represents to the Maxwell function of velocities distribution of the electrons of the plasma. The Lorentzian represents to the form of it lines of an linearized electrostatic wave that spreads with reduction in the plasma. The complex variable z of the plasma dispersion function is written as: z = u + ia, where u = 2 (w-w{sub 0}) {radical} Ln 2 /{gamma}{sub G} is the dimensionless frequency variable, a = {gamma}{sub L} {radical} Ln 2 /{gamma}{sub G} is the Posener parameter, {gamma}{sub G} = k {gamma}{sup '}{sub G} where k is the wave number of the oscillatory phenomenon, {gamma}{sup '}{sub G} is the FWHM of the Gaussian and {gamma}{sub L} = 2 {alpha}, {alpha} being the damping constant; i.e the imaginary part of the frequency {omega}. In this method, it will be assumed that a wave of frequency , and of amplitude small enough to avoid non-linear effects, propagates in the plasma and decays in such a way {alpha} is the Landau damping. With this assumption, the method is only valid in the interval k < < k{sub D}, where k{sub D} is the Debye wave number. Deconvolution of the detected absorption frequency spectrum of the signal, gives the values of {gamma}{sub G} and {gamma}{sub L} from which the values of n{sub e} and T{sub e} can be deduced. (Author)

  14. Estimation of electron temperature and density by de convolving the absorption part of the plasma dispersion function

    International Nuclear Information System (INIS)

    Jimenez D, H.; Cabral P, A.; Melendez L, L.; Lopez C, R.; Colunga S, S.; Valencia A, R.; Cruz J, S.; Gaytan G, E.; Chavez A, E.

    1992-04-01

    In this work a method to estimate the temperature and density of the electron (T e , n e ), based on the deconvolution of the part of absorption of the dispersion function of the plasma is suggested. The absorptive part of this function, is proportional to the convolution of a Gauss distribution with a Lorentz function. The Gaussian represents to the Maxwell function of velocities distribution of the electrons of the plasma. The Lorentzian represents to the form of it lines of an linearized electrostatic wave that spreads with reduction in the plasma. The complex variable z of the plasma dispersion function is written as: z = u + ia, where u = 2 (w-w 0 ) √ Ln 2 /Γ G is the dimensionless frequency variable, a = Γ L √ Ln 2 /Γ G is the Posener parameter, Γ G = k Γ ' G where k is the wave number of the oscillatory phenomenon, Γ ' G is the FWHM of the Gaussian and Γ L = 2 α, α being the damping constant; i.e the imaginary part of the frequency ω. In this method, it will be assumed that a wave of frequency , and of amplitude small enough to avoid non-linear effects, propagates in the plasma and decays in such a way α is the Landau damping. With this assumption, the method is only valid in the interval k D , where k D is the Debye wave number. Deconvolution of the detected absorption frequency spectrum of the signal, gives the values of Γ G and Γ L from which the values of n e and T e can be deduced. (Author)

  15. The Fine Structure Constant

    Indian Academy of Sciences (India)

    IAS Admin

    The article discusses the importance of the fine structure constant in quantum mechanics, along with the brief history of how it emerged. Al- though Sommerfelds idea of elliptical orbits has been replaced by wave mechanics, the fine struc- ture constant he introduced has remained as an important parameter in the field of ...

  16. Levy-Lieb-Based Monte Carlo Study of the Dimensionality Behaviour of the Electronic Kinetic Functional

    Directory of Open Access Journals (Sweden)

    Seshaditya A.

    2017-06-01

    Full Text Available We consider a gas of interacting electrons in the limit of nearly uniform density and treat the one dimensional (1D, two dimensional (2D and three dimensional (3D cases. We focus on the determination of the correlation part of the kinetic functional by employing a Monte Carlo sampling technique of electrons in space based on an analytic derivation via the Levy-Lieb constrained search principle. Of particular interest is the question of the behaviour of the functional as one passes from 1D to 3D; according to the basic principles of Density Functional Theory (DFT the form of the universal functional should be independent of the dimensionality. However, in practice the straightforward use of current approximate functionals in different dimensions is problematic. Here, we show that going from the 3D to the 2D case the functional form is consistent (concave function but in 1D becomes convex; such a drastic difference is peculiar of 1D electron systems as it is for other quantities. Given the interesting behaviour of the functional, this study represents a basic first-principle approach to the problem and suggests further investigations using highly accurate (though expensive many-electron computational techniques, such as Quantum Monte Carlo.

  17. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    Science.gov (United States)

    Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

    2017-12-01

    The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

  18. Correlation functions of electronic and nuclear spins in a Heisenberg antiferromagnet semi-infinite media

    International Nuclear Information System (INIS)

    Sarmento, E.F.

    1980-01-01

    Results are found for the correlation dynamic functions (or the correspondent green functions) between any combination including pairs of electronic anel nuclear spin operators in an antiferromagnet semi-infinite media., at low temperature T N . These correlation functions, are used to investigate, at the same time, the properties of surface spin waves in volume and surface. The dispersion relatons of nuclear and electronic spin waves coupled modes, in surface are found, resolving a system of linearized equatons of spin operators a system of linearized equations of spin operators. (author) [pt

  19. Total-dielectric-function approach to electron and phonon response in solids

    International Nuclear Information System (INIS)

    Penn, D.R.; Lewis, S.P.; Cohen, M.L.

    1995-01-01

    The interaction between two test charges, the response of a solid to an external field, and the normal modes of the solid can be determined from a total dielectric function that includes both electronic and lattice polarizabilities as well as local-field effects. In this paper we examine the relationship between superconductivity and the stability of a solid and derive sum rules for the electronic part of the dielectric function. It is also shown that there are negative eigenvalues of the total static dielectric function, implying the possibility of an attractive interaction between test charges. An attractive interaction is required for superconductivity

  20. Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach

    Science.gov (United States)

    Ribeiro, M. S.; Pascoini, A. L.; Knupp, W. G.; Camps, I.

    2017-12-01

    Carbon nanotubes (CNTs) have important electronic, mechanical and optical properties. These features may be different when comparing a pristine nanotube with other presenting its surface functionalized. These changes can be explored in areas of research and application, such as construction of nanodevices that act as sensors and filters. Following this idea, in the current work, we present the results from a systematic study of CNT's surface functionalized with hydroxyl and carboxyl groups. Using the entropy as selection criterion, we filtered a library of 10k stochastically generated complexes for each functional concentration (5, 10, 15, 20 and 25%). The structurally related parameters (root-mean-square deviation, entropy, and volume/area) have a monotonic relationship with functionalization concentration. Differently, the electronic parameters (frontier molecular orbital energies, electronic gap, molecular hardness, and electrophilicity index) present and oscillatory behavior. For a set of concentrations, the nanotubes present spin polarized properties that can be used in spintronics.

  1. Time-dependent density functional theory for many-electron systems interacting with cavity photons.

    Science.gov (United States)

    Tokatly, I V

    2013-06-07

    Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.

  2. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Science.gov (United States)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  3. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2016-05-21

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  4. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    International Nuclear Information System (INIS)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei; Perdew, John P.

    2016-01-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  5. Cosmological constants and variations

    International Nuclear Information System (INIS)

    Barrow, John D

    2005-01-01

    We review properties of theories for the variation of the gravitation and fine structure 'constants'. We highlight some general features of the cosmological models that exist in these theories with reference to recent quasar data that is consistent with time-variation in the fine structure 'constant' since a redshift of 3.5. The behaviour of a simple class of varying alpha cosmologies is outlined in the light of all the observational constraints. We also discuss some of the consequences of varying 'constants' for oscillating universes and show by means of exact solutions that they appear to evolve monotonically in time even though the scale factor of the universe oscillates

  6. Topological analysis of the electron density and of the electron localization function of pyrene and its radicals

    International Nuclear Information System (INIS)

    Hernandez-Trujillo, Jesus; Garcia-Cruz, Isidoro; Martinez-Magadan, Jose Manuel

    2005-01-01

    The topological properties of the charge distribution of pyrene and the three derived monoradicals in their ground state and of didehydrogenated pyrenes in the lowest singlet and triplet electronic states are discussed in detail by means of the quantum theory of atoms in molecules (TAIM) and by the electron localization function (ELF). The non-equivalence of the fused aromatic rings of pyrene prevents one from anticipating the stability and reactivity of these species from the chemistry of didehydrogenated species derived from benzene only. Whereas some of these didehydrogenated molecules were found to display a diradical character in the singlet ground state, the topological analysis reveals that others correspond to normal closed shells. Using these theoretical tools, the energetic and geometric details of o-, m- and p-benzyne-like pyrene derivatives are explained

  7. Study of the electron energy distribution function in plasma produced by a rf discharge in a mixture of inert gases

    International Nuclear Information System (INIS)

    Vagner, S.D.; Ignat'ev, B.K.

    1983-01-01

    Electron energy distribution functions (EEDF) are recorded in an rf discharge in a mixture of neon and argon. The rates of different ionization processes and the energy losses of the electrons in the bulk of the discharge are calculated. The experimentally recorded electron energy distribution functions are compared with distributions calculated using a nonlocal theory. The effect of an rf voltage in the probe circuit on the recorded electron energy distribution functions is investigated experimentally

  8. Cryptography in constant parallel time

    CERN Document Server

    Applebaum, Benny

    2013-01-01

    Locally computable (NC0) functions are 'simple' functions for which every bit of the output can be computed by reading a small number of bits of their input. The study of locally computable cryptography attempts to construct cryptographic functions that achieve this strong notion of simplicity and simultaneously provide a high level of security. Such constructions are highly parallelizable and they can be realized by Boolean circuits of constant depth.This book establishes, for the first time, the possibility of local implementations for many basic cryptographic primitives such as one-way func

  9. Quark decay functions as measured in electron positron annihilation and semi-inclusive process in electron proton collisions

    International Nuclear Information System (INIS)

    Meng, R.

    1988-01-01

    The modern theory describing the strong interaction, which holds the quarks together in the hadrons, is quantum chromodynamics (QCD), in which the interaction is mediated by the exchange of spin 1 particles called gluons. Today good qualitative agreement between the theory and experimental results has been found in the investigation of the interactions in which there is a large momentum transfer. This situation has prompted us to look for other detailed tests of the theory. We study the order α s measurement of the MS parton decay functions, which play an important role in the application of high order perturbative QCD calculations. We calculate the hard scattering cross section for e + + e - → parton + anything. Then, by carefully analyzing the electron positron annihilation data, we obtain the order α s MS quark decay function. We also study the gluon bremsstrahlung effects predicted by QCD in a semi-inclusive process at the future HERA electron proton collider, p + e - → h + e - + X. In analogy to studies of Drell-Yan process we study the transverse momentum distribution and angular distribution of the final state hadrons, which are sensitive to the gluon bremsstrahlung effects. Then we investigate the general structure of the hadronic tensor, which appears in the formula for the cross section, including both the parity conserving and parity violating terms. Using the soft gluon resummation technique, the singular and the nonsingular structure functions are all calculated for the process p + e - → γ → h + e - + X

  10. Calculation of magnetic hyperfine constants

    International Nuclear Information System (INIS)

    Bufaical, R.F.; Maffeo, B.; Brandi, H.S.

    1975-01-01

    The magnetic hyperfine constants of the V sub(K) center in CaF 2 , SrF 2 and BaF 2 have been calculated assuming a phenomenological model, based on the F 2 - 'central molucule', to describe the wavefunction of the defect. Calculations have shown that introduction of a small degree of covalence, between this central molecule and neighboring ions, is necessary to improve the electronic structure description of the defect. It was also shown that the results for the hyperfine constants are strongly dependent on the relaxations of the ions neighboring the central molecule; these relaxations have been determined by fitting the experimental data. The present results are compared with other previous calculations where similar and different theoretical methods have been used

  11. Electron-trapping probability in natural dosemeters as a function of irradiation temperature

    DEFF Research Database (Denmark)

    Wallinga, J.; Murray, A.S.; Wintle, A.G.

    2002-01-01

    The electron-trapping probability in OSL traps as a function of irradiation temperature is investigated for sedimentary quartz and feldspar. A dependency was found for both minerals; this phenomenon could give rise to errors in dose estimation when the irradiation temperature used in laboratory...... procedures is different from that in the natural environment. No evidence was found for the existence of shallow trap saturation effects that Could give rise to a dose-rate dependency of electron trapping....

  12. Green's function for electrons in a narrow quantum well in a parallel magnetic field

    International Nuclear Information System (INIS)

    Horing, Norman J. Morgenstern; Glasser, M. Lawrence; Dong Bing

    2005-01-01

    Electron dynamics in a narrow quantum well in a parallel magnetic field of arbitrary strength are examined here. We derive an explicit analytical closed-form solution for the Green's function of Landau-quantized electrons in skipping states of motion between the narrow well walls coupled with in-plane translational motion and hybridized with the zero-field lowest subband energy eigenstate. Such Landau-quantized modes are not uniformly spaced

  13. The cosmological constant problem

    International Nuclear Information System (INIS)

    Dolgov, A.D.

    1989-05-01

    A review of the cosmological term problem is presented. Baby universe model and the compensating field model are discussed. The importance of more accurate data on the Hubble constant and the Universe age is stressed. 18 refs

  14. Variations in erosive wear of metallic materials with temperature via the electron work function

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xiaochen; Yu, Bin [Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta, T6G 2V4 (Canada); Yan, X.G. [School of Mechanical Engineering, Taiyuan University of Science and Technology, Taiyuan, Shanxi (China); Li, D.Y., E-mail: dongyang.li@ualberta.ca [Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta, T6G 2V4 (Canada); School of Mechanical Engineering, Taiyuan University of Science and Technology, Taiyuan, Shanxi (China)

    2016-04-01

    Mechanical properties of metals are intrinsically determined by their electron behavior, which is largely reflected by the electron work function (EWF or φ). Since the work function varies with temperature, the dependence of material properties on temperature could be predicted via variations in work function with temperature. Combining a hardness – φ relationship and the dependence of work function on temperature, a temperature-dependent model for predicting solid-particle erosion is proposed. Erosive wear losses of copper, nickel, and carbon steel as sample materials were measured at different temperatures. Results of the tests are consistent with the theoretical prediction. This study demonstrates a promising parameter, electron work function, for looking into fundamental aspects of wear phenomena, which would also help develop alternative methodologies for material design. - Highlights: • Metallic materials' wear resistance is influenced by temperature. • Electron work function (EWF) intrinsically determines materials' wear resistance. • An EWF-based temperature-dependent solid-particle erosion model is proposed.

  15. Reconstruction of the electron energy distribution function from probe characteristics at intermediate and high pressures

    International Nuclear Information System (INIS)

    Arslanbekov, R.R.; Kolokolov, N.B.; Kudryavtsev, A.A.; Khromov, N.A.

    1991-01-01

    Gorbunov et al. have developed a kinetic theory of the electron current drawn by a probe, which substantially extends the region of applicability of the probe method for determining the electron energy distribution function, enabling probes to be used for intermediate and high pressures (up to p ≤ 0.5 atm for monatomic gases). They showed that for λ var-epsilon >> a + d (where a is the probe radius, d is the sheath thickness, and λ var-epsilon is the electron energy relaxation length) the current density j e (V) drawn by the probe is related to the unperturbed distribution function by an integral equation involving the distribution function. The kernal of the integral equation can be written as a function of the diffusion parameter. In the present paper the method of quadrature sums is employed in order to obtain the electron energy distribution function from probe characteristics at intermediate and high pressures. This technique enables them to recover the distribution function from the integral equation when the diffusion parameter has an arbitrary energy dependence ψ 0 (var-epsilon) in any given energy range. The effectiveness of the method is demonstrated by application to both model problems and experimental data

  16. Work function and surface stability of tungsten-based thermionic electron emission cathodes

    Science.gov (United States)

    Jacobs, Ryan; Morgan, Dane; Booske, John

    2017-11-01

    Materials that exhibit a low work function and therefore easily emit electrons into vacuum form the basis of electronic devices used in applications ranging from satellite communications to thermionic energy conversion. W-Ba-O is the canonical materials system that functions as the thermionic electron emitter commercially used in a range of high-power electron devices. However, the work functions, surface stability, and kinetic characteristics of a polycrystalline W emitter surface are still not well understood or characterized. In this study, we examined the work function and surface stability of the eight lowest index surfaces of the W-Ba-O system using density functional theory methods. We found that under the typical thermionic cathode operating conditions of high temperature and low oxygen partial pressure, the most stable surface adsorbates are Ba-O species with compositions in the range of Ba0.125O-Ba0.25O per surface W atom, with O passivating all dangling W bonds and Ba creating work function-lowering surface dipoles. Wulff construction analysis reveals that the presence of O and Ba significantly alters the surface energetics and changes the proportions of surface facets present under equilibrium conditions. Analysis of previously published data on W sintering kinetics suggests that fine W particles in the size range of 100-500 nm may be at or near equilibrium during cathode synthesis and thus may exhibit surface orientation fractions well described by the calculated Wulff construction.

  17. Effects of the reconnection electric field on crescent electron distribution functions in asymmetric guide field reconnection

    Science.gov (United States)

    Bessho, N.; Chen, L. J.; Hesse, M.; Wang, S.

    2017-12-01

    In asymmetric reconnection with a guide field in the Earth's magnetopause, electron motion in the electron diffusion region (EDR) is largely affected by the guide field, the Hall electric field, and the reconnection electric field. The electron motion in the EDR is neither simple gyration around the guide field nor simple meandering motion across the current sheet. The combined meandering motion and gyration has essential effects on particle acceleration by the in-plane Hall electric field (existing only in the magnetospheric side) and the out-of-plane reconnection electric field. We analyze electron motion and crescent-shaped electron distribution functions in the EDR in asymmetric guide field reconnection, and perform 2-D particle-in-cell (PIC) simulations to elucidate the effect of reconnection electric field on electron distribution functions. Recently, we have analytically expressed the acceleration effect due to the reconnection electric field on electron crescent distribution functions in asymmetric reconnection without a guide field (Bessho et al., Phys. Plasmas, 24, 072903, 2017). We extend the theory to asymmetric guide field reconnection, and predict the crescent bulge in distribution functions. Assuming 1D approximation of field variations in the EDR, we derive the time period of oscillatory electron motion (meandering + gyration) in the EDR. The time period is expressed as a hybrid of the meandering period and the gyro period. Due to the guide field, electrons not only oscillate along crescent-shaped trajectories in the velocity plane perpendicular to the antiparallel magnetic fields, but also move along parabolic trajectories in the velocity plane coplanar with magnetic field. The trajectory in the velocity space gradually shifts to the acceleration direction by the reconnection electric field as multiple bounces continue. Due to the guide field, electron distributions for meandering particles are bounded by two paraboloids (or hyperboloids) in the

  18. Electron-beam induced structural and function change of microbial peroxiredoxin

    Energy Technology Data Exchange (ETDEWEB)

    Hong, S. H.; An, B. C.; Lee, S. S.; Lee, E. M.; Chung, B. Y. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2012-03-15

    Pseudomonas aerogenes peroxiredoxin (PaPrx) has dual functions acting as thioredoxin (Trx)-dependent peroxidase and molecular chaperone. The function of PaPrx is controlled by its structural status. In this study, we examined the effect of electron beam on structural modification related to chaperone activity. When irradiated electron beam at 1 kGy, the structural and functional changes of PaPrx were initiated. The enhanced chaperone activity was increased about 3- 40 4-fold at 2 kGy compared with non-irradiated, while the peroxidase activity was decreased. We also investigated the influence of the electron beam on protein physical property factors such as hydrophobicity and secondary structure. The exposure of hydrophobic domains reached a peak at 2 kGy of electron beam and then dose-dependently decreased with increasing electron beam irradiation. In addition, the electron beam irradiated PaPrx significantly increased exposure of {beta}-sheet and random coil elements on the protein surface whereas exposure of {alpha}-helix and turn elements was decreased. Our results suggest that highly enhanced chaperone activity could be applied to use in bio-engineering system and various industrial applications.

  19. Development of functional requirements for electronic health communication: preliminary results from the ELIN project.

    Science.gov (United States)

    Christensen, Tom; Grimsmo, Anders

    2005-01-01

    User participation is important for developing a functional requirements specification for electronic communication. General practitioners and practising specialists, however, often work in small practices without the resources to develop and present their requirements. It was necessary to find a method that could engage practising doctors in order to promote their needs related to electronic communication. Qualitative research methods were used, starting a process to develop and study documents and collect data from meetings in project groups. Triangulation was used, in that the participants were organised into a panel of experts, a user group, a supplier group and an editorial committee. The panel of experts created a list of functional requirements for electronic communication in health care, consisting of 197 requirements, in addition to 67 requirements selected from an existing Norwegian standard for electronic patient records (EPRs). Elimination of paper copies sent in parallel with electronic messages, optimal workflow, a common electronic 'envelope' with directory services for units and end-users, and defined requirements for content with the possibility of decision support were the most important requirements. The results indicate that we have found a method of developing functional requirements which provides valid results both for practising doctors and for suppliers of EPR systems.

  20. Electron-beam induced structural and function change of microbial peroxiredoxin

    International Nuclear Information System (INIS)

    Hong, S. H.; An, B. C.; Lee, S. S.; Lee, E. M.; Chung, B. Y.

    2012-01-01

    Pseudomonas aerogenes peroxiredoxin (PaPrx) has dual functions acting as thioredoxin (Trx)-dependent peroxidase and molecular chaperone. The function of PaPrx is controlled by its structural status. In this study, we examined the effect of electron beam on structural modification related to chaperone activity. When irradiated electron beam at 1 kGy, the structural and functional changes of PaPrx were initiated. The enhanced chaperone activity was increased about 3- 40 4-fold at 2 kGy compared with non-irradiated, while the peroxidase activity was decreased. We also investigated the influence of the electron beam on protein physical property factors such as hydrophobicity and secondary structure. The exposure of hydrophobic domains reached a peak at 2 kGy of electron beam and then dose-dependently decreased with increasing electron beam irradiation. In addition, the electron beam irradiated PaPrx significantly increased exposure of β-sheet and random coil elements on the protein surface whereas exposure of α-helix and turn elements was decreased. Our results suggest that highly enhanced chaperone activity could be applied to use in bio-engineering system and various industrial applications

  1. Electronic properties of T graphene-like C-BN sheets: A density functional theory study

    Science.gov (United States)

    Majidi, R.

    2015-11-01

    We have used density functional theory to study the electronic properties of T graphene-like C, C-BN and BN sheets. The planar T graphene with metallic property has been considered. The results show that the presence of BN has a considerable effect on the electronic properties of T graphene. The T graphene-like C-BN and BN sheets show semiconducting properties. The energy band gap is increased by enhancing the number of BN units. The possibility of opening and controlling band gap opens the door for T graphene in switchable electronic devices.

  2. Measurement of the electron structure function F2e at LEP energies

    Directory of Open Access Journals (Sweden)

    J. Abdallah

    2014-10-01

    Full Text Available The hadronic part of the electron structure function F2e has been measured for the first time, using e+e− data collected by the DELPHI experiment at LEP, at centre-of-mass energies of s=91.2–209.5 GeV. The data analysis is simpler than that of the measurement of the photon structure function. The electron structure function F2e data are compared to predictions of phenomenological models based on the photon structure function. It is shown that the contribution of large target photon virtualities is significant. The data presented can serve as a cross-check of the photon structure function F2γ analyses and help in refining existing parameterisations.

  3. Application of the generalized multi structural (GMS) wave function to photoelectron spectra and electron scattering processes

    International Nuclear Information System (INIS)

    Nascimento, M.A.C. do

    1992-01-01

    A Generalized Multi Structural (GMS) wave function is presented which combines the advantages of the SCF-MO and VB models, preserving the classical chemical structures but optimizing the orbitals in a self-consistent way. This wave function is particularly suitable to treat situations where the description of the molecular state requires localized wave functions. It also provides a very convenient way of treating the electron correlation problem, avoiding large CI expansions. The final wave functions are much more compact and easier to interpret than the ones obtained by the conventional methods, using orthogonal orbitals. Applications of the GMS wave function to the study of the photoelectron spectra of the trans-glyoxal molecule and to electron impact excitation processes in the nitrogen molecule are presented as an illustration of the method. (author)

  4. Measurement of the electron structure function F{sub 2}{sup e} at LEP energies

    Energy Technology Data Exchange (ETDEWEB)

    Abdallah, J. [LPNHE, IN2P3-CNRS, Univ. Paris VI et VII, 4 place Jussieu, FR-75252 Paris Cedex 05 (France); Abreu, P. [LIP, IST, FCUL, Av. Elias Garcia, 14-1" o, PT-1000 Lisboa Codex (Portugal); Adam, W. [Institut für Hochenergiephysik, Österr. Akad. d. Wissensch., Nikolsdorfergasse 18, AT-1050 Vienna (Austria); Adzic, P. [Institute of Nuclear Physics, N.C.S.R. Demokritos, P.O. Box 60228, GR-15310 Athens (Greece); Albrecht, T. [Institut für Experimentelle Kernphysik, Universität Karlsruhe, Postfach 6980, DE-76128 Karlsruhe (Germany); Alemany-Fernandez, R. [CERN, CH-1211 Geneva 23 (Switzerland); Allmendinger, T. [Institut für Experimentelle Kernphysik, Universität Karlsruhe, Postfach 6980, DE-76128 Karlsruhe (Germany); Allport, P.P. [Department of Physics, University of Liverpool, P.O. Box 147, Liverpool L69 3BX (United Kingdom); Amaldi, U. [Dipartimento di Fisica, Univ. di Milano-Bicocca and INFN-Milano, Piazza della Scienza 3, IT-20126 Milan (Italy); Amapane, N. [Dipartimento di Fisica Sperimentale, Università di Torino and INFN, Via P. Giuria 1, IT-10125 Turin (Italy); Amato, S. [Univ. Federal do Rio de Janeiro, C.P. 68528 Cidade Univ., Ilha do Fundão, BR-21945-970 Rio de Janeiro (Brazil); Anashkin, E. [Dipartimento di Fisica, Università di Padova and INFN, Via Marzolo 8, IT-35131 Padua (Italy); Andreazza, A. [Dipartimento di Fisica, Università di Milano and INFN-Milano, Via Celoria 16, IT-20133 Milan (Italy); Andringa, S.; Anjos, N. [LIP, IST, FCUL, Av. Elias Garcia, 14-1" o, PT-1000 Lisboa Codex (Portugal); Antilogus, P. [LPNHE, IN2P3-CNRS, Univ. Paris VI et VII, 4 place Jussieu, FR-75252 Paris Cedex 05 (France); and others

    2014-10-07

    The hadronic part of the electron structure function F{sub 2}{sup e} has been measured for the first time, using e{sup +}e{sup −} data collected by the DELPHI experiment at LEP, at centre-of-mass energies of √(s)=91.2–209.5 GeV. The data analysis is simpler than that of the measurement of the photon structure function. The electron structure function F{sub 2}{sup e} data are compared to predictions of phenomenological models based on the photon structure function. It is shown that the contribution of large target photon virtualities is significant. The data presented can serve as a cross-check of the photon structure function F{sub 2}{sup γ} analyses and help in refining existing parameterisations.

  5. Non-equilibrium Green function method: theory and application in simulation of nanometer electronic devices

    International Nuclear Information System (INIS)

    Do, Van-Nam

    2014-01-01

    We review fundamental aspects of the non-equilibrium Green function method in the simulation of nanometer electronic devices. The method is implemented into our recently developed computer package OPEDEVS to investigate transport properties of electrons in nano-scale devices and low-dimensional materials. Concretely, we present the definition of the four real-time Green functions, the retarded, advanced, lesser and greater functions. Basic relations among these functions and their equations of motion are also presented in detail as the basis for the performance of analytical and numerical calculations. In particular, we review in detail two recursive algorithms, which are implemented in OPEDEVS to solve the Green functions defined in finite-size opened systems and in the surface layer of semi-infinite homogeneous ones. Operation of the package is then illustrated through the simulation of the transport characteristics of a typical semiconductor device structure, the resonant tunneling diodes. (review)

  6. Transfer function restoration in 3D electron microscopy via iterative data refinement

    International Nuclear Information System (INIS)

    Sorzano, C O S; Marabini, R; Herman, G T; Censor, Y; Carazo, J M

    2004-01-01

    Three-dimensional electron microscopy (3D-EM) is a powerful tool for visualizing complex biological systems. As with any other imaging device, the electron microscope introduces a transfer function (called in this field the contrast transfer function, CTF) into the image acquisition process that modulates the various frequencies of the signal. Thus, the 3D reconstructions performed with these CTF-affected projections are also affected by an implicit 3D transfer function. For high-resolution electron microscopy, the effect of the CTF is quite dramatic and limits severely the achievable resolution. In this work we make use of the iterative data refinement (IDR) technique to ameliorate the effect of the CTF. It is demonstrated that the approach can be successfully applied to noisy data

  7. Wave functions and two-electron probability distributions of the Hooke's-law atom and helium

    International Nuclear Information System (INIS)

    O'Neill, Darragh P.; Gill, Peter M. W.

    2003-01-01

    The Hooke's-law atom (hookium) provides an exactly soluble model for a two-electron atom in which the nuclear-electron Coulombic attraction has been replaced by a harmonic one. Starting from the known exact position-space wave function for the ground state of hookium, we present the momentum-space wave function. We also look at the intracules, two-electron probability distributions, for hookium in position, momentum, and phase space. These are compared with the Hartree-Fock results and the Coulomb holes (the difference between the exact and Hartree-Fock intracules) in position, momentum, and phase space are examined. We then compare these results with analogous results for the ground state of helium using a simple, explicitly correlated wave function

  8. Three-dimensional optical transfer functions in the aberration-corrected scanning transmission electron microscope.

    Science.gov (United States)

    Jones, L; Nellist, P D

    2014-05-01

    In the scanning transmission electron microscope, hardware aberration correctors can now correct for the positive spherical aberration of round electron lenses. These correctors make use of nonround optics such as hexapoles or octupoles, leading to the limiting aberrations often being of a nonround type. Here we explore the effect of a number of potential limiting aberrations on the imaging performance of the scanning transmission electron microscope through their resulting optical transfer functions. In particular, the response of the optical transfer function to changes in defocus are examined, given that this is the final aberration to be tuned just before image acquisition. The resulting three-dimensional optical transfer functions also allow an assessment of the performance of a system for focal-series experiments or optical sectioning applications. © 2014 The Authors Journal of Microscopy © 2014 Royal Microscopical Society.

  9. Synthesis and electronic properties of chemically functionalized graphene on metal surfaces

    International Nuclear Information System (INIS)

    Grüneis, Alexander

    2013-01-01

    A review on the electronic properties, growth and functionalization of graphene on metals is presented. Starting from the derivation of the electronic properties of an isolated graphene layer using the nearest neighbor tight-binding (TB) approximation for π and σ electrons, the TB model is then extended to third-nearest neighbors and interlayer coupling. The latter is relevant to few-layer graphene and graphite. Next, the conditions under which epitaxial graphene can be obtained by chemical vapor deposition are reviewed with a particular emphasis on the Ni(111) surface. Regarding functionalization, I first discuss the intercalation of monolayer Au into the graphene/Ni(111) interface, which renders graphene quasi-free-standing. The Au intercalated quasi-free-standing graphene is then the basis for chemical functionalization. Functionalization of graphene is classified into covalent, ionic and substitutional functionalization. As archetypical examples for these three possibilities I discuss covalent functionalization by hydrogen, ionic functionalization by alkali metals and substitutional functionalization by nitrogen heteroatoms.

  10. Hybrid functional calculation of electronic and phonon structure of BaSnO3

    International Nuclear Information System (INIS)

    Kim, Bog G.; Jo, J.Y.; Cheong, S.W.

    2013-01-01

    Barium stannate, BaSnO 3 (BSO), with a cubic perovskite structure, has been highlighted as a promising host material for the next generation transparent oxide electrodes. This study examined theoretically the electronic structure and phonon structure of BSO using hybrid density functional theory based on the HSE06 functional. The electronic structure results of BSO were corrected by extending the phonon calculations based on the hybrid density functional. The fundamental thermal properties were also predicted based on a hybrid functional calculation. Overall, a detailed understanding of the electronic structure, phonon modes and phonon dispersion of BSO will provide a theoretical starting-point for engineering applications of this material. - Graphical Abstract: (a) Crystal structure of BaSnO 3 . The center ball is Ba and small (red) ball on edge is oxygen and SnO 6 octahedrons are plotted as polyhedron. (b) Electronic band structure along the high symmetry point in the Brillouin zone using the HSE06 hybrid functional. (c) The phonon dispersion curve calculated using the HSE06 hybrid functional (d) Zone center lowest energy F 1u phonon mode. Highlights: ► We report the full hybrid functional calculation of not only the electronic structure but also the phonon structure for BaSnO 3 . ► The band gap calculation of HSE06 revealed an indirect gap with 2.48 eV. ► The effective mass at the conduction band minimum and valence band maximum was calculated. ► In addition, the phonon structure of BSO was calculated using the HSE06 functional. ► Finally, the heat capacity was calculated and compared with the recent experimental result.

  11. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

    International Nuclear Information System (INIS)

    Tait, E W; Payne, M C; Ratcliff, L E; Haynes, P D; Hine, N D M

    2016-01-01

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable. (paper)

  12. Microscopic theoretical study of frequency dependent dielectric constant of heavy fermion systems

    Science.gov (United States)

    Shadangi, Keshab Chandra; Rout, G. C.

    2017-05-01

    The dielectric polarization and the dielectric constant plays a vital role in the deciding the properties of the Heavy Fermion Systems. In the present communication we consider the periodic Anderson's Model which consists of conduction electron kinetic energy, localized f-electron kinetic energy and the hybridization between the conduction and localized electrons, besides the Coulomb correlation energy. We calculate dielectric polarization which involves two particle Green's functions which are calculated by using Zubarev's Green's function technique. Using the equations of motion of the fermion electron operators. Finally, the temperature and frequency dependent dielectric constant is calculated from the dielectric polarization function. The charge susceptibility and dielectric constant are computed numerically for different physical parameters like the position (Ef) of the f-electron level with respect to fermi level, the strength of the hybridization (V) between the conduction and localized f-electrons, Coulomb correlation potential temperature and optical phonon wave vector (q). The results will be discussed in a reference to the experimental observations of the dielectric constants.

  13. The growth and electronic structure of azobenzene-based functional molecules on layered crystals

    International Nuclear Information System (INIS)

    Iwicki, J; Ludwig, E; Buck, J; Kalläne, M; Kipp, L; Rossnagel, K; Köhler, F; Herges, R

    2012-01-01

    In situ ultraviolet photoelectron spectroscopy is used to study the growth of ultrathin films of azobenzene-based functional molecules (azobenzene, Disperse Orange 3 and a triazatriangulenium platform with an attached functional azo-group) on the layered metal TiTe 2 and on the layered semiconductor HfS 2 at liquid nitrogen temperatures. Effects of intermolecular interactions, of the substrate electronic structure, and of the thermal energy of the sublimated molecules on the growth process and on the adsorbate electronic structure are identified and discussed. A weak adsorbate-substrate interaction is particularly observed for the layered semiconducting substrate, holding the promise of efficient molecular photoswitching.

  14. Fast Transverse Beam Instability Caused by Electron Cloud Trapped in Combined Function Magnets

    Energy Technology Data Exchange (ETDEWEB)

    Antipov, Sergey [Univ. of Chicago, IL (United States)

    2017-03-01

    Electron cloud instabilities affect the performance of many circular high-intensity particle accelerators. They usually have a fast growth rate and might lead to an increase of the transverse emittance and beam loss. A peculiar example of such an instability is observed in the Fermilab Recycler proton storage ring. Although this instability might pose a challenge for future intensity upgrades, its nature had not been completely understood. The phenomena has been studied experimentally by comparing the dynamics of stable and unstable beam, numerically by simulating the build-up of the electron cloud and its interaction with the beam, and analytically by constructing a model of an electron cloud driven instability with the electrons trapped in combined function dipoles. Stabilization of the beam by a clearing bunch reveals that the instability is caused by the electron cloud, trapped in beam optics magnets. Measurements of microwave propagation confirm the presence of the cloud in the combined function dipoles. Numerical simulations show that up to 10$^{-2}$ of the particles can be trapped by their magnetic field. Since the process of electron cloud build-up is exponential, once trapped this amount of electrons significantly increases the density of the cloud on the next revolution. In a combined function dipole this multi-turn accumulation allows the electron cloud reaching final intensities orders of magnitude greater than in a pure dipole. The estimated fast instability growth rate of about 30 revolutions and low mode frequency of 0.4 MHz are consistent with experimental observations and agree with the simulations. The created instability model allows investigating the beam stability for the future intensity upgrades.

  15. Tuning of electronic properties and dynamical stability of graphene oxide with different functional groups

    Science.gov (United States)

    Dabhi, Shweta D.; Jha, Prafulla K.

    2017-09-01

    The structural, electronic and vibrational properties of graphene oxide (GO) with varying proportion of epoxy and hydroxyl functional groups have been studied using density functional theory. The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties. The dependence of band gap on associated functional groups and oxygen density shows a possibility of tuning the band gap of graphene by varying the functional groups as well as oxidation level. The absorption of high oxygen content in graphene leads to the gap opening and resulting in a transition from semimetal to semiconductor. Phonon dispersion curves show no imaginary frequency or no softening of any phonon mode throughout the Brillouin zone which confirms the dynamical stability of all considered GO models. Different groups and different oxygen density result into the varying characteristics of phonon modes. The computed results show good agreement with the experimental observations. Our results present interesting possibilities for engineering the electronic properties of graphene and GO and impact the fabrication of new electronics.

  16. Small-x behavior of the structure function F2 and its slope ∂lnF2/∂ln(1/x) for ''frozen'' and analytic strong-coupling constants

    International Nuclear Information System (INIS)

    Cvetic, G.; Kniehl, B.A.; Kotikov, A.V.

    2009-06-01

    Using the leading-twist approximation of the Wilson operator product expansion with ''frozen'' and analytic versions of the strong-coupling constant, we show that the Bessel-inspired behavior of the structure function F 2 and its slope ∂lnF 2 /∂ln(1/x) at small values of x, obtained for a at initial condition in the DGLAP evolution equations, leads to good agreement with experimental data of deep-inelastic scattering at DESY HERA. (orig.)

  17. Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.

    Science.gov (United States)

    Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor; Brena, Barbara

    2017-07-28

    We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

  18. Large work function difference driven electron transfer from electrides to single-walled carbon nanotubes

    KAUST Repository

    Menamparambath, Mini Mol

    2014-06-23

    A difference in work function plays a key role in charge transfer between two materials. Inorganic electrides provide a unique opportunity for electron transfer since interstitial anionic electrons result in a very low work function of 2.4-2.6 eV. Here we investigated charge transfer between two different types of electrides, [Ca2N]+·e- and [Ca 24Al28O64]4+·4e-, and single-walled carbon nanotubes (SWNTs) with a work function of 4.73-5.05 eV. [Ca2N]+·e- with open 2-dimensional electron layers was more effective in donating electrons to SWNTs than closed cage structured [Ca24Al28O64] 4+·4e- due to the higher electron concentration (1.3 × 1022 cm-3) and mobility (∼200 cm 2 V-1 s-1 at RT). A non-covalent conjugation enhanced near-infrared fluorescence of SWNTs as high as 52%. The field emission current density of electride-SWNT-silver paste dramatically increased by a factor of 46000 (14.8 mA cm-2) at 2 V μm-1 (3.5 wt% [Ca2N]+·e-) with a turn-on voltage of 0.85 V μm-1. This journal is © the Partner Organisations 2014.

  19. A paradox in the electronic partition function or how to be cautious with mathematics

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, E.N. [CRICYT - CONICET, Mendoza (Argentina); Departamento de Fisica, Universidad Nacional de San Luis, San Luis (Argentina)

    2001-09-01

    When the electronic partition functions of atoms or molecules are evaluated in textbooks, only the contribution of the ground state is considered. The excited states' contribution is argued to be negligible. However, a closer look shows that the partition function diverges if such states are taken into account. This paper shows that the blind use of mathematics is the reason behind this odd behaviour. (author)

  20. A paradox in the electronic partition function or how to be cautious with mathematics

    International Nuclear Information System (INIS)

    Miranda, E.N.

    2001-01-01

    When the electronic partition functions of atoms or molecules are evaluated in textbooks, only the contribution of the ground state is considered. The excited states' contribution is argued to be negligible. However, a closer look shows that the partition function diverges if such states are taken into account. This paper shows that the blind use of mathematics is the reason behind this odd behaviour. (author)

  1. Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

    Science.gov (United States)

    Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

    2018-03-01

    The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

  2. Exact constants in approximation theory

    CERN Document Server

    Korneichuk, N

    1991-01-01

    This book is intended as a self-contained introduction for non-specialists, or as a reference work for experts, to the particular area of approximation theory that is concerned with exact constants. The results apply mainly to extremal problems in approximation theory, which in turn are closely related to numerical analysis and optimization. The book encompasses a wide range of questions and problems: best approximation by polynomials and splines; linear approximation methods, such as spline-approximation; optimal reconstruction of functions and linear functionals. Many of the results are base

  3. Radiographic constant exposure technique

    DEFF Research Database (Denmark)

    Domanus, Joseph Czeslaw

    1985-01-01

    The constant exposure technique has been applied to assess various industrial radiographic systems. Different X-ray films and radiographic papers of two producers were compared. Special attention was given to fast film and paper used with fluorometallic screens. Radiographic image quality...... was tested by the use of ISO wire IQI's and ASTM penetrameters used on Al and Fe test plates. Relative speed and reduction of kilovoltage obtained with the constant exposure technique were calculated. The advantages of fast radiographic systems are pointed out...

  4. Density-functional theory based on the electron distribution on the energy coordinate

    Science.gov (United States)

    Takahashi, Hideaki

    2018-03-01

    We developed an electronic density functional theory utilizing a novel electron distribution n(ɛ) as a basic variable to compute ground state energy of a system. n(ɛ) is obtained by projecting the electron density n({\\boldsymbol{r}}) defined on the space coordinate {\\boldsymbol{r}} onto the energy coordinate ɛ specified with the external potential {\\upsilon }ext}({\\boldsymbol{r}}) of interest. It was demonstrated that the Kohn-Sham equation can also be formulated with the exchange-correlation functional E xc[n(ɛ)] that employs the density n(ɛ) as an argument. It turned out an exchange functional proposed in our preliminary development suffices to describe properly the potential energies of several types of chemical bonds with comparable accuracies to the corresponding functional based on local density approximation. As a remarkable feature of the distribution n(ɛ) it inherently involves the spatially non-local information of the exchange hole at the bond dissociation limit in contrast to conventional approximate functionals. By taking advantage of this property we also developed a prototype of the static correlation functional E sc including no empirical parameters, which showed marked improvements in describing the dissociations of covalent bonds in {{{H}}}2,{{{C}}}2{{{H}}}4 and {CH}}4 molecules.

  5. A Multi-Functional Power Electronic Converter in Distributed Generation Power Systems

    DEFF Research Database (Denmark)

    Chen, Zhe; Blaabjerg, Frede; Pedersen, John Kim

    2005-01-01

    of the converter interfacing a wind power generation unit is also given. The power electronic interface performs the optimal operation in the wind turbine system to extract the maximum wind power, while it also plays a key role in a hybrid compensation system that consists of the active power electronic converter......This paper presents a power electronic converter which is used as an interface for a distributed generation unit/energy storage device, and also functioned as an active power compensator in a hybrid compensation system. The operation and control of the converter have been described. An example...... and passive filters connected to each distorting load or distributed generation (DG) unit. The passive filters are distributely located to remove major harmonics and provide reactive power compensation. The active power electronic filter corrects the system unbalance, removes the remaining harmonic components...

  6. Change of the functional properties in polysaccharides irradiated by electron beam

    International Nuclear Information System (INIS)

    Sakaue, Kazushi; Murata, Yoshiyuki; Tada, Mikiro; Hayashi, Toru; Todoriki, Setsuko; Asai, Kazuo

    1998-01-01

    Polysaccharides widely used in the food industry were studied in terms of sterilization of bacteria by irradiation. 12 items of polysaccharides irradiated by electron beam ware investigated for bacteria count and the functional property of pH, gel strength, bloom and viscosity. This study aims to determine the sterilization effect by absorption dose and the applicability of the electron beam irradiation toward polysaccharides. Results shows that 1) Over 5kGy absorption dose are enough to be able to sterilize bacteria in the polysaccharide themselves. 2) We reconfirm that Arabic gum will be applicable for the electron beam irradiation, which has been used in some foreign countries. 3) Electron beam irradiation will be useful for Gellan gum b (acetyl type), as gelling agents in the food application. (author)

  7. Modification Of The Electron Energy Distribution Function During Lithium Experiments On The National Spherical Torus Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Jaworski, M A; Gray, T K; Kaita, R; Kallman, J; Kugel, H; LeBlanc, B; McLean, A; Sabbagh, S A; Soukanovskii, V; Stotler, D P

    2011-06-03

    The National Spherical Torus Experiment (NSTX) has recently studied the use of a liquid lithium divertor (LLD). Divertor Langmuir probes have also been installed for making measurements of the local plasma conditions. A non-local probe interpretation method is used to supplement the classical probe interpretation and obtain measurements of the electron energy distribution function (EEDF) which show the occurrence of a hot-electron component. Analysis is made of two discharges within a sequence that exhibited changes in plasma fueling efficiency. It is found that the local electron temperature increases and that this increase is most strongly correlated with the energy contained within the hot-electron population. Preliminary interpretative modeling indicates that kinetic effects are likely in the NSTX.

  8. Construction of energy loss function for low-energy electrons in helium

    Energy Technology Data Exchange (ETDEWEB)

    Dayashankar, [Bhabha Atomic Research Centre, Bombay (India). Div. of Radiation Protection

    1976-02-01

    The energy loss function for electrons in the energy range from 50 eV to 1 keV in helium gas has been constructed by considering separately the energy loss in overcoming the ionization threshold, the loss manifested as kinetic energy of secondary electrons and the loss in the discrete state excitations. This has been done by utilizing recent measurements of Opal et al. on the energy spectrum of secondary electrons and incorporating the experimental data on cross sections for twenty-four excited states. The present results of the energy loss function are in good agreement with the Bethe formula for energies above 500 eV. For lower energies, where the Bethe formula is not applicable, the present results should be particularly useful.

  9. Functional size of photosynthetic electron transport chain determined by radiation inactivation

    International Nuclear Information System (INIS)

    Pan, R.S.; Chen, L.F.; Wang, M.Y.; Tsal, M.Y.; Pan, R.L.; Hsu, B.D.

    1987-01-01

    Radiation inactivation technique was employed to determine the functional size of photosynthetic electron transport chain of spinach chloroplasts. The functional size for photosystem I+II(H 2 O to methylviologen) was 623 +/- 37 kilodaltons; for photosystem II (H 2 O to dimethylquinone/ferricyanide), 174 +/- 11 kilodaltons; and for photosystem I (reduced diaminodurene to methylviologen), 190 +/- 11 kilodaltons. The difference between 364 +/- 22 (the sum of 174 +/- 11 and 190 +/- 11) kilodaltons and 623 +/- 37 kilodaltons is partially explained to be due to the presence of two molecules of cytochrome b 6 /f complex of 280 kilodaltons. The molecular mass for other partial reactions of photosynthetic electron flow, also measured by radiation inactivation, is reported. The molecular mass obtained by this technique is compared with that determined by other conventional biochemical methods. A working hypothesis for the composition, stoichiometry, and organization of polypeptides for photosynthetic electron transport chain is proposed

  10. Engineered hybrid cardiac patches with multifunctional electronics for online monitoring and regulation of tissue function

    Science.gov (United States)

    Feiner, Ron; Engel, Leeya; Fleischer, Sharon; Malki, Maayan; Gal, Idan; Shapira, Assaf; Shacham-Diamand, Yosi; Dvir, Tal

    2016-06-01

    In cardiac tissue engineering approaches to treat myocardial infarction, cardiac cells are seeded within three-dimensional porous scaffolds to create functional cardiac patches. However, current cardiac patches do not allow for online monitoring and reporting of engineered-tissue performance, and do not interfere to deliver signals for patch activation or to enable its integration with the host. Here, we report an engineered cardiac patch that integrates cardiac cells with flexible, freestanding electronics and a 3D nanocomposite scaffold. The patch exhibited robust electronic properties, enabling the recording of cellular electrical activities and the on-demand provision of electrical stimulation for synchronizing cell contraction. We also show that electroactive polymers containing biological factors can be deposited on designated electrodes to release drugs in the patch microenvironment on demand. We expect that the integration of complex electronics within cardiac patches will eventually provide therapeutic control and regulation of cardiac function.

  11. Engineered hybrid cardiac patches with multifunctional electronics for online monitoring and regulation of tissue function

    Science.gov (United States)

    Feiner, Ron; Engel, Leeya; Fleischer, Sharon; Malki, Maayan; Gal, Idan; Shapira, Assaf; Shacham-Diamand, Yosi; Dvir, Tal

    2016-01-01

    In cardiac tissue engineering approaches to treat myocardial infarction, cardiac cells are seeded within three-dimensional porous scaffolds to create functional cardiac patches. However, current cardiac patches do not allow for online monitoring and reporting of engineered-tissue performance, and do not interfere to deliver signals for patch activation or to enable its integration with the host. Here, we report an engineered cardiac patch that integrates cardiac cells with flexible, free-standing electronics and a 3D nanocomposite scaffold. The patch exhibited robust electronic properties, enabling the recording of cellular electrical activities and the on-demand provision of electrical stimulation for synchronizing cell contraction. We also show that electroactive polymers containing biological factors can be deposited on designated electrodes to release drugs in the patch microenvironment on-demand. We expect that the integration of complex electronics within cardiac patches will eventually provide therapeutic control and regulation of cardiac function. PMID:26974408

  12. Large work function difference driven electron transfer from electrides to single-walled carbon nanotubes

    KAUST Repository

    Menamparambath, Mini Mol; Park, Jong Ho; Yoo, Ho Sung; Patole, Shashikant P.; Yoo, Ji Beom; Kim, Sung Wng; Baik, Seunghyun

    2014-01-01

    V. Here we investigated charge transfer between two different types of electrides, [Ca2N]+·e- and [Ca 24Al28O64]4+·4e-, and single-walled carbon nanotubes (SWNTs) with a work function of 4.73-5.05 eV. [Ca2N]+·e- with open 2-dimensional electron layers

  13. Construction of New Electronic Density Functionals with Error Estimation Through Fitting

    DEFF Research Database (Denmark)

    Petzold, V.; Bligaard, T.; Jacobsen, K. W.

    2012-01-01

    We investigate the possibilities and limitations for the development of new electronic density functionals through large-scale fitting to databases of binding energies obtained experimentally or through high-quality calculations. We show that databases with up to a few hundred entries allow for u...

  14. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels

    2009-01-01

    Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab init...

  15. Effects of wave function correlations on scaling violation in quasi-free electron scattering

    International Nuclear Information System (INIS)

    Tornow, V.; Drechsel, D.; Orlandini, G.; Traini, M.

    1981-01-01

    The scaling law in quasi-free electron scattering is broken due to the existence of exchange forces, leading to a finite mean value of the scaling variable anti y. This effect is considerably increased by wave function correlations, in particular by tensor correlations, similar to the case of the photonuclear enhancement factor k. (orig.)

  16. Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

    Science.gov (United States)

    Putz, Mihai V

    2009-11-10

    The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

  17. Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz

    2009-11-01

    Full Text Available The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving many-electronic systems.

  18. On the constant-roll inflation

    Science.gov (United States)

    Yi, Zhu; Gong, Yungui

    2018-03-01

    The primordial power spectra of scalar and tensor perturbations during slow-roll inflation are usually calculated with the method of Bessel function approximation. For constant-roll or ultra slow-roll inflation, the method of Bessel function approximation may be invalid. We compare the numerical results with the analytical results derived from the Bessel function approximation, and we find that they differ significantly on super-horizon scales if the constant slow-roll parameter ηH is not small. More accurate method is needed for calculating the primordial power spectrum for constant-roll inflation.

  19. On the cosmical constant

    International Nuclear Information System (INIS)

    Chandra, R.

    1977-01-01

    On the grounds of the two correspondence limits, the Newtonian limit and the special theory limit of Einstein field equations, a modification of the cosmical constant has been proposed which gives realistic results in the case of a homogeneous universe. Also, according to this modification an explanation for the negative pressure in the steady-state model of the universe has been given. (author)

  20. Cosmological constant problem

    International Nuclear Information System (INIS)

    Weinberg, S.

    1989-01-01

    Cosmological constant problem is discussed. History of the problem is briefly considered. Five different approaches to solution of the problem are described: supersymmetry, supergravity, superstring; anthropic approach; mechamism of lagrangian alignment; modification of gravitation theory and quantum cosmology. It is noted that approach, based on quantum cosmology is the most promising one

  1. The Yamabe constant

    International Nuclear Information System (INIS)

    O Murchadha, N.

    1991-01-01

    The set of riemannian three-metrics with positive Yamabe constant defines the space of independent data for the gravitational field. The boundary of this set is investigated, and it is shown that metrics close to the boundary satisfy the positive-energy theorem. (Author) 18 refs

  2. Adjunctive sarcosine plus benzoate improved cognitive function in chronic schizophrenia patients with constant clinical symptoms: A randomised, double-blind, placebo-controlled trial.

    Science.gov (United States)

    Lin, Chun-Yuan; Liang, Sun-Yuan; Chang, Yue-Cune; Ting, Shuo-Yen; Kao, Ching-Ling; Wu, Yu-Hsin; Tsai, Guochuan E; Lane, Hsien-Yuan

    2017-08-01

    Objectives Hypofunction of NMDA receptor is implicated in the pathophysiology, particularly cognitive impairment, of schizophrenia. Sarcosine, a glycine transporter I (GlyT-1) inhibitor, and sodium benzoate, a d-amino acid oxidase (DAAO) inhibitor, can both enhance NMDA receptor-mediated neurotransmission. We proposed simultaneously inhibiting DAAO and GlyT-1 may be more effective than inhibition of either in improving the cognitive and global functioning of schizophrenia patients. Methods This study compared add-on sarcosine (2 g/day) plus benzoate (1 g/day) vs. sarcosine (2 g/day) for the clinical symptoms, as well as the cognitive and global functioning, of chronic schizophrenia patients in a 12-week, double-blind, randomised, placebo-controlled trial. Participants were measured with the Positive and Negative Syndrome Scale and the Global Assessment of Functioning Scale every 3 weeks. Seven cognitive domains, recommended by the Measurement and Treatment Research to Improve Cognition in Schizophrenia Committee, were measured at weeks 0 and 12. Results Adjunctive sarcosine plus benzoate, but not sarcosine alone, improved the cognitive and global functioning of patients with schizophrenia, even when their clinical symptoms had not improved. Conclusions This finding suggests N-methyl-d-aspartate receptor-enhancement therapy can improve the cognitive function of patients with schizophrenia, further indicating this pro-cognitive effect can be primary without improvement in clinical symptoms.

  3. Calculation of exchange constants in manganese ferrite (MnFe2O4)

    International Nuclear Information System (INIS)

    Zuo Xu; Barbiellini, Bernardo; Vittoria, Carmine

    2004-01-01

    The exchange constants and electronic structure of manganese ferrite (MnFe 2 O 4 ) were calculated using Becke's density functional. The total exchange energy consists of Hartree-Fock (HF) and Becke's density functional terms. We introduced one parameter w as the weight of HF's contribution. We also introduced a parameter α to scale the radial part of the 3d wave functions of Fe 3+ ions. By varying w and α the calculated exchange constants were quantitatively fitted to the experimental values of a spinel ferrite for the first time. Direct (d-d) and indirect (d-p-d) hopping are controlled by the parameters w and α

  4. Two-electron Rabi oscillations in real-time time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M.

    2014-01-01

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S 0 state and the doubly-excited S 2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation

  5. Towards double-functionalized small diamondoids: selective electronic band-gap tuning

    International Nuclear Information System (INIS)

    Adhikari, Bibek; Fyta, Maria

    2015-01-01

    Diamondoids are nanoscale diamond-like cage structures with hydrogen terminations, which can occur in various sizes and with a diverse type of modifications. In this work, we focus on the structural alterations and the effect of doping and functionalization on the electronic properties of diamondoids, from the smallest adamantane to heptamantane. The results are based on quantum mechanical calculations. We perform a self-consistent study, starting with doping the smallest diamondoid, adamantane. Boron, nitrogen, silicon, oxygen, and phosphorus are chosen as dopants at sites which have been previously optimized and are also consistent with the literature. At a next step, an amine- and a thiol- group are separately used to functionalize the adamantane molecule. We mainly focus on a double functionalization of diamondoids up to heptamantane using both these atomic groups. The effect of isomeration in the case of tetramantane is also studied. We discuss the higher efficiency of a double-functionalization compared to doping or a single-functionalization of diamondoids in tuning the electronic properties, such as the electronic band-gap, of modified small diamondoids in view of their novel nanotechnological applications. (paper)

  6. Fabrication of submicron conducting and chemically functionalized structures from poly(3-octylthiophene) by an electron beam

    International Nuclear Information System (INIS)

    Cai, S.X.; Kanskar, M.; Nabity, J.C.; Keana, J.F.W.; Wybourne, M.N.

    1992-01-01

    The authors present a novel method of using an electron beam to both functionalize and cross-link poly (3-octylthiophene) (P3OT) in a single step to produce submicron scale polymer structures carrying functionalized groups. P3OT is shown to be a negative electron-beam resist with a sensitivity of 15-30 μC cm -2 .The electrical conductivity of doped P3OT wire structures was measured at room temperature and was found to be in the range 4.0-5.9 Ω -1 cm -1 . Electron-beam exposure of P3OT films containing 7 wt % of N-hydroxysuccinimide (NHS) functionalized perfluorophenyl azide 2 resulted in the incorporation of the NHS functional groups in the polymer, as well as cross-linking. The functionalized submicron structures were found to be weakly fluorescent under fluorescein excitation (450-490 nm), but after treatment with a solution of 5-(aminoacetamido)fluorescein in ethanol the structures became strongly fluorescent. 27 refs., 3 figs

  7. Resonances in a two-dimensional electron waveguide with a single δ-function scatterer

    International Nuclear Information System (INIS)

    Boese, Daniel; Lischka, Markus; Reichl, L. E.

    2000-01-01

    We study the conductance properties of a straight two-dimensional electron waveguide with an s-like scatterer modeled by a single δ-function potential with a finite number of modes. Even such a simple system exhibits interesting resonance phenomena. These resonances are explained in terms of quasibound states both by using a direct solution of the Schroedinger equation and by studying the Green's function of the system. Using the Green's function we calculate the survival probability as well as the power absorption, and show the influence of the quasibound states on these two quantities. (c) 2000 The American Physical Society

  8. 2nd derivatives of the electronic energy in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Dam, H. van

    2001-08-01

    This document details the equations needed to implement the calculation of vibrational frequencies within the density functional formalism of electronic structure theory. This functionality has been incorporated into the CCP1 DFT module and the required changes to the application programmers interface are outlined. Throughout it is assumed that an implementation of Hartree-Fock vibrational frequencies is available that can be modified to incorporate the density functional formalism. Employing GAMESS-UK as an example the required changes to the Hartree-Fock code are outlined. (author)

  9. Beyond the Hubble Constant

    Science.gov (United States)

    1995-08-01

    function (the Hubble relation) of the distance to the object. [3] A supernova at redshift 0.3 was found some years ago at ESO during an earlier search programme (Noergaard-Nielsen et al., Nature, Vol. 339, page 523, 1989) and before now the most distant known supernova was located in a galaxy at redshift 0.458 (Perlmutter et al., Astrophysical Journal, Vol. 440, Page L41, 1995) [4] For comparison, a Type Ia supernova at maximum brightness emits nearly 6,000 million times more light than the Sun. [5] The brighter the supernova at a given redshift is at maximum, the larger is q0. APPENDIX: Messages From the Deceleration Parameter q0 A determination of the deceleration parameter q0 by means of astronomical observations is important because it will allow us to choose between the various current theories of the evolution of the Universe, or at least to eliminate some of them as impossible. If the value turns of to be small, e.g. q0 ~ 0, then there has been only a small decrease (deceleration) of the universal expansion in the past. In this case, a galaxy's velocity does not change much with time and the actual distance is very nearly as indicated from the Hubble relation. Should, however, the value of q0 be significantly larger, then a galaxy's velocity would have been larger in the past than it is now. The velocity we now measure would therefore be ``too high'' (since it refers to the time the light was emitted from the galaxy), and the distance obtained by dividing with the Hubble constant will be too large. The value of q0 is proportional to the total amount of matter in the Universe. A measurement of q0 will establish limits for the amount of ``missing matter'', i.e. the ``invisible'' matter which cannot be directly observed with current observational techniques and which is believed to be the dominant mass component. If q0 is near 0, the expansion of the Universe will continue unabated (the Universe is ``open''). If, however, q0 is larger than 0.5, then the expansion will

  10. International Workshop on Electronic Density Functional Theory : Recent Progress and New Directions

    CERN Document Server

    Vignale, Giovanni; Das, Mukunda

    1998-01-01

    This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on r...

  11. Nonlocal exchange and kinetic-energy density functionals for electronic systems

    International Nuclear Information System (INIS)

    Glossman, M.D.; Rubio, A.; Balbas, L.C.; Alonso, J.A.

    1992-01-01

    The nonlocal weighted density approximation (WDA) to the exchange and kinetic-energy functionals of many electron systems proposed several years ago by Alonso and Girifalco is used to compute, within the framework of density functional theory, the ground-state electronic density and total energy of noble gas atoms and of neutral jellium-like sodium clusters containing up to 500 atoms. These results are compared with analogous calculations using the well known Thomas-Fermi-Weizsacker-Dirac (TFWD) approximations for the kinetic (TFW) and exchange (D) energy density functionals. An outstanding improvement of the total and exchange energies, of the density at the nucleus and of the expectation values is obtained for atoms within the WDA scheme. For sodium clusters the authors notice a sizeable contribution of the nonlocal effects to the total energy and to the density profiles. In the limit of very large clusters these effects should affect the surface energy of the bulk metal

  12. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    International Nuclear Information System (INIS)

    Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-01-01

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate

  13. Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

    Science.gov (United States)

    Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

    2015-03-01

    We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

  14. A Concept for Measuring Electron Distribution Functions Using Collective Thomson Scattering

    Science.gov (United States)

    Milder, A. L.; Froula, D. H.

    2017-10-01

    A.B. Langdon proposed that stable non-Maxwellian distribution functions are realized in coronal inertial confinement fusion plasmas via inverse bremsstrahlung heating. For Zvosc2 Zvosc2 vth2 > 1 , vth2 > 1 , the inverse bremsstrahlung heating rate is sufficiently fast to compete with electron-electron collisions. This process preferentially heats the subthermal electrons leading to super-Gaussian distribution functions. A method to identify the super-Gaussian order of the distribution functions in these plasmas using collective Thomson scattering will be proposed. By measuring the collective Thomson spectra over a range of angles the density, temperature and super-Gaussian order can be determined. This is accomplished by fitting non-Maxwellian distribution data with a super-Gaussian model; in order to match the density and electron temperature to within 10%, the super-Gaussian order must be varied. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

  15. Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

    Science.gov (United States)

    Rudberg, Elias

    2012-02-01

    Self-consistency-based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the Protein Data Bank. It is found that in many cases such calculations do not converge due to vanishing HOMO-LUMO gaps. A sequence of polyproline I helix molecules is also studied and it is found that self-consistency calculations using pure functionals fail to converge for helices longer than six proline units. Since the computed gap is strongly correlated to the fraction of Hartree-Fock exchange, test calculations using both pure and hybrid density functionals are reported. The tested methods include the pure functionals BLYP, PBE and LDA, as well as Hartree-Fock and the hybrid functionals BHandHLYP, B3LYP and PBE0. The effect of including solvent molecules in the calculations is studied, and it is found that the inclusion of explicit solvent molecules around the protein fragment in many cases gives a larger gap, but that convergence problems due to vanishing gaps still occur in calculations with pure functionals. In order to achieve converged results, some modeling of the charge distribution of solvent water molecules outside the electronic structure calculation is needed. Representing solvent water molecules by a simple point charge distribution is found to give non-vanishing HOMO-LUMO gaps for the tested protein-like systems also for pure functionals.

  16. Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

    International Nuclear Information System (INIS)

    Rudberg, Elias

    2012-01-01

    Self-consistency-based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the Protein Data Bank. It is found that in many cases such calculations do not converge due to vanishing HOMO-LUMO gaps. A sequence of polyproline I helix molecules is also studied and it is found that self-consistency calculations using pure functionals fail to converge for helices longer than six proline units. Since the computed gap is strongly correlated to the fraction of Hartree-Fock exchange, test calculations using both pure and hybrid density functionals are reported. The tested methods include the pure functionals BLYP, PBE and LDA, as well as Hartree-Fock and the hybrid functionals BHandHLYP, B3LYP and PBE0. The effect of including solvent molecules in the calculations is studied, and it is found that the inclusion of explicit solvent molecules around the protein fragment in many cases gives a larger gap, but that convergence problems due to vanishing gaps still occur in calculations with pure functionals. In order to achieve converged results, some modeling of the charge distribution of solvent water molecules outside the electronic structure calculation is needed. Representing solvent water molecules by a simple point charge distribution is found to give non-vanishing HOMO-LUMO gaps for the tested protein-like systems also for pure functionals. (fast track communication)

  17. Constant strength fuel-fuel cell

    International Nuclear Information System (INIS)

    Vaseen, V.A.

    1980-01-01

    A fuel cell is an electrochemical apparatus composed of both a nonconsumable anode and cathode; and electrolyte, fuel oxidant and controls. This invention guarantees the constant transfer of hydrogen atoms and their respective electrons, thus a constant flow of power by submergence of the negative electrode in a constant strength hydrogen furnishing fuel; when said fuel is an aqueous absorbed hydrocarbon, such as and similar to ethanol or methnol. The objective is accomplished by recirculation of the liquid fuel, as depleted in the cell through specific type membranes which pass water molecules and reject the fuel molecules; thus concentrating them for recycle use

  18. Counterintuitive electron localisation from density-functional theory with polarisable solvent models

    Energy Technology Data Exchange (ETDEWEB)

    Dale, Stephen G., E-mail: sdale@ucmerced.edu [Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States); Johnson, Erin R., E-mail: erin.johnson@dal.ca [Department of Chemistry, Dalhousie University, 6274 Coburg Road, Halifax, Nova Scotia B3H 4R2 (Canada)

    2015-11-14

    Exploration of the solvated electron phenomena using density-functional theory (DFT) generally results in prediction of a localised electron within an induced solvent cavity. However, it is well known that DFT favours highly delocalised charges, rendering the localisation of a solvated electron unexpected. We explore the origins of this counterintuitive behaviour using a model Kevan-structure system. When a polarisable-continuum solvent model is included, it forces electron localisation by introducing a strong energetic bias that favours integer charges. This results in the formation of a large energetic barrier for charge-hopping and can cause the self-consistent field to become trapped in local minima thus converging to stable solutions that are higher in energy than the ground electronic state. Finally, since the bias towards integer charges is caused by the polarisable continuum, these findings will also apply to other classical polarisation corrections, as in combined quantum mechanics and molecular mechanics (QM/MM) methods. The implications for systems beyond the solvated electron, including cationic DNA bases, are discussed.

  19. Monte Carlo study of the effective Sherman function for electron polarimetry

    International Nuclear Information System (INIS)

    Drągowski, M.; Włodarczyk, M.; Weber, G.; Ciborowski, J.; Enders, J.; Fritzsche, Y.; Poliszczuk, A.

    2016-01-01

    The PEBSI Monte Carlo simulation was upgraded towards usefulness for electron Mott polarimetry. The description of Mott scattering was improved and polarisation transfer in Møller scattering was included in the code. An improved agreement was achieved between the simulation and available experimental data for a 100 keV polarised electron beam scattering off gold foils of various thicknesses. The dependence of the effective Sherman function on scattering angle and target thickness, as well as the method of finding optimal conditions for Mott polarimetry measurements were analysed.

  20. 6-Electron exchange function as a simple estimator of aromaticity in large polyaromatic hydrocarbons

    Science.gov (United States)

    Mandado, Marcos; Mosquera, Ricardo A.

    2009-02-01

    The 6-electron exchange function (6-EEF) is defined and calculated for a series of large polyaromatic hydrocarbons (PAHs). It is shown that the 6-EEF, computed at selected points in space, is able to reproduce in PAHs the same relative values as the multicenter electron delocalization indices with an affordable computational cost and without using any definition of the atom in the molecule. Calculations for a series of D 6h PAHs ranging from C 6H 6 to C 216H 36 are performed. The results can be extrapolated to even larger PAHs and allow predicting the behaviour of a benzene ring in an infinite sheet of graphite.

  1. Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit

    Science.gov (United States)

    Jerabek, Paul; Schuetrumpf, Bastian; Schwerdtfeger, Peter; Nazarewicz, Witold

    2018-02-01

    Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the 7 p electronic shell becomes so large (˜10 eV ) that Og is expected to show uniform-gas-like behavior in the valence region with a rather large dipole polarizability compared to the lighter rare gas elements. The nucleon localization in Og is also predicted to undergo a transition to the Thomas-Fermi gas behavior in the valence region. This effect, particularly strong for neutrons, is due to the high density of single-particle orbitals.

  2. Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory

    Science.gov (United States)

    Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

    2018-04-01

    We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.

  3. The structural and electronic properties of monovalent sidewall functionalized double-walled carbon nanotubes

    International Nuclear Information System (INIS)

    Jalili, Seifollah; Jamali, Maryam

    2012-01-01

    Highlights: ► (6,0)-(13,0) DWCNT, built from (6,0) and (13,0) SWCNTs, is a metallic nanotubes. ► NH 2 /(6,0)-(13,0) and COOH/(6,0)-(13,0) is semimetal and semiconductor, respectively. ► In NH 2 /(6,0)-(13,0) electrons transferred mainly from inner tube to NH 2 group. - Abstract: The structural and electronic properties of (6,0)-(13,0) double-walled carbon nanotubes (DWCNTs) and monovalent sidewall functionalized DWCNTs with –NH 2 and –COOH groups were studied using density functional theory. The results show that pure (6,0)-(13,0) DWCNTs are metallic. However, by functionalizing a DWCNT, local distortions are induced in the outer tube sidewall along the radial direction. The resulting structures, NH 2 /(6,0)-(13,0) and COOH/(6,0)-(13,0) DWCNTs, exhibit significant structural changes, and are semimetal with no energy gap and semiconducting with a small energy gap, respectively. In NH 2 /(6,0)-(13,0) DWCNTs, new electronic states are created and distributed on the outer wall and NH 2 group by electron transfer from the inner tube to the NH 2 group. In COOH/(6,0)-(13,0) DWCNTs, new states are created and distributed on the inner wall, but there is insignificant charge transfer between the inner tube and the COOH group. These results confirm that local atomic structural distortion on DWCNTs caused by sidewall functionalization can modify the electronic structures of DWCNTs.

  4. Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Xuewen, E-mail: xuxuewen@hebut.edu.cn [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Fu, Kun [School of Computer Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Li, Lanlan; Lu, Zunming; Zhang, Xinghua; Fan, Ying; Lin, Jing; Liu, Guodong; Luo, Hongzhi; Tang, Chengchun [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)

    2013-06-15

    We systematically investigated the crystal structure, stability, elastic properties, chemical bonding and electronic properties of the early-transition-metal monoborides (TMBs, where TM=Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Mo, and W) using the ab initio calculations based on the density functional theory. The results indicated that all 11 TMBs crystallized to a CrB-type structure are thermodynamically and mechanically stable. The elastic constants were calculated using the finite strain method. The correlation between the electronic structure and elastic properties was discussed. YB was found to have high machinability (B/C{sub 44}=1.73) and low hardness (C{sub 44}=43 GPa). The weak interaction between the interleaved yttrium planes and weak pd bonding resulted in the good machinability of YB.

  5. Electron velocity distribution function in a plasma with temperature gradient and in the presence of suprathermal electrons: application to incoherent-scatter plasma lines

    Directory of Open Access Journals (Sweden)

    P. Guio

    Full Text Available The plasma dispersion function and the reduced velocity distribution function are calculated numerically for any arbitrary velocity distribution function with cylindrical symmetry along the magnetic field. The electron velocity distribution is separated into two distributions representing the distribution of the ambient electrons and the suprathermal electrons. The velocity distribution function of the ambient electrons is modelled by a near-Maxwellian distribution function in presence of a temperature gradient and a potential electric field. The velocity distribution function of the suprathermal electrons is derived from a numerical model of the angular energy flux spectrum obtained by solving the transport equation of electrons. The numerical method used to calculate the plasma dispersion function and the reduced velocity distribution is described. The numerical code is used with simulated data to evaluate the Doppler frequency asymmetry between the up- and downshifted plasma lines of the incoherent-scatter plasma lines at different wave vectors. It is shown that the observed Doppler asymmetry is more dependent on deviation from the Maxwellian through the thermal part for high-frequency radars, while for low-frequency radars the Doppler asymmetry depends more on the presence of a suprathermal population. It is also seen that the full evaluation of the plasma dispersion function gives larger Doppler asymmetry than the heat flow approximation for Langmuir waves with phase velocity about three to six times the mean thermal velocity. For such waves the moment expansion of the dispersion function is not fully valid and the full calculation of the dispersion function is needed.

    Key words. Non-Maxwellian electron velocity distribution · Incoherent scatter plasma lines · EISCAT · Dielectric response function

  6. Electron velocity distribution function in a plasma with temperature gradient and in the presence of suprathermal electrons: application to incoherent-scatter plasma lines

    Directory of Open Access Journals (Sweden)

    P. Guio

    1998-10-01

    Full Text Available The plasma dispersion function and the reduced velocity distribution function are calculated numerically for any arbitrary velocity distribution function with cylindrical symmetry along the magnetic field. The electron velocity distribution is separated into two distributions representing the distribution of the ambient electrons and the suprathermal electrons. The velocity distribution function of the ambient electrons is modelled by a near-Maxwellian distribution function in presence of a temperature gradient and a potential electric field. The velocity distribution function of the suprathermal electrons is derived from a numerical model of the angular energy flux spectrum obtained by solving the transport equation of electrons. The numerical method used to calculate the plasma dispersion function and the reduced velocity distribution is described. The numerical code is used with simulated data to evaluate the Doppler frequency asymmetry between the up- and downshifted plasma lines of the incoherent-scatter plasma lines at different wave vectors. It is shown that the observed Doppler asymmetry is more dependent on deviation from the Maxwellian through the thermal part for high-frequency radars, while for low-frequency radars the Doppler asymmetry depends more on the presence of a suprathermal population. It is also seen that the full evaluation of the plasma dispersion function gives larger Doppler asymmetry than the heat flow approximation for Langmuir waves with phase velocity about three to six times the mean thermal velocity. For such waves the moment expansion of the dispersion function is not fully valid and the full calculation of the dispersion function is needed.Key words. Non-Maxwellian electron velocity distribution · Incoherent scatter plasma lines · EISCAT · Dielectric response function

  7. Uncertainty in Measurement: A Review of Monte Carlo Simulation Using Microsoft Excel for the Calculation of Uncertainties Through Functional Relationships, Including Uncertainties in Empirically Derived Constants

    Science.gov (United States)

    Farrance, Ian; Frenkel, Robert

    2014-01-01

    The Guide to the Expression of Uncertainty in Measurement (usually referred to as the GUM) provides the basic framework for evaluating uncertainty in measurement. The GUM however does not always provide clearly identifiable procedures suitable for medical laboratory applications, particularly when internal quality control (IQC) is used to derive most of the uncertainty estimates. The GUM modelling approach requires advanced mathematical skills for many of its procedures, but Monte Carlo simulation (MCS) can be used as an alternative for many medical laboratory applications. In particular, calculations for determining how uncertainties in the input quantities to a functional relationship propagate through to the output can be accomplished using a readily available spreadsheet such as Microsoft Excel. The MCS procedure uses algorithmically generated pseudo-random numbers which are then forced to follow a prescribed probability distribution. When IQC data provide the uncertainty estimates the normal (Gaussian) distribution is generally considered appropriate, but MCS is by no means restricted to this particular case. With input variations simulated by random numbers, the functional relationship then provides the corresponding variations in the output in a manner which also provides its probability distribution. The MCS procedure thus provides output uncertainty estimates without the need for the differential equations associated with GUM modelling. The aim of this article is to demonstrate the ease with which Microsoft Excel (or a similar spreadsheet) can be used to provide an uncertainty estimate for measurands derived through a functional relationship. In addition, we also consider the relatively common situation where an empirically derived formula includes one or more ‘constants’, each of which has an empirically derived numerical value. Such empirically derived ‘constants’ must also have associated uncertainties which propagate through the functional

  8. Production in constant evolution

    International Nuclear Information System (INIS)

    Lozano, T.

    2009-01-01

    The Cofrentes Nuclear Power Plant now has 25 years of operation behind it: a quarter century adding value and demonstrating the reasons why it is one of the most important energy producing facilities in the Spanish power market. Particularly noteworthy is the enterprising spirit of the plant, which has strived to continuously improve with the large number of modernization projects that it has undertaken over the past 25 years. The plant has constantly evolved thanks to the amount of investments made to improve safety and reliability and the perseverance to stay technologically up to date. Efficiency, training and teamwork have been key to the success of the plant over these 25 years of constant change and progress. (Author)

  9. Density-density functionals and effective potentials in many-body electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, Fernando A.; Kent, Paul R.

    2008-01-01

    We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

  10. Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.

    Science.gov (United States)

    Plasser, Felix; Ruckenbauer, Matthias; Mai, Sebastian; Oppel, Markus; Marquetand, Philipp; González, Leticia

    2016-03-08

    A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented.

  11. Is the sun constant

    International Nuclear Information System (INIS)

    Blake, J.B.; Dearborn, D.S.P.

    1979-01-01

    Small fluctuations in the solar constant can occur on timescales much shorter than the Kelvin time. Changes in the ability of convection to transmit energy through the superadiabatic and transition regions of the convection zone cause structure adjustments which can occur on a time scale of days. The bulk of the convection zone reacts to maintain hydrostatic equilibrium (though not thermal equilibrium) and causes a luminosity change. While small radius variations will occur, most of the change will be seen in temperature

  12. Stabilized power constant alimentation

    International Nuclear Information System (INIS)

    Roussel, L.

    1968-06-01

    The study and realization of a stabilized power alimentation variable from 5 to 100 watts are described. In order to realize a constant power drift of Lithium compensated diodes, we have searched a 1 per cent precision of regulation and a response time minus than 1 sec. Recent components like Hall multiplicator and integrated amplifiers give this possibility and it is easy to use permutable circuits. (author) [fr

  13. Analysis and optimization with ecological objective function of irreversible single resonance energy selective electron heat engines

    International Nuclear Information System (INIS)

    Zhou, Junle; Chen, Lingen; Ding, Zemin; Sun, Fengrui

    2016-01-01

    Ecological performance of a single resonance ESE heat engine with heat leakage is conducted by applying finite time thermodynamics. By introducing Nielsen function and numerical calculations, expressions about power output, efficiency, entropy generation rate and ecological objective function are derived; relationships between ecological objective function and power output, between ecological objective function and efficiency as well as between power output and efficiency are demonstrated; influences of system parameters of heat leakage, boundary energy and resonance width on the optimal performances are investigated in detail; a specific range of boundary energy is given as a compromise to make ESE heat engine system work at optimal operation regions. Comparing performance characteristics with different optimization objective functions, the significance of selecting ecological objective function as the design objective is clarified specifically: when changing the design objective from maximum power output into maximum ecological objective function, the improvement of efficiency is 4.56%, while the power output drop is only 2.68%; when changing the design objective from maximum efficiency to maximum ecological objective function, the improvement of power output is 229.13%, and the efficiency drop is only 13.53%. - Highlights: • An irreversible single resonance energy selective electron heat engine is studied. • Heat leakage between two reservoirs is considered. • Power output, efficiency and ecological objective function are derived. • Optimal performance comparison for three objective functions is carried out.

  14. Universe of constant

    Science.gov (United States)

    Yongquan, Han

    2016-10-01

    The ideal gas state equation is not applicable to ordinary gas, it should be applied to the Electromagnetic ``gas'' that is applied to the radiation, the radiation should be the ultimate state of matter changes or initial state, the universe is filled with radiation. That is, the ideal gas equation of state is suitable for the Singular point and the universe. Maybe someone consider that, there is no vessel can accommodate radiation, it is because the Ordinary container is too small to accommodate, if the radius of your container is the distance that Light through an hour, would you still think it can't accommodates radiation? Modern scientific determinate that the radius of the universe now is about 1027 m, assuming that the universe is a sphere whose volume is approximately: V = 4.19 × 1081 cubic meters, the temperature radiation of the universe (cosmic microwave background radiation temperature of the universe, should be the closest the average temperature of the universe) T = 3.15k, radiation pressure P = 5 × 10-6 N / m 2, according to the law of ideal gas state equation, PV / T = constant = 6 × 1075, the value of this constant is the universe, The singular point should also equal to the constant Author: hanyongquan

  15. Double-continuum wave functions and double-photoionization cross sections of two-electron systems

    International Nuclear Information System (INIS)

    Tiwary, S.N.

    1996-09-01

    The present review briefly presents the growing experimental as well as theoretical interests in recent years in the double-continuum wave functions and double-photoionization cross sections of two-electron systems. The validity of existing double-continuum wave functions is analyzed and the importance of electronic correlations in both the initial as well as final states wave functions involved in the transition amplitude for double-photoionization process is demonstrated. At present, we do not have comprehensive and practical double-continuum wave functions which account the full correlation of two-electron in the continuum. Basic difficulties in making accurate theoretical calculations of double ionization by a single high energy photon especially in the vicinity of the threshold, where the correlation plays an important role, are discussed. Illuminating, illustrative and representative examples are presented in order to show the present status and the progress in this field. Future challenges and directions, in high-precision double-photoionization cross sections calculations, have been discussed and suggested. (author). 133 refs, 9 figs

  16. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

    Science.gov (United States)

    Motamarri, Phani; Gavini, Vikram

    2018-04-01

    We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

  17. Electron work function of metallic surfaces, covered with by metal adatoms, and two-dimensional structure of adlayer

    International Nuclear Information System (INIS)

    Rudnitskij, L.A.

    1986-01-01

    Change in electron work function during metal adatom (Ti, W, Ag, Au) adsorption on different tungsten surfaces in ''polycrystalline'' and epitaxial types of adsorpted layers is studied. Calculational and experimental dependences of work function change on coating thickness are built

  18. Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions

    International Nuclear Information System (INIS)

    Thompson, K.; Martinez, T.J.

    1999-01-01

    We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics

  19. The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups

    Science.gov (United States)

    Baryshnikov, G. V.; Minaeva, V. A.; Minaev, B. F.; Grigoras, M.

    2018-01-01

    We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the alternation of single, double, and triple bonds in accordance with the character of bonding and antibonding in the lowest vacant molecular orbital. The gradual introduction of additional phenylethynyl groups does not cause frequency shifts in the IR spectra of the molecules under study, but significantly affects the intensity of the corresponding IR bands. A similar effect is also observed in the electronic-absorption spectra of these compounds. This can be used for optical tuning of triphenylamines as promising materials for organic light-emitting diodes and solar cells.

  20. Comparison between static LFC and Mermin dielectric functions on proton stopping in a degenerate electron gas

    Energy Technology Data Exchange (ETDEWEB)

    Barriga-Carrasco, Manuel D. [E.T.S.I. Industriales, Universisdad de Castilla La Mancha, Ciudad Real E13071 (Spain)], E-mail: ManuelD.Barriga@uclm.es

    2009-07-11

    If plasmas are considered fully ionized, the electronic stopping of a charged particle that traverses them will only be due to free electrons. This stopping can be obtained in first view through random phase approximation (RPA). However, free electrons interact between them affecting the stopping. These interactions can be taken into account in the dielectric formalism in two different ways: the local field correction (LFC) and the Mermin dielectric functions. LFC produces an enhancement in stopping before the maximum and recovers the RPA values just after it. The Mermin method also produces first a high increase at very low energies, then a small enhancement at low energies and finally decreases below RPA values before and after the maximum. Differences between the two methods are very important at very low energies and 30% around the stopping maximum.

  1. Comparison between static LFC and Mermin dielectric functions on proton stopping in a degenerate electron gas

    International Nuclear Information System (INIS)

    Barriga-Carrasco, Manuel D.

    2009-01-01

    If plasmas are considered fully ionized, the electronic stopping of a charged particle that traverses them will only be due to free electrons. This stopping can be obtained in first view through random phase approximation (RPA). However, free electrons interact between them affecting the stopping. These interactions can be taken into account in the dielectric formalism in two different ways: the local field correction (LFC) and the Mermin dielectric functions. LFC produces an enhancement in stopping before the maximum and recovers the RPA values just after it. The Mermin method also produces first a high increase at very low energies, then a small enhancement at low energies and finally decreases below RPA values before and after the maximum. Differences between the two methods are very important at very low energies and 30% around the stopping maximum.

  2. Electron and ion energy distribution functions in slide-away regime of TRIAM-1 tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Kazuo; Satoh, Takemichi; Toi, Kazuo; Hiraki, Naoji; Nakamura, Yukio; Itoh, Satoshi

    1983-02-01

    The plasma properties, and the electron and ion energy distribution functions in particular, are studied in the slide-away regime of the TRIAM-1 tokamak, with the streaming parameter averaged over the plasma cross-section being varied up to 0.4. In the range >= 0.1, the soft X-ray spectrum has a tail component, and the electrical resistivity derived from the loop voltage/plasma current characteristics is lower than the Spitzer-Harm resistivity, which is estimated from the experimentally-obtained Zsub(eff)-value, electron temperature and electron density. Anomalous ion heating, however, does not occur, and the ion temperature agrees well with Artsimovich's scaling law.

  3. On the constants for some Sobolev imbeddings

    Directory of Open Access Journals (Sweden)

    Pizzocchero Livio

    2001-01-01

    Full Text Available We consider the imbedding inequality is the Sobolev space (or Bessel potential space of type and (integer or fractional order . We write down upper bounds for the constants , using an argument previously applied in the literature in particular cases. We prove that the upper bounds computed in this way are in fact the sharp constants if , , and exhibit the maximising functions. Furthermore, using convenient trial functions, we derive lower bounds on for in many cases these are close to the previous upper bounds, as illustrated by a number of examples, thus characterizing the sharp constants with little uncertainty.

  4. The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study

    International Nuclear Information System (INIS)

    Cao Fenglei; Ji Yuemeng; Zhao Cunyuan; Ren Wei

    2009-01-01

    The reaction behavior of the chemical modification of boron nitride nanotubes (BNNTs) with ammonia plasmas has been investigated by density functional theory (DFT) calculations. Unlike previously studied functionalization with NH 3 and amino functional groups, we found that NH 2 * radicals involved in the ammonia plasmas can be covalently incorporated to BNNTs through a strong single B-N bond. Subsequently, the H * radicals also involved in the ammonia plasmas would prefer to combine with the N atoms neighboring the NH 2 -functionalized B atoms. Our study revealed that this reaction behavior can be elucidated using the frontier orbital theory. The calculated band structures and density of states (DOS) indicate that this modification is an effective method to modulate the electronic properties of BNNTs. We have discussed various defects on the surface of BNNTs generated by collisions of N 2 + ions. For most defects considered, the reactivity of the functionalization of BNNTs with NH 2 * are enhanced. Our conclusions are independent of the chirality, and the diameter dependence of the reaction energies is presented.

  5. Electron energy distribution function in the divertor region of the COMPASS tokamak during neutral beam injection heating

    Science.gov (United States)

    Hasan, E.; Dimitrova, M.; Havlicek, J.; Mitošinková, K.; Stöckel, J.; Varju, J.; Popov, Tsv K.; Komm, M.; Dejarnac, R.; Hacek, P.; Panek, R.; the COMPASS Team

    2018-02-01

    This paper presents the results from swept probe measurements in the divertor region of the COMPASS tokamak in D-shaped, L-mode discharges, with toroidal magnetic field BT = 1.15 T, plasma current Ip = 180 kA and line-average electron densities varying from 2 to 8×1019 m-3. Using neutral beam injection heating, the electron energy distribution function is studied before and during the application of the beam. The current-voltage characteristics data are processed using the first-derivative probe technique. This technique allows one to evaluate the plasma potential and the real electron energy distribution function (respectively, the electron temperatures and densities). At the low average electron density of 2×1019 m-3, the electron energy distribution function is bi-Maxwellian with a low-energy electron population with temperatures 4-6 eV and a high-energy electron group 12-25 eV. As the line-average electron density is increased, the electron temperatures decrease. At line-average electron densities above 7×1019 m-3, the electron energy distribution function is found to be Maxwellian with a temperature of 6-8.5 eV. The effect of the neutral beam injection heating power in the divertor region is also studied.

  6. Effects of non-Maxwellian electron velocity distribution function on two-stream instability in low-pressure discharges

    International Nuclear Information System (INIS)

    Sydorenko, D.; Smolyakov, A.; Kaganovich, I.; Raitses, Y.

    2007-01-01

    Electron emission from discharge chamber walls is important for plasma maintenance in many low-pressure discharges. The electrons emitted from the walls are accelerated by the sheath electric field and are injected into the plasma as an electron beam. Penetration of this beam through the plasma is subject to the two-stream instability, which tends to slow down the beam electrons and heat the plasma electrons. In the present paper, a one-dimensional particle-in-cell code is used to simulate these effects both in a collisionless plasma slab with immobile ions and in a cross-field discharge of a Hall thruster. The two-stream instability occurs if the total electron velocity distribution function of the plasma-beam system is a nonmonotonic function of electron speed. Low-pressure plasmas can be depleted of electrons with energy above the plasma potential. This study reveals that under such conditions the two-stream instability depends crucially on the velocity distribution function of electron emission. It is shown that propagation of the secondary electron beams in Hall thrusters may be free of the two-stream instability if the velocity distribution of secondary electron emission is a monotonically decaying function of speed. In this case, the beams propagate between the walls with minimal loss of the beam current and the secondary electron emission does not affect the thruster plasma properties

  7. Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation.

    Science.gov (United States)

    Andrés, Juan; Berski, Sławomir; Silvi, Bernard

    2016-07-07

    Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between the traditional chemical concepts and the quantum mechanical ones. The present work examines the detailed chemical insights that have been generated through 100 years of work worldwide on G. N. Lewis's ground breaking paper on The Atom and the Molecule (Lewis, G. N. The Atom and the Molecule, J. Am. Chem. Soc. 1916, 38, 762-785), with a focus on how the determination of reaction mechanisms can be reached applying the bonding evolution theory (BET), emphasizing how curly arrows meet electron density transfers in chemical reaction mechanisms and how the Lewis structure can be recovered. BET that combines the topological analysis of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool providing insight into molecular mechanisms of chemical rearrangements. In agreement with physical laws and quantum theoretical insights, BET can be considered as an appropriate tool to tackle chemical reactivity with a wide range of possible applications. Likewise, the present approach retrieves the classical curly arrows used to describe the rearrangements of chemical bonds for a given reaction mechanism, providing detailed physical grounds for this type of representation. The ideas underlying the valence-shell-electron pair-repulsion (VSEPR) model applied to non-equilibrium geometries provide simple chemical explanations of density transfers. For a given geometry around a central atom, the arrangement of the electronic domain may comply or not with the VSEPR rules according with the valence shell population of the considered atom. A deformation yields arrangements which are either VSEPR defective (at least a domain is missing to match the VSEPR arrangement corresponding to the geometry of the ligands), VSEPR compliant

  8. Low-lying electronic states of the OH radical: potential energy curves, dipole moment functions, and transition probabilities

    Energy Technology Data Exchange (ETDEWEB)

    Qin, X.; Zhang, S. D. [Qufu Normal University, Qufu (China)

    2014-12-15

    The six doublet and the two quartet electronic states ({sup 2}Σ{sup +}(2), {sup 2}Σ{sup -}, {sup 2}Π(2), {sup 2}Δ, {sup 4}Σ{sup -}, and {sup 4}Π) of the OH radical have been studied using the multi-reference configuration interaction (MRCI) method where the Davidson correction, core-valence interaction and relativistic effect are considered with large basis sets of aug-cc-pv5z, aug-cc-pcv5z, and cc-pv5z-DK, respectively. Potential energy curves (PECs) and dipole moment functions are also calculated for these states for internuclear distances ranging from 0.05 nm to 0.80 nm. All possible vibrational levels and rotational constants for the bound state X{sup 2}Π and A{sup 2}Σ{sup +} of OH are predicted by numerical solving the radial Schroedinger equation through the Level program, and spectroscopic parameters, which are in good agreements with experimental results, are obtained. Transition dipole moments between the ground state X{sup 2}Π and other excited states are also computed using MRCI, and the transition probability, lifetime, and Franck-Condon factors for the A{sup 2}Σ{sup +} - X{sup 2}Π transition are discussed and compared with existing experimental values.

  9. Kinetic transverse dispersion relation for relativistic magnetized electron-positron plasmas with Maxwell-Jüttner velocity distribution functions

    Energy Technology Data Exchange (ETDEWEB)

    López, Rodrigo A. [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción (Chile); Moya, Pablo S. [NASA Goddard Space Flight Center, Heliophysics Science Division, Geospace Physics Laboratory, Mail Code 673, Greenbelt, Maryland 20771 (United States); Department of Physics, Catholic University of America, Washington DC, DC 20064 (United States); Muñoz, Víctor [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Viñas, Adolfo F. [NASA Goddard Space Flight Center, Heliophysics Science Division, Geospace Physics Laboratory, Mail Code 673, Greenbelt, Maryland 20771 (United States); Valdivia, J. Alejandro [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Santiago (Chile)

    2014-09-15

    We use a kinetic treatment to study the linear transverse dispersion relation for a magnetized isotropic relativistic electron-positron plasma with finite relativistic temperature. The explicit linear dispersion relation for electromagnetic waves propagating along a constant background magnetic field is presented, including an analytical continuation to the whole complex frequency plane for the case of Maxwell-Jüttner velocity distribution functions. This dispersion relation is studied numerically for various temperatures. For left-handed solutions, the system presents two branches, the electromagnetic ordinary mode and the Alfvén mode. In the low frequency regime, the Alfvén branch has two dispersive zones, the normal zone (where ∂ω/∂k > 0) and an anomalous zone (where ∂ω/∂k < 0). We find that in the anomalous zone of the Alfvén branch, the electromagnetic waves are damped, and there is a maximum wave number for which the Alfvén branch is suppressed. We also study the dependence of the Alfvén velocity and effective plasma frequency with the temperature. We complemented the analytical and numerical approaches with relativistic full particle simulations, which consistently agree with the analytical results.

  10. Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

    Science.gov (United States)

    Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

    2017-12-01

    We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

  11. Calculation of the nonlinear relativistic Thomson scattering fields and Its application to electron distribution function diagnostic

    Science.gov (United States)

    Guasp, J.; Pastor, I.; Álvarez-Estrada, R. F.; Castejón, F.

    2015-02-01

    Analytical results obtained recently of the ab-initio classical incoherent Thomson Scattering (TS) spectrum from a single-electron (Alvarez-Estrada et al 2012 Phys. Plasmas 19 062302) have been numerically implemented in a paralelized code to efficiently compute the TS emission from a given electron distribution function, irrespective of its characteristics and/or the intensity of the incoming radiation. These analytical results display certain differences, when compared with other authors, in the general case of incoming linearly and circularly polarized radiation and electrons with arbitrary initial directions. We regard such discrepancies and the ubiquitous interest in TS as motivations for this work. Here, we implement some analytical advances (like generalized Bessel functions for incoming linearly polarized radiation) in TS. The bulk of this work reports on the efficient computation of TS spectra (based upon our analytical approach), for an electron population having an essentially arbitrary distribution function and for both incoming linearly and circularly polarized radiation. A detailed comparison between the present approach and a previous Monte Carlo one (Pastor et al 2011 Nuclear Fusion 51 043011), dealing with the ab-initio computation of TS spectra, is reported. Both approaches are shown to fully agree with each other. As key computational improvements, the analytical technique yields a × 30 to × 100 gain in computation time and is a very flexible tool to compute the scattered spectrum and eventually the scattered electromagnetic fields in the time domain. The latter are computed explicitly here for the first time, as far as we know. Scaling laws for the power integrated over frequency versus initial kinetic energy are studied for the case of isotropic and monoenergetic electron distribution functions and their potential application as diagnostic tools for high-energy populations is briefly discussed. Finally, we discuss the application of these

  12. Ferrocene-Functionalized Graphene Oxide Nanosheets: Efficient Electronic Communication between Ferrocene Centers across Graphene Nanosheets

    International Nuclear Information System (INIS)

    Lu, Yizhong; Jiang, Yuanyuan; Wu, Haibin; Chen, Wei

    2015-01-01

    Highlights: • Graphene oxide (GO) nanosheets functionalized with ferrocenyl moieties (GO-Fc) are fabricated. • GO-Fc shows efficient electronic communication between ferrocene centers. • GO-Fc exhibits two pairs of voltammetric peaks with a large potential spacing of 0.515 V. • GO-Fc shows a broad absorption peak in the near-infrared range (∼ 1428 nm) at mixed valence. - Abstract: Graphene oxide (GO) nanosheets functionalized with ferrocenyl moieties (GO-Fc) were fabricated through strong covalent C−C bonds. The resulting hybrid showed efficient electronic communication between ferrocene centers due to the strong electron delocalization facilitated by the large pi-pi conjugated structure of graphene sheets. The obtained hybrid exhibited two pairs of voltammetric peaks with a large potential spacing of 0.515 V and a broad absorption peak in the near-infrared range (∼ 1428 nm) at mixed valence. The electrochemical and near IR spectroscopic features suggested a Class II/III behavior of the intervalence charge transfer. This work indicates clearly that strong electronic coupling between ferrocene centers can be easily realized across graphene nanosheets with sp 2 -hybridized carbon

  13. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

    DEFF Research Database (Denmark)

    Hubert, Mickaël; Hedegård, Erik D.; Jensen, Hans Jørgen Aa

    2016-01-01

    -srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2......Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become...... and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC...

  14. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

    International Nuclear Information System (INIS)

    Angyan, Janos G.; Gerber, Iann C.; Savin, Andreas; Toulouse, Julien

    2005-01-01

    Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a 'range-separated hybrid' functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers

  15. Positron-electron autocorrelation function study of E-center in phosphorus-doped silicon

    International Nuclear Information System (INIS)

    Ho, K.F.; Beling, C.D.; Fung, S.; Biasini, M.; Ferro, G.; Gong, M.

    2004-01-01

    Two dimensional fourier transformed angular correlation of annihilation radiation (2D-FT-ACAR) spectra have been taken for 10 19 cm -3 phosphorus-doped Si in the as grown state and after being subjected to 1.8 MeV e - fluences of 2 x 10 18 cm -2 . In the spectra of the irradiated samples, the zero-crossing points are observed to displace outwards from the bravais lattice positions. It is suggested that this results from positrons annihilating with electrons in localized orbitals at the defect site. An attempt is made to extract just the component of the defect's positron-electron autocorrelation function that relates to the localized defect orbitals. It is argued that such an extracted real-space function may provide a suitable means for obtaining a mapping of localized defect orbitals. (orig.)

  16. Application of the Green's function method to some nonlinear problems of an electron storage ring

    International Nuclear Information System (INIS)

    Kheifets, S.

    1984-01-01

    One of the most important characteristics of an electron storage ring is the size of the beam. However analytical calculations of beam size are beset with problems and the computational methods and programs which are used to overcome these are inadequate for all problems in which stochastic noise is an essential part. Two examples are, for an electron storage ring, beam-size evaluation including beam-beam interactions, and finding the beam size for a nonlinear machine. The method described should overcome some of the problems. It uses the Green's function method applied to the Fokker-Planck equation governing the distribution function in the phase space of particle motion. The new step is to consider the particle motion in two degrees of freedom rather than in one dimension. The technique is described fully and is then applied to a strong-focusing machine. (U.K.)

  17. Non-thermal plasma instabilities induced by deformation of the electron energy distribution function

    Science.gov (United States)

    Dyatko, N. A.; Kochetov, I. V.; Napartovich, A. P.

    2014-08-01

    Non-thermal plasma is a key component in gas lasers, microelectronics, medical applications, waste gas cleaners, ozone generators, plasma igniters, flame holders, flow control in high-speed aerodynamics and others. A specific feature of non-thermal plasma is its high sensitivity to variations in governing parameters (gas composition, pressure, pulse duration, E/N parameter). This sensitivity is due to complex deformations of the electron energy distribution function (EEDF) shape induced by variations in electric field strength, electron and ion number densities and gas excitation degree. Particular attention in this article is paid to mechanisms of instabilities based on non-linearity of plasma properties for specific conditions: gas composition, steady-state and decaying plasma produced by the electron beam, or by an electric current pulse. The following effects are analyzed: the negative differential electron conductivity; the absolute negative electron mobility; the stepwise changes of plasma properties induced by the EEDF bi-stability; thermo-current instability and the constriction of the glow discharge column in rare gases. Some of these effects were observed experimentally and some of them were theoretically predicted and still wait for experimental confirmation.

  18. Calculation of the two-electron Darwin term using explicitly correlated wave functions

    International Nuclear Information System (INIS)

    Middendorf, Nils; Höfener, Sebastian; Klopper, Wim; Helgaker, Trygve

    2012-01-01

    Graphical abstract: The two-electron Darwin term is computed analytically at the MP2-F12 level of theory using density fitted integrals. Highlights: ► Two-electron Darwin term computed analytically at the MP2-F12 level. ► Darwin two-electron integrals computed using density fitting techniques. ► Two-electron Darwin term dominated by singlet pair contributions. ► Much improved basis set convergence is achieved with F12 methods. ► Interference correction works well for the two-electron Darwin term. - Abstract: This article is concerned with the calculation of the two-electron Darwin term (D2). At the level of explicitly correlated second-order perturbation theory (MP2-F12), the D2 term is obtained as an analytic energy derivative; at the level of explicitly correlated coupled-cluster theory, it is obtained from finite differences. To avoid the calculation of four-center integrals, a density-fitting approximation is applied to the D2 two-electron integrals without loss of accuracy, even though the absolute value of the D2 term is typically about 0.1 mE h . Explicitly correlated methods provide a qualitatively correct description of the short-range region around the Coulomb hole, even for small orbital basis sets. Therefore, explicitly correlated wave functions remedy the otherwise extremely slow convergence of the D2 contribution with respect to the basis-set size, yielding more accurate results than those obtained by two-point basis-set extrapolation. Moreover, we show that the interference correction of Petersson’s complete-basis-set model chemistry can be used to compute a D2 basis-set correction at the MP2-F12 level to improve standard coupled-cluster singles-and-doubles results.

  19. Spin structure function measurements with polarized protons and electrons at HERA

    International Nuclear Information System (INIS)

    Ball, R.D.; Deshpande, A.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.

    1995-01-01

    Useful insights into the spin structure functions of the nucleon can be achieved by measurements of spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA. Such an experiment would be a natural extension of the polarized lepton-nucleon scattering experiments presently carried out at CERN and SLAC. We present here estimates of possible data in the extended kinematic range of HERA and associated statistical errors. (orig.)

  20. Impact Analysis of Electrical Current Characteristics in Relay Function for Electrical and Electronic Protection

    International Nuclear Information System (INIS)

    Syirrazie Che Soh; Harzawadi Hasim

    2013-01-01

    This paper is to study effect of electrical current on relay reaction, which has coil and switch inside the relay. An analysis on the electrical current will be conducted to determine current limitation for relay activation purpose. The result of analysis showing that current characteristic of relay and applied load will present their affect to the relay function performance. Finding from this result will bring the idea to develop a suitable design circuit for electrical and electronic protection. (author)

  1. An electronic implementation for Liao's chaotic delayed neuron model with non-monotonous activation function

    International Nuclear Information System (INIS)

    Duan Shukai; Liao Xiaofeng

    2007-01-01

    A new chaotic delayed neuron model with non-monotonously increasing transfer function, called as chaotic Liao's delayed neuron model, was recently reported and analyzed. An electronic implementation of this model is described in detail. At the same time, some methods in circuit design, especially for circuit with time delayed unit and non-monotonously increasing activation unit, are also considered carefully. We find that the dynamical behaviors of the designed circuits are closely similar to the results predicted by numerical experiments

  2. Development of electronic barcodes for use in plant pathology and functional genomics.

    Science.gov (United States)

    Kumagai, Monto H; Miller, Philip

    2006-06-01

    We have developed a novel 'electronic barcode' system that uses radio frequency identification (RFID) tags, cell phones, and portable computers to link phenotypic, environmental, and genomic data. We describe a secure, inexpensive system to record and retrieve data from plant samples. It utilizes RFID tags, computers, PDAs, and cell phones to link, record, and retrieve positional, and functional genomic data. Our results suggest that RFID tags can be used in functional genomic screens to record information that is involved in plant development or disease.

  3. Primary role of electron work function for evaluation of nanostructured titania implant surface against bacterial infection

    Energy Technology Data Exchange (ETDEWEB)

    Golda-Cepa, M., E-mail: golda@chemia.uj.edu.pl [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland); Syrek, K. [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland); Brzychczy-Wloch, M. [Department of Bacteriology, Microbial Ecology and Parasitology, Jagiellonian University Medical College, Czysta 18, 31-121 Krakow (Poland); Sulka, G.D. [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland); Kotarba, A., E-mail: kotarba@chemia.uj.edu.pl [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland)

    2016-09-01

    The electron work function as an essential descriptor for the evaluation of metal implant surfaces against bacterial infection is identified for the first time. Its validity is demonstrated on Staphylococcus aureus adhesion to nanostructured titania surfaces. The established correlation: work function–bacteria adhesion is of general importance since it can be used for direct evaluation of any electrically conductive implant surfaces. - Highlights: • The correlation between work function and bacteria adhesion was discovered. • The discovered correlation is rationalized in terms of electrostatic bacteria–surface repulsion. • The results provide basis for the simple evaluation of implant surfaces against infection.

  4. Electron-hydrogen atom inelastic scattering through a correlated wave function

    International Nuclear Information System (INIS)

    Serpa Vieira, A.E. de.

    1984-01-01

    The inelastic collision between an electron and a hydrogen atom is studied. A correlated function, used previously to the same system in elastic collisions in which there are two parameters fitted in the energy range studied, is utilized. With this functions an equation is developed for the direct and exchange transition matrix elements to the 15-25 and 15-2 p transitions. The obtained results are compared with Willians experimental measurements, as well the results given by the theoretical treatments of Kingston, Fon and Burke. (L.C.) [pt

  5. Primary role of electron work function for evaluation of nanostructured titania implant surface against bacterial infection

    International Nuclear Information System (INIS)

    Golda-Cepa, M.; Syrek, K.; Brzychczy-Wloch, M.; Sulka, G.D.; Kotarba, A.

    2016-01-01

    The electron work function as an essential descriptor for the evaluation of metal implant surfaces against bacterial infection is identified for the first time. Its validity is demonstrated on Staphylococcus aureus adhesion to nanostructured titania surfaces. The established correlation: work function–bacteria adhesion is of general importance since it can be used for direct evaluation of any electrically conductive implant surfaces. - Highlights: • The correlation between work function and bacteria adhesion was discovered. • The discovered correlation is rationalized in terms of electrostatic bacteria–surface repulsion. • The results provide basis for the simple evaluation of implant surfaces against infection.

  6. The Hubble Constant

    Directory of Open Access Journals (Sweden)

    Neal Jackson

    2015-09-01

    Full Text Available I review the current state of determinations of the Hubble constant, which gives the length scale of the Universe by relating the expansion velocity of objects to their distance. There are two broad categories of measurements. The first uses individual astrophysical objects which have some property that allows their intrinsic luminosity or size to be determined, or allows the determination of their distance by geometric means. The second category comprises the use of all-sky cosmic microwave background, or correlations between large samples of galaxies, to determine information about the geometry of the Universe and hence the Hubble constant, typically in a combination with other cosmological parameters. Many, but not all, object-based measurements give H_0 values of around 72–74 km s^–1 Mpc^–1, with typical errors of 2–3 km s^–1 Mpc^–1. This is in mild discrepancy with CMB-based measurements, in particular those from the Planck satellite, which give values of 67–68 km s^–1 Mpc^–1 and typical errors of 1–2 km s^–1 Mpc^–1. The size of the remaining systematics indicate that accuracy rather than precision is the remaining problem in a good determination of the Hubble constant. Whether a discrepancy exists, and whether new physics is needed to resolve it, depends on details of the systematics of the object-based methods, and also on the assumptions about other cosmological parameters and which datasets are combined in the case of the all-sky methods.

  7. Charged Particles Multiplicity and Scaling Violation of Fragmentation Functions in Electron-Positron Annihilation

    International Nuclear Information System (INIS)

    Ghaffary, Tooraj

    2016-01-01

    By the use of data from the annihilation process of electron-positron in AMY detector at 60 GeV center of mass energy, charged particles multiplicity distribution is obtained and fitted with the KNO scaling. Then, momentum spectra of charged particles and momentum distribution with respect to the jet axis are obtained, and the results are compared to the different models of QCD; also, the distribution of fragmentation functions and scaling violations are studied. It is being expected that the scaling violations of the fragmentation functions of gluon jets are stronger than the quark ones. One of the reasons for such case is that splitting function of quarks is larger than splitting function of gluon.

  8. Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport

    Science.gov (United States)

    Kershaw, Vincent F.; Kosov, Daniel S.

    2017-12-01

    We develop nonequilibrium Green's function-based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow and fast time scales in the equations of motion for Green's functions by means of the Wigner representation. Time derivatives with respect to central time serve as a small parameter in the perturbative expansion enabling the computation of nonadiabatic corrections to molecular Green's functions. Consequently, we produce a series of analytic expressions for non-adiabatic electronic Green's functions (up to the second order in the central time derivatives), which depend not solely on the instantaneous molecular geometry but likewise on nuclear velocities and accelerations. An extended formula for electric current is derived which accounts for the non-adiabatic corrections. This theory is concisely illustrated by the calculations on a model molecular junction.

  9. Measuring use of electronic health record functionality using system audit information.

    Science.gov (United States)

    Bowes, Watson A

    2010-01-01

    Meaningful and efficient methods for measuring Electronic Health Record (EHR) adoption and functional usage patterns have recently become important for hospitals, clinics, and health care networks in the United State due to recent government initiatives to increase EHR use. To date, surveys have been the method of choice to measure EHR adoption. This paper describes another method for measuring EHR adoption which capitalizes on audit logs, which are often common components of modern EHRs. An Audit Data Mart is described which identified EHR functionality within 836 Departments, within 22 Hospitals and 170 clinics at Intermountain Healthcare, a large integrated delivery system. The Audit Data Mart successfully identified important and differing EHR functional usage patterns. These patterns were useful in strategic planning, tracking EHR implementations, and will likely be utilized to assist in documentation of "Meaningful Use" of EHR functionality.

  10. Strain Effect on Electronic Structure and Work Function in α-Fe2O3 Films

    Directory of Open Access Journals (Sweden)

    Li Chen

    2017-03-01

    Full Text Available We investigate the electronic structure and work function modulation of α-Fe2O3 films by strain based on the density functional method. We find that the band gap of clean α-Fe2O3 films is a function of the strain and is influenced significantly by the element termination on the surface. The px and py orbitals keep close to Fermi level and account for a pronounced narrowing band gap under compressive strain, while unoccupied dz2 orbitals from conduction band minimum draw nearer to Fermi level and are responsible for the pronounced narrowing band gap under tensile strain. The spin polarized surface state, arising from localized dangling-bond states, is insensitive to strain, while the bulk band, especially for pz orbital, arising from extended Bloch states, is very sensitive to strain, which plays an important role for work function decreasing (increasing under compressive (tensile strain in Fe termination films. In particular, the work function in O terminated films is insensitive to strain because pz orbitals are less sensitive to strain than that of Fe termination films. Our findings confirm that the strain is an effective means to manipulate electronic structures and corrosion potential.

  11. A real-space stochastic density matrix approach for density functional electronic structure.

    Science.gov (United States)

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

  12. The inconstant solar constant

    International Nuclear Information System (INIS)

    Willson, R.C.; Hudson, H.

    1984-01-01

    The Active Cavity Radiometer Irradiance Monitor (ACRIM) of the Solar Maximum Mission satellite measures the radiant power emitted by the sun in the direction of the earth and has worked flawlessly since 1980. The main motivation for ACRIM's use to measure the solar constant is the determination of the extent to which this quantity's variations affect earth weather and climate. Data from the solar minimum of 1986-1987 is eagerly anticipated, with a view to the possible presence of a solar cycle variation in addition to that caused directly by sunspots

  13. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

    International Nuclear Information System (INIS)

    Sundararaman, Ravishankar; Goddard, William A. III; Arias, Tomas A.

    2017-01-01

    First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

  14. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

    Science.gov (United States)

    Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A.

    2017-03-01

    First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

  15. Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez, K.V. [Universidad Nacional del Sur, 8000 Bahia Blanca and Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina)], E-mail: krodri@criba.edu.ar; Gasaneo, G. [Universidad Nacional del Sur, 8000 Bahia Blanca and Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Mitnik, D.M.; Miraglia, J.E. [Instituto de Astronomia y Fisica del Espacio and Universidad de Buenos Aires (Argentina)

    2007-10-15

    We present simple correlated wavefunctions for the two K-shell electrons of neutral atoms. A variational method was chosen to calculate the mean energy of the ground state, in which the electrons are subject to a local Hartree potential representing the presence of the outer shell electrons. The functions are constructed in terms of exponential and power series, where special care has been taken in order to fulfill the exact behavior at the electron-electron and electron-nucleus coalescence points (Kato cusp conditions). Global properties, such as the energies and virial coefficients, as well as local properties, such as spatial mean values, are also analyzed.

  16. Diagrammatic expansion for positive spectral functions beyond GW: Application to vertex corrections in the electron gas

    Science.gov (United States)

    Stefanucci, G.; Pavlyukh, Y.; Uimonen, A.-M.; van Leeuwen, R.

    2014-09-01

    We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a straightforward inclusion of vertex diagrams beyond the GW approximation. Our approach consists of a two-step procedure: We first express the approximate many-body self-energy as a product of half-diagrams and then identify the minimal number of half-diagrams to add in order to form a perfect square. The resulting self-energy is an unconventional sum of self-energy diagrams in which the internal lines of half a diagram are time-ordered Green's functions, whereas those of the other half are anti-time-ordered Green's functions, and the lines joining the two halves are either lesser or greater Green's functions. The theory is developed using noninteracting Green's functions and subsequently extended to self-consistent Green's functions. Issues related to the conserving properties of diagrammatic approximations with positive spectral functions are also addressed. As a major application of the formalism we derive the minimal set of additional diagrams to make positive the spectral function of the GW approximation with lowest-order vertex corrections and screened interactions. The method is then applied to vertex corrections in the three-dimensional homogeneous electron gas by using a combination of analytical frequency integrations and numerical Monte Carlo momentum integrations to evaluate the diagrams.

  17. Electronic Government and Electronic Participation

    NARCIS (Netherlands)

    Tambouris, E; Scholl, H.J.; Janssen, M.F.W.H.A.; Wimmer, M.A.; Tarabanis, K; Gascó, M; Klievink, A.J.; Lindgren, I; Milano, M; Panagiotopoulos, P; Pardo, T.A.; Parycek, P; Sæbø, Ø

    2016-01-01

    Electronic government and electronic participation continue to transform the public sector and society worldwide and are constantly being transformed themselves by emerging information and communication technologies.This book presents papers from the 14th International Federation for Information

  18. Electronic Government and Electronic Participation

    NARCIS (Netherlands)

    Tambouris, E.; Scholl, H.J.; Janssen, M.F.W.H.A.; Wimmer, M.A.; Tarabanis, K.; Gascó, M.; Klievink, A.J.; Lindgren, I.; Milano, M.; Panagiotopoulos, P.; Pardo, T.A.; Parycek, P.; Sæbø, O.

    2015-01-01

    Electronic government and electronic participation continue to transform the public sector and society worldwide and are constantly being transformed themselves by emerging information and communication technologies. This book presents papers from the 14th International Federation for Information

  19. On extending Kohn-Sham density functionals to systems with fractional number of electrons.

    Science.gov (United States)

    Li, Chen; Lu, Jianfeng; Yang, Weitao

    2017-06-07

    We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

  20. Avaliação da função do ombro em técnicos de trânsito pelo protocolo de Constant-Murley Assessment of shoulder function in traffic technicians by the Constant-Murley protocol

    Directory of Open Access Journals (Sweden)

    Maria C. Santos

    2008-09-01

    Full Text Available O estudo visou verificar a associação entre capacidade funcional e atividade ocupacional em trabalhadores técnicos de trânsito expostos a movimentos repetitivos, associados ou não a esforço físico; e verificar a presença de queixas e sintomas de traumas cumulativos na região do ombro. Participaram do estudo 102 técnicos de trânsito, divididos em dois grupos: G1 expostos a movimentos repetitivos e esforço físico; G2 expostos só a movimentos repetitivos. Todos foram avaliados pelo método de Constant-Murley, que avalia intensidade de dor nas atividades de vida diária, mobilidade e força muscular dos ombros. Os dados foram tratados estatisticamente e o nível de signficância fixado em pThe purpose of the study was to assess whether there is a relation between shoulder functional capacity and occupational activity among traffic workers exposed to repetitive movements and/or to overexertion; and to inquire on shoulder complaints and symptoms of cumulative trauma disorders. A hundred and two traffic workers were divided into two groups - G1 exposed to overuse and overexertion, G2 exposed only to overuse - and submitted to the Constant-Murley functional shoulder protocol, which assesses four items: pain, pain in activities of daily living, range of motion, and muscle strength. Data were statistically analysed and significance level set at p<0.05. Shoulder pain was reported by 66% of G1 subjects and by 28.8% of G2's; G1 presented higher pain intensity complaints on the right shoulder (11.80±4.60 than G2 (13.56±3.33; p=0.030; and a trend was found to more intense pain on the left shoulder in G1 than in G2 (p=0.054. Workers of both groups did not present functional decrease as compared to normality parameters. There was hence no association between functional shoulder capacity and occupational activity in neither group, which may be due to the bias known as healthy worker effect. G1 shoulder pain complaints were linked to repetitive

  1. Dielectric constant of atomic fluids with variable polarizability.

    Science.gov (United States)

    Alder, B J; Beers, J C; Strauss, H L; Weis, J J

    1980-06-01

    The Clausius-Mossotti function for the dielectric constant is expanded in terms of single atom and pair polarizabilities, leading to contributions that depend on both the trace and the anisotropy of the pair-polarizability tensor. The short-range contribution of the anisotropic part to the pair polarizabilities has previously been obtained empirically from light scattering experiments, whereas the trace contribution is now empirically determined by comparison to dielectric experiments. For helium, the short-range trace part agrees well with electronic structure calculations, whereas for argon qualitative agreement is achieved.

  2. Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions.

    Science.gov (United States)

    Zhang, Changzhe; Bu, Yuxiang

    2016-09-14

    Diffuse functions have been proved to be especially crucial for the accurate characterization of excess electrons which are usually bound weakly in intermolecular zones far away from the nuclei. To examine the effects of diffuse functions on the nature of the cavity-shaped excess electrons in water cluster surroundings, both the HOMO and LUMO distributions, vertical detachment energies (VDEs) and visible absorption spectra of two selected (H2O)24(-) isomers are investigated in the present work. Two main types of diffuse functions are considered in calculations including the Pople-style atom-centered diffuse functions and the ghost-atom-based floating diffuse functions. It is found that augmentation of atom-centered diffuse functions contributes to a better description of the HOMO (corresponding to the VDE convergence), in agreement with previous studies, but also leads to unreasonable diffuse characters of the LUMO with significant red-shifts in the visible spectra, which is against the conventional point of view that the more the diffuse functions, the better the results. The issue of designing extra floating functions for excess electrons has also been systematically discussed, which indicates that the floating diffuse functions are necessary not only for reducing the computational cost but also for improving both the HOMO and LUMO accuracy. Thus, the basis sets with a combination of partial atom-centered diffuse functions and floating diffuse functions are recommended for a reliable description of the weakly bound electrons. This work presents an efficient way for characterizing the electronic properties of weakly bound electrons accurately by balancing the addition of atom-centered diffuse functions and floating diffuse functions and also by balancing the computational cost and accuracy of the calculated results, and thus is very useful in the relevant calculations of various solvated electron systems and weakly bound anionic systems.

  3. Optimization and stability of the contrast transfer function in aberration-corrected electron microscopy

    International Nuclear Information System (INIS)

    Tromp, R.M.; Schramm, S.M.

    2013-01-01

    The Contrast Transfer Function (CTF) describes the manner in which the electron microscope modifies the object exit wave function as a result of objective lens aberrations. For optimum resolution in C 3 -corrected microscopes it is well established that a small negative value of C 3 , offset by positive values of C 5 and defocus C 1 results in the most optimal instrument resolution, and optimization of the CTF has been the subject of several studies. Here we describe a simple design procedure for the CTF that results in a most even transfer of information below the resolution limit. We address not only the resolution of the instrument, but also the stability of the CTF in the presence of small disturbances in C 1 and C 3 . We show that resolution can be traded for stability in a rational and transparent fashion. These topics are discussed quantitatively for both weak-phase and strong-phase (or amplitude) objects. The results apply equally to instruments at high electron energy (TEM) and at very low electron energy (LEEM), as the basic optical properties of the imaging lenses are essentially identical. - Highlights: ► An optimized Contrast Transfer Function for aberration corrected electron microscopes is proposed. ► Based on the properties of the CTF near optimum settings, we address its stability. ► Over some range of parameters resolution can be traded for stability. ► These issues are addressed for weak-phase objects, as well as strong-phase and amplitude object. ► We compare our results with CTF settings previously proposed

  4. Anisotropic electron distribution functions and the transition between the Weibel and the whistler instabilities

    International Nuclear Information System (INIS)

    Pegoraro, F.; Palodhi, L.; Califano, F.

    2013-01-01

    Electron distribution functions that are anisotropic in phase space are a common feature of collisionless plasmas both in space and in the laboratory and the investigation of the processes through which these distributions relax is of primary interest. In fact, the free energy that is made available by the unbalance of the particle “temperatures” in the different directions can be transferred, depending on the plasma conditions, to quasistatic magnetic fields, to electromagnetic or electrostatic coherent structures or to particle acceleration. The anisotropy of the electron distribution function in an unmagnetized plasma can give rise to the onset of the well known Weibel instability which generates a quasistatic magnetic field. If a magnetic field is already present in the plasma, the Weibel instability driven by the anisotropy of the electron energy distribution turns into the so called whistler instability, in which case circularly polarized whistler waves are generated by the relaxation of the electron distribution function. Whistler waves are actually ubiquitous in plasmas and their generation has been extensively studied in recent years in the laboratory. Whistler instabilities have been reported in space where bursts of whistler mode magnetic noise are found to be present in the magnetosphere, close to the magnetopause and are also a likely source of several different magnetospheric fluctuations including plasmaspheric hiss and magnetospheric chorus. In this presentation the transition between non resonant (Weibel-type) and resonant (whistler) instabilities is investigated numerically in plasma configurations with an ambient magnetic field of increasing amplitudes. The Vlasov-Maxwell system is solved in a configuration where the fields have three components but depend only on one coordinate and on time. The nonlinear evolution of these instabilities is shown to lead to the excitation of electromagnetic and electrostatic modes at the first few harmonics

  5. Correlated electron dynamics and memory in time-dependent density functional theory

    International Nuclear Information System (INIS)

    Thiele, Mark

    2009-01-01

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  6. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  7. A density functional theory investigation of the electronic structure and spin moments of magnetite

    KAUST Repository

    Noh, Junghyun; Osman, Osman I; Aziz, Saadullah G; Winget, Paul; Bredas, Jean-Luc

    2014-01-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  8. A density functional theory investigation of the electronic structure and spin moments of magnetite

    KAUST Repository

    Noh, Junghyun

    2014-08-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  9. Lowering the density of electronic defects on organic-functionalized Si(100) surfaces

    International Nuclear Information System (INIS)

    Peng, Weina; DeBenedetti, William J. I.; Kim, Seonjae; Chabal, Yves J.; Hines, Melissa A.

    2014-01-01

    The electrical quality of functionalized, oxide-free silicon surfaces is critical for chemical sensing, photovoltaics, and molecular electronics applications. In contrast to Si/SiO 2 interfaces, the density of interface states (D it ) cannot be reduced by high temperature annealing because organic layers decompose above 300 °C. While a reasonable D it is achieved on functionalized atomically flat Si(111) surfaces, it has been challenging to develop successful chemical treatments for the technologically relevant Si(100) surfaces. We demonstrate here that recent advances in the chemical preparation of quasi-atomically-flat, H-terminated Si(100) surfaces lead to a marked suppression of electronic states of functionalized surfaces. Using a non-invasive conductance-voltage method to study functionalized Si(100) surfaces with varying roughness, a D it as low as 2.5 × 10 11  cm −2 eV −1 is obtained for the quasi-atomically-flat surfaces, in contrast to >7 × 10 11  cm −2 eV −1 on atomically rough Si(100) surfaces. The interfacial quality of the organic/quasi-atomically-flat Si(100) interface is very close to that obtained on organic/atomically flat Si(111) surfaces, opening the door to applications previously thought to be restricted to Si(111)

  10. Zero cosmological constant from normalized general relativity

    International Nuclear Information System (INIS)

    Davidson, Aharon; Rubin, Shimon

    2009-01-01

    Normalizing the Einstein-Hilbert action by the volume functional makes the theory invariant under constant shifts in the Lagrangian. The associated field equations then resemble unimodular gravity whose otherwise arbitrary cosmological constant is now determined as a Machian universal average. We prove that an empty space-time is necessarily Ricci tensor flat, and demonstrate the vanishing of the cosmological constant within the scalar field paradigm. The cosmological analysis, carried out at the mini-superspace level, reveals a vanishing cosmological constant for a universe which cannot be closed as long as gravity is attractive. Finally, we give an example of a normalized theory of gravity which does give rise to a non-zero cosmological constant.

  11. Graviton fluctuations erase the cosmological constant

    Science.gov (United States)

    Wetterich, C.

    2017-10-01

    Graviton fluctuations induce strong non-perturbative infrared renormalization effects for the cosmological constant. The functional renormalization flow drives a positive cosmological constant towards zero, solving the cosmological constant problem without the need to tune parameters. We propose a simple computation of the graviton contribution to the flow of the effective potential for scalar fields. Within variable gravity, with effective Planck mass proportional to the scalar field, we find that the potential increases asymptotically at most quadratically with the scalar field. The solutions of the derived cosmological equations lead to an asymptotically vanishing cosmological "constant" in the infinite future, providing for dynamical dark energy in the present cosmological epoch. Beyond a solution of the cosmological constant problem, our simplified computation also entails a sizeable positive graviton-induced anomalous dimension for the quartic Higgs coupling in the ultraviolet regime, substantiating the successful prediction of the Higgs boson mass within the asymptotic safety scenario for quantum gravity.

  12. Electronic Detection of Lectins Using Carbohydrate Functionalized Nanostructures: Graphene versus Carbon Nanotubes

    Science.gov (United States)

    Chen, Yanan; Vedala, Harindra; Kotchey, Gregg P.; Audfray, Aymeric; Cecioni, Samy; Imberty, Anne; Vidal, Sébastien; Star, Alexander

    2012-01-01

    Here we investigated the interactions between lectins and carbohydrates using field-effect transistor (FET) devices comprised of chemically converted graphene (CCG) and single-walled carbon nanotubes (SWNTs). Pyrene- and porphyrin-based glycoconjugates were functionalized noncovalently on the surface of CCG-FET and SWNT-FET devices, which were then treated with 2 µM of nonspecific and specific lectins. In particular, three different lectins (PA-IL, PA-IIL and ConA) and three carbohydrate epitopes (galactose, fucose and mannose) were tested. The responses of 36 different devices were compared and rationalized using computer-aided models of carbon nanostructure/glycoconjugate interactions. Glycoconjugates surface coverage in addition to one-dimensional structures of SWNTs resulted in optimal lectin detection. Additionally, lectin titration data of SWNT- and CCG-based biosensors were used to calculate lectin dissociation constants (Kd) and compare them to the values obtained from the isothermal titration microcalorimetry (ITC) technique. PMID:22136380

  13. Chandra Independently Determines Hubble Constant

    Science.gov (United States)

    2006-08-01

    light years from Earth. These results do not rely on the traditional distance ladder. Bonamente and his colleagues find the Hubble constant to be 77 kilometers per second per megaparsec (a megaparsec is equal to 3.26 million light years), with an uncertainty of about 15%. This result agrees with the values determined using other techniques. The Hubble constant had previously been found to be 72, give or take 8, kilometers per second per megaparsec based on Hubble Space Telescope observations. The new Chandra result is important because it offers the independent confirmation that scientists have been seeking and fixes the age of the Universe between 12 and 14 billion years. Chandra X-ray Image of CL J1226.9+3332 Chandra X-ray Image of CL J1226.9+3332 "These new results are entirely independent of all previous methods of measuring the Hubble constant," said team member Marshall Joy also of MSFC. The astronomers used a phenomenon known as the Sunyaev-Zeldovich effect, where photons in the cosmic microwave background (CMB) interact with electrons in the hot gas that pervades the enormous galaxy clusters. The photons acquire energy from this interaction, which distorts the signal from the microwave background in the direction of the clusters. The magnitude of this distortion depends on the density and temperature of the hot electrons and the physical size of the cluster. Using radio telescopes to measure the distortion of the microwave background and Chandra to measure the properties of the hot gas, the physical size of the cluster can be determined. From this physical size and a simple measurement of the angle subtended by the cluster, the rules of geometry can be used to derive its distance. The Hubble constant is determined by dividing previously measured cluster speeds by these newly derived distances. Chandra X-ray Image of Abell 1689 Chandra X-ray Image of Abell 1689 This project was championed by Chandra's telescope mirror designer, Leon Van Speybroeck, who passed

  14. Electron dose rate and photon contamination in electron arc therapy

    International Nuclear Information System (INIS)

    Pla, M.; Podgorsak, E.B.; Pla, C.

    1989-01-01

    The electron dose rate at the depth of dose maximum dmax and the photon contamination are discussed as a function of several parameters of the rotational electron beam. A pseudoarc technique with an angular increment of 10 degrees and a constant number of monitor units per each stationary electron field was used in our experiments. The electron dose rate is defined as the electron dose at a given point in phantom divided by the number of monitor units given for any one stationary electron beam. For a given depth of isocenter di the electron dose rates at dmax are linearly dependent on the nominal field width w, while for a given w the dose rates are inversely proportional to di. The dose rates for rotational electron beams with different di are related through the inverse square law provided that the two beams have (di,w) combinations which give the same characteristic angle beta. The photon dose at the isocenter depends on the arc angle alpha, field width w, and isocenter depth di. For constant w and di the photon dose at isocenter is proportional to alpha, for constant alpha and w it is proportional to di, and for constant alpha and di it is inversely proportional to w. The w and di dependence implies that for the same alpha the photon dose at the isocenter is inversely proportional to the electron dose rate at dmax

  15. Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

    Science.gov (United States)

    Cioslowski, Jerzy; Strasburger, Krzysztof

    2018-04-01

    Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

  16. Electron beam technology for modifying the functional properties of maize starch

    International Nuclear Information System (INIS)

    Nemtanu, M.R.; Minea, R.; Kahraman, K.; Koksel, H.; Ng, P.K.W.; Popescu, M.I.; Mitru, E.

    2007-01-01

    Maize starch is a versatile biopolymer with a wide field of applications (e.g. foods, pharmaceutical products, adhesives, etc.). Nowadays there is a continuous and intensive search for new methods and techniques to modify its functional properties due to the fact that native form of starch may exhibit some disadvantages in certain applications. Radiation technology is frequently used to change the properties of different polymeric materials. Thus, the goal of the work is to discuss the application of accelerated electron beams on maize starch in the view of changing some of its functional properties. Maize starch has been irradiated with doses up to 52.15 kGy by using electron beam technology and the modifications of differential scanning calorimetry (DSC) and pasting characteristics, paste clarity, freezing and thawing stability as well as colorimetric characteristics have been investigated. The results of the study revealed that the measured properties can be modified by electron beam treatment and, therefore, this method can be an efficient and ecological alternative to obtain modified maize starch

  17. Relationships between electronic game play, obesity, and psychosocial functioning in young men.

    Science.gov (United States)

    Wack, Elizabeth; Tantleff-Dunn, Stacey

    2009-04-01

    Most estimates suggest that American youth are spending a large amount of time playing video and computer games, spurring researchers to examine the impact this media has on various aspects of health and psychosocial functioning. The current study investigated relationships between frequency of electronic game play and obesity, the social/emotional context of electronic game play, and academic performance among 219 college-aged males. Current game players reported a weekly average of 9.73 hours of game play, with almost 10% of current players reporting an average of 35 hours of play per week. Results indicated that frequency of play was not significantly related to body mass index or grade point average. However, there was a significant positive correlation between frequency of play and self-reported frequency of playing when bored, lonely, or stressed. As opposed to the general conception of electronic gaming as detrimental to functioning, the results suggest that gaming among college-aged men may provide a healthy source of socialization, relaxation, and coping.

  18. Understanding the corrosion behavior of isomorphous Cu–Ni alloy from its electron work function

    Energy Technology Data Exchange (ETDEWEB)

    Huang, X.C.; Lu, H.; Li, D.Y., E-mail: dongyang.li@ualberta.ca

    2016-04-15

    The electrode potential or galvanic series is usually used to reflect the nobility of metals and semi-metals. However, this potential is environment-dependent and the intrinsic nobility of a metal is ultimately governed by its electron stability, which can be represented by the electron work function (EWF). This article reports our studies on the corrosion behavior of isomorphous Cu–Ni alloy in HCl and NaCl solutions, respectively. It was demonstrated that the EWF of the alloy increased as the Ni concentration was increased, so did the corrosion resistance in the acidic solution. In the sodium chloride solution, however, the trend was reversed due to adsorption, hydrolysis and the formation of oxide scale on Cu-rich samples, which more or less prevented them from further corrosion in this solution. In order to confirm this, corrosive wear tests were performed to analyze the performance of the alloy when the effect of oxide scale was eliminated or minimized by the mechanical action. - Highlights: • Increasing %Ni resulted in higher overall electron work function of Cu–Ni alloy. • Higher EWF corresponded to higher resistance to corrosion in a HCl solution. • Trend was reversed in a NaCl solution due to the formation of oxide scale. • During slurry-jet tests, alloys with higher EWFs performed better.

  19. Understanding the corrosion behavior of isomorphous Cu–Ni alloy from its electron work function

    International Nuclear Information System (INIS)

    Huang, X.C.; Lu, H.; Li, D.Y.

    2016-01-01

    The electrode potential or galvanic series is usually used to reflect the nobility of metals and semi-metals. However, this potential is environment-dependent and the intrinsic nobility of a metal is ultimately governed by its electron stability, which can be represented by the electron work function (EWF). This article reports our studies on the corrosion behavior of isomorphous Cu–Ni alloy in HCl and NaCl solutions, respectively. It was demonstrated that the EWF of the alloy increased as the Ni concentration was increased, so did the corrosion resistance in the acidic solution. In the sodium chloride solution, however, the trend was reversed due to adsorption, hydrolysis and the formation of oxide scale on Cu-rich samples, which more or less prevented them from further corrosion in this solution. In order to confirm this, corrosive wear tests were performed to analyze the performance of the alloy when the effect of oxide scale was eliminated or minimized by the mechanical action. - Highlights: • Increasing %Ni resulted in higher overall electron work function of Cu–Ni alloy. • Higher EWF corresponded to higher resistance to corrosion in a HCl solution. • Trend was reversed in a NaCl solution due to the formation of oxide scale. • During slurry-jet tests, alloys with higher EWFs performed better.

  20. Macromolecular scaffolding: the relationship between nanoscale architecture and function in multichromophoric arrays for organic electronics.

    Science.gov (United States)

    Palermo, Vincenzo; Schwartz, Erik; Finlayson, Chris E; Liscio, Andrea; Otten, Matthijs B J; Trapani, Sara; Müllen, Klaus; Beljonne, David; Friend, Richard H; Nolte, Roeland J M; Rowan, Alan E; Samorì, Paolo

    2010-02-23

    The optimization of the electronic properties of molecular materials based on optically or electrically active organic building blocks requires a fine-tuning of their self-assembly properties at surfaces. Such a fine-tuning can be obtained on a scale up to 10 nm by mastering principles of supramolecular chemistry, i.e., by using suitably designed molecules interacting via pre-programmed noncovalent forces. The control and fine-tuning on a greater length scale is more difficult and challenging. This Research News highlights recent results we obtained on a new class of macromolecules that possess a very rigid backbone and side chains that point away from this backbone. Each side chain contains an organic semiconducting moiety, whose position and electronic interaction with neighboring moieties are dictated by the central macromolecular scaffold. A combined experimental and theoretical approach has made it possible to unravel the physical and chemical properties of this system across multiple length scales. The (opto)electronic properties of the new functional architectures have been explored by constructing prototypes of field-effect transistors and solar cells, thereby providing direct insight into the relationship between architecture and function.

  1. High-Frequency Electron Paramagnetic Resonance Spectroscopy of Nitroxide-Functionalized Nanodiamonds in Aqueous Solution.

    Science.gov (United States)

    Akiel, R D; Stepanov, V; Takahashi, S

    2017-06-01

    Nanodiamond (ND) is an attractive class of nanomaterial for fluorescent labeling, magnetic sensing of biological molecules, and targeted drug delivery. Many of those applications require tethering of target biological molecules on the ND surface. Even though many approaches have been developed to attach macromolecules to the ND surface, it remains challenging to characterize dynamics of tethered molecule. Here, we show high-frequency electron paramagnetic resonance (HF EPR) spectroscopy of nitroxide-functionalized NDs. Nitroxide radical is a commonly used spin label to investigate dynamics of biological molecules. In the investigation, we developed a sample holder to overcome water absorption of HF microwave. Then, we demonstrated HF EPR spectroscopy of nitroxide-functionalized NDs in aqueous solution and showed clear spectral distinction of ND and nitroxide EPR signals. Moreover, through EPR spectral analysis, we investigate dynamics of nitroxide radicals on the ND surface. The demonstration sheds light on the use of HF EPR spectroscopy to investigate biological molecule-functionalized nanoparticles.

  2. Collisional spin-oriented Sherman function in electron-hole semiconductor plasmas: Landau damping effect

    Science.gov (United States)

    Lee, Myoung-Jae; Jung, Young-Dae

    2018-04-01

    The influence of Landau damping on the spin-oriented collisional asymmetry is investigated in electron-hole semiconductor plasmas. The analytical expressions of the spin-singlet and the spin-triplet scattering amplitudes as well as the spin-oriented asymmetry Sherman function are obtained as functions of the scattering angle, the Landau parameter, the effective Debye length, and the collision energy. It is found that the Landau damping effect enhances the spin-singlet and spin-triplet scattering amplitudes in the forward and back scattering domains, respectively. It is also found that the Sherman function increases with an increase in the Landau parameter. In addition, the spin-singlet scattering process is found to be dominant rather than the spin-triplet scattering process in the high collision energy domain.

  3. Density functional study of electronic, magnetic and hyperfine properties of [M(CN)5 NO]2- (M=Fe, Ru) and reduction products

    International Nuclear Information System (INIS)

    Gomez, J.A.; Guenzburger, Diana

    1999-06-01

    The Discrete Variational method (DVM) in density functional theory was employed to investigate the electronic structure of the complexes [Fe(CN) 5 NO] 2- (Nitroprusside), [Fe(CN) 5 NO] 3- , [Fe(CN) 4 NO] 2- , [Ru(CN) 5 NO] 2- and [Ru(CN) 5 NO] 3- . Total energy calculations revealed that in pentacyano nitrosyl ferrate (I) and pentacyano nitrosyl ruthenate (I), which are paramagnetic ions containing one unpaired electron, the M-N-O angle is bent, having values of 152.5 deg and 144 deg, respectively. From self-consistent spin-polarized calculations, the distribution of unpaired electron in the paramagnetic complexes [Fe(CN) 5 NO] 3, [Fe(CN) 4 NO] 2- and [Ru(CN) 5 NO] 3- was obtained as well as spin-density maps. A long-standing controversy regarding the configuration of [Fe(CN) 5 NO] 3- was elucidated, and it was found that the unpaired electron in this complex is in an orbital primarily localized on π * (NO). Moessbauer quadrupole splittings on Fe and Ru were derived from calculations of the electric-field gradients. Magnetic hyperfine coupling constants on No of the NO ligand were also obtained for the paramagnetic complexes. (author)

  4. Development of utility generic functional requirements for electronic work packages and computer-based procedures

    Energy Technology Data Exchange (ETDEWEB)

    Oxstrand, Johanna [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2017-06-01

    The Nuclear Electronic Work Packages - Enterprise Requirements (NEWPER) initiative is a step toward a vision of implementing an eWP framework that includes many types of eWPs. This will enable immediate paper-related cost savings in work management and provide a path to future labor efficiency gains through enhanced integration and process improvement in support of the Nuclear Promise (Nuclear Energy Institute 2016). The NEWPER initiative was organized by the Nuclear Information Technology Strategic Leadership (NITSL) group, which is an organization that brings together leaders from the nuclear utility industry and regulatory agencies to address issues involved with information technology used in nuclear-power utilities. NITSL strives to maintain awareness of industry information technology-related initiatives and events and communicates those events to its membership. NITSL and LWRS Program researchers have been coordinating activities, including joint organization of NEWPER-related meetings and report development. The main goal of the NEWPER initiative was to develop a set of utility generic functional requirements for eWP systems. This set of requirements will support each utility in their process of identifying plant-specific functional and non-functional requirements. The NEWPER initiative has 140 members where the largest group of members consists of 19 commercial U.S. nuclear utilities and eleven of the most prominent vendors of eWP solutions. Through the NEWPER initiative two sets of functional requirements were developed; functional requirements for electronic work packages and functional requirements for computer-based procedures. This paper will describe the development process as well as a summary of the requirements.

  5. Accurate donor electron wave functions from a multivalley effective mass theory.

    Science.gov (United States)

    Pendo, Luke; Hu, Xuedong

    Multivalley effective mass (MEM) theories combine physical intuition with a marginal need for computational resources, but they tend to be insensitive to variations in the wavefunction. However, recent papers suggest full Bloch functions and suitable central cell donor potential corrections are essential to replicating qualitative and quantitative features of the wavefunction. In this talk, we consider a variational MEM method that can accurately predict both spectrum and wavefunction of isolated phosphorus donors. As per Gamble et. al, we employ a truncated series representation of the Bloch function with a tetrahedrally symmetric central cell correction. We use a dynamic dielectric constant, a feature commonly seen in tight-binding methods. Uniquely, we use a freely extensible basis of either all Slater- or all Gaussian-type functions. With a large basis able to capture the influence of higher energy eigenstates, this method is well positioned to consider the influence of external perturbations, such as electric field or applied strain, on the charge density. This work is supported by the US Army Research Office (W911NF1210609).

  6. Electron cyclotron waves transmission: new approach for the characterization of electron distribution functions in Tokamak hot plasmas

    International Nuclear Information System (INIS)

    Michelot, Y.

    1995-10-01

    Fast electrons are one of the basic ingredients of plasma operations in many existing thermonuclear fusion research devices. However, the understanding of fast electrons dynamics during creation and sustainment of the superthermal electrons tail is far for being satisfactory. For this reason, the Electron Cyclotron Transmission (ECT) diagnostic was implemented on Tore Supra tokamak. It consists on a microwave transmission system installed on a vertical chord crossing the plasma center and working in the frequency range 77-109 GHz. Variations of the wave amplitude during the propagation across the plasma may be due to refraction and resonant absorption. For the ECT, the most common manifestation of refraction is a reduction of the received power density with respect to the signal detected in vacuum, due to the spreading and deflection of the wave beam. Wave absorption is observed in the vicinity of the electron cyclotron harmonics and may be due both to thermal plasma and to superthermal electron tails. It has a characteristic frequency dependence due to the relativistic mass variation in the wave-electron resonance condition. This thesis presents the first measurements of: the extraordinary mode optical depth at the third harmonics, the electron temperature from the width of a cyclotron absorption line and the relaxation times of the electron distribution during lower hybrid current drive from the ordinary mode spectral superthermal absorption line at the first harmonic. (J.S.). 175 refs., 110 figs., 9 tabs., 3 annexes

  7. Avaliação da integridade anatômica por exame de ultrassom e funcional pelo índice de Constant & Murley do manguito rotador após reparo artroscópico Evaluation of anatomical integrity using ultrasound images, and functional integrity by the Constant & Murley score, of the rotator cuff following arthroscopic repair

    Directory of Open Access Journals (Sweden)

    Glaydson Gomes Godinho

    2010-01-01

    Full Text Available OBJETIVO: Avaliar os resultados funcionais e anatômicos do tratamento cirúrgico via artroscópica nas roturas completas do manguito rotador usando imagens de ultrassom e o índice funcional de Constant e Murley, investigando a correlação entre eles. MÉTODOS: Avaliados 100 pacientes (110 ombros. Seguimento médio de 48,8 ± 33,28 (12 a 141 meses. Média de idade de 60,25 ± 10,09 (36 a 81 anos. Rotura isolada do tendão supra-espinal esteve presente em 85 casos (77%; em associação com o infraespinal, em 20 (18%, e associado ao subescapular, em quatro ombros (4%. A associação de lesões supra-espinal, infraespinal e subescapular foi encontrada em um ombro (1%. De acordo com DeOrio e Cofield, as lesões foram classificadas em pequenas/médias em 85 ombros (77% e, grandes/extensas em 25 (23%. Avaliação clínica de resultados realizada de acordo com critérios de Constant e Murley. Resultados do ultrassom (US se referem aos laudos emitidos por diferentes radiologistas. Análise estatística de acordo com os métodos Qui-quadrado, teste exato de Fisher, teste t de Student, correlação de Pearson, Kruscall-Wallis e regressão logística (significância p OBJECTIVE: To evaluate the functional and anatomic results of surgical treatment under arthroscopy in cases of rupture of the rotator cuff using ultrasound images and the Constant and Murley functional score to investigate the correlation between them. METHODS: 110 patients (110 shoulders were evaluated. The medium follow up was 48.8 ± 33.28 months (12 to 141 months. The average age was 60.25 ± 10.09 (36 to 81 years. Isolated rupture of the supraspinal tendon occurred in 85 cases (77%, associated with infraspinatus in 20 cases (18% and subscapularis in four shoulders (4%. Associated tear lesions of the supraspinatus, infraspinatus and subscapularis was found in one shoulder (1%. The lesions were classified according to the DeOrio and Cofield score as small/medium in 85 shoulders (77% and

  8. Electronics

    Science.gov (United States)

    2001-01-01

    International Acer Incorporated, Hsin Chu, Taiwan Aerospace Industrial Development Corporation, Taichung, Taiwan American Institute of Taiwan, Taipei, Taiwan...Singapore and Malaysia .5 - 4 - The largest market for semiconductor products is the high technology consumer electronics industry that consumes up...Singapore, and Malaysia . A new semiconductor facility costs around $3 billion to build and takes about two years to become operational

  9. New perspectives on constant-roll inflation

    Science.gov (United States)

    Cicciarella, Francesco; Mabillard, Joel; Pieroni, Mauro

    2018-01-01

    We study constant-roll inflation using the β-function formalism. We show that the constant rate of the inflaton roll is translated into a first order differential equation for the β-function which can be solved easily. The solutions to this equation correspond to the usual constant-roll models. We then construct, by perturbing these exact solutions, more general classes of models that satisfy the constant-roll equation asymptotically. In the case of an asymptotic power law solution, these corrections naturally provide an end to the inflationary phase. Interestingly, while from a theoretical point of view (in particular in terms of the holographic interpretation) these models are intrinsically different from standard slow-roll inflation, they may have phenomenological predictions in good agreement with present cosmological data.

  10. Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules

    Science.gov (United States)

    Zheng, Haoping

    2003-04-01

    The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the Ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), are presented. The reactive sites of the inhibitors are determined and explained. The precision of structure determination of inhibitors are tested theoretically.

  11. Electron-Beam Lithographic Grafting of Functional Polymer Structures from Fluoropolymer Substrates.

    Science.gov (United States)

    Gajos, Katarzyna; Guzenko, Vitaliy A; Dübner, Matthias; Haberko, Jakub; Budkowski, Andrzej; Padeste, Celestino

    2016-10-07

    Well-defined submicrometer structures of poly(dimethylaminoethyl methacrylate) (PDMAEMA) were grafted from 100 μm thick films of poly(ethene-alt-tetrafluoroethene) after electron-beam lithographic exposure. To explore the possibilities and limits of the method under different exposure conditions, two different acceleration voltages (2.5 and 100 keV) were employed. First, the influence of electron energy and dose on the extent of grafting and on the structure's morphology was determined via atomic force microscopy. The surface grafting with PDMAEMA was confirmed by advanced surface analytical techniques such as time-of-flight secondary ion mass spectrometry and X-ray photoelectron spectroscopy. Additionally, the possibility of effective postpolymerization modification of grafted structures was demonstrated by quaternization of the grafted PDMAEMA to the polycationic QPDMAEMA form and by exploiting electrostatic interactions to bind charged organic dyes and functional proteins.

  12. Determination of the electron energy distribution function of a low temperature plasma from optical emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dodt, Dirk Hilar

    2009-01-05

    The experimental determination of the electron energy distribution of a low pressure glow discharge in neon from emission spectroscopic data has been demonstrated. The spectral data were obtained with a simple overview spectrometer and analyzed using a strict probabilistic, Bayesian data analysis. It is this Integrated Data Analysis (IDA) approach, which allows the significant extraction of non-thermal properties of the electron energy distribution function (EEDF). The results bear potential as a non-invasive alternative to probe measurements. This allows the investigation of spatially inhomogeneous plasmas (gradient length smaller than typical probe sheath dimensions) and plasmas with reactive constituents. The diagnostic of reactive plasmas is an important practical application, needed e.g. for the monitoring and control of process plasmas. Moreover, the experimental validation of probe theories for magnetized plasmas as a long-standing topic in plasma diagnostics could be addressed by the spectroscopic method. (orig.)

  13. First-principles electronic functionalization of silicene and germanene by adatom chemisorption

    Energy Technology Data Exchange (ETDEWEB)

    Broek, B. van den; Houssa, M.; Scalise, E. [Semiconductor Physics Laboratory, Department of Physics and Astronomy, University of Leuven, Celestijnenlaan 200 D, B-3001 Leuven (Belgium); Pourtois, G. [IMEC, 75 Kapeldreef, B-3001 Leuven (Belgium); Department of Chemistry, Plasmant Research Group, University of Antwerp, B-2610 Wilrijk-Antwerp (Belgium); Afanas‘ev, V.V.; Stesmans, A. [Semiconductor Physics Laboratory, Department of Physics and Astronomy, University of Leuven, Celestijnenlaan 200 D, B-3001 Leuven (Belgium)

    2014-02-01

    This study presents first-principles results on the electronic functionalization of silicene and germanene monolayers by means of chemisorption of adatom species H, Li, F, Sc, Ti, V. Three general adatom-monolayer configurations are considered, each having its distinct effect on the electronic structure, yielding metallic or semiconducting dispersions depending on the adatom species and configuration. The induced bandgap is a (in)direct Γ gap ranging from 0.2 to 2.3 eV for both silicene and germanene. In general the alternating configuration was found to be the most energetically stable. The boatlike and chairlike conformers are degenerate with the former having anisotropic effective carrier masses. The top configuration leads to the planar monolayer and predominately to a gapped dispersion. The hollow configuration with V adatoms retains the Dirac cone, but with strong orbital planar hybridization at the Fermi level. We also observe a planar surface state the Fermi level for the latter systems.

  14. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Corsini, Niccolò R. C., E-mail: niccolo.corsini@imperial.ac.uk; Greco, Andrea; Haynes, Peter D. [Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Hine, Nicholas D. M. [Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Cavendish Laboratory, J. J. Thompson Avenue, Cambridge CB3 0HE (United Kingdom); Molteni, Carla [Department of Physics, King' s College London, Strand, London WC2R 2LS (United Kingdom)

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

  15. A massively-parallel electronic-structure calculations based on real-space density functional theory

    International Nuclear Information System (INIS)

    Iwata, Jun-Ichi; Takahashi, Daisuke; Oshiyama, Atsushi; Boku, Taisuke; Shiraishi, Kenji; Okada, Susumu; Yabana, Kazuhiro

    2010-01-01

    Based on the real-space finite-difference method, we have developed a first-principles density functional program that efficiently performs large-scale calculations on massively-parallel computers. In addition to efficient parallel implementation, we also implemented several computational improvements, substantially reducing the computational costs of O(N 3 ) operations such as the Gram-Schmidt procedure and subspace diagonalization. Using the program on a massively-parallel computer cluster with a theoretical peak performance of several TFLOPS, we perform electronic-structure calculations for a system consisting of over 10,000 Si atoms, and obtain a self-consistent electronic-structure in a few hundred hours. We analyze in detail the costs of the program in terms of computation and of inter-node communications to clarify the efficiency, the applicability, and the possibility for further improvements.

  16. Determination of the electron energy distribution function of a low temperature plasma from optical emission spectroscopy

    International Nuclear Information System (INIS)

    Dodt, Dirk Hilar

    2009-01-01

    The experimental determination of the electron energy distribution of a low pressure glow discharge in neon from emission spectroscopic data has been demonstrated. The spectral data were obtained with a simple overview spectrometer and analyzed using a strict probabilistic, Bayesian data analysis. It is this Integrated Data Analysis (IDA) approach, which allows the significant extraction of non-thermal properties of the electron energy distribution function (EEDF). The results bear potential as a non-invasive alternative to probe measurements. This allows the investigation of spatially inhomogeneous plasmas (gradient length smaller than typical probe sheath dimensions) and plasmas with reactive constituents. The diagnostic of reactive plasmas is an important practical application, needed e.g. for the monitoring and control of process plasmas. Moreover, the experimental validation of probe theories for magnetized plasmas as a long-standing topic in plasma diagnostics could be addressed by the spectroscopic method. (orig.)

  17. Scalar-tensor cosmology with cosmological constant

    International Nuclear Information System (INIS)

    Maslanka, K.

    1983-01-01

    The equations of scalar-tensor theory of gravitation with cosmological constant in the case of homogeneous and isotropic cosmological model can be reduced to dynamical system of three differential equations with unknown functions H=R/R, THETA=phi/phi, S=e/phi. When new variables are introduced the system becomes more symmetrical and cosmological solutions R(t), phi(t), e(t) are found. It is shown that when cosmological constant is introduced large class of solutions which depend also on Dicke-Brans parameter can be obtained. Investigations of these solutions give general limits for cosmological constant and mean density of matter in plane model. (author)

  18. The appropriateness of density-functional theory for the calculation of molecular electronics properties.

    Science.gov (United States)

    Reimers, Jeffrey R; Cai, Zheng-Li; Bilić, Ante; Hush, Noel S

    2003-12-01

    As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density-functional theory (DFT) has had widespread success throughout chemistry and solid-state physics, and it offers the possibility of fulfilling these roles. In its modern form it is an empirically parameterized approach that cannot be extended toward exact solutions in a prescribed way, ab initio. Thus, it is essential that the weaknesses of the method be identified and likely shortcomings anticipated in advance. We consider four known systematic failures of modern DFT: dispersion, charge transfer, extended pi conjugation, and bond cleavage. Their ramifications for molecular electronics applications are outlined and we suggest that great care is required when using modern DFT to partition charge flow across electrode-molecule junctions, screen applied electric fields, position molecular orbitals with respect to electrode Fermi energies, and in evaluating the distance dependence of through-molecule conductivity. The causes of these difficulties are traced to errors inherent in the types of density functionals in common use, associated with their inability to treat very long-range electron correlation effects. Heuristic enhancements of modern DFT designed to eliminate individual problems are outlined, as are three new schemes that each represent significant departures from modern DFT implementations designed to provide a priori improvements in at least one and possible all problem areas. Finally, fully semiempirical schemes based on both Hartree-Fock and Kohn-Sham theory are described that, in the short term, offer the means to avoid the inherent problems of modern DFT and, in the long term, offer competitive accuracy at dramatically reduced computational costs.

  19. Tunable Electronic and Topological Properties of Germanene by Functional Group Modification

    Directory of Open Access Journals (Sweden)

    Ceng-Ceng Ren

    2018-03-01

    Full Text Available Electronic and topological properties of two-dimensional germanene modified by functional group X (X = H, F, OH, CH3 at full coverage are studied with first-principles calculation. Without considering the effect of spin-orbit coupling (SOC, all functionalized configurations become semiconductors, removing the Dirac cone at K point in pristine germanene. We also find that their band gaps can be especially well tuned by an external strain. When the SOC is switched on, GeX (X = H, CH3 is a normal insulator and strain leads to a phase transition to a topological insulator (TI phase. However, GeX (X = F, OH becomes a TI with a large gap of 0.19 eV for X = F and 0.24 eV for X = OH, even without external strains. More interestingly, when all these functionalized monolayers form a bilayer structure, semiconductor-metal states are observed. All these results suggest a possible route of modulating the electronic properties of germanene and promote applications in nanoelectronics.

  20. Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+U calculations

    Science.gov (United States)

    Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

    2018-05-01

    Density functional theory augmented with Hubbard-U corrections (DFT+U ) is currently one of the most widely used methods for first-principles electronic structure modeling of insulating transition-metal oxides (TMOs). Since U is relatively large compared to bandwidths, the magnetic excitations in TMOs are expected to be well described by a Heisenberg model. However, in practice the calculated exchange parameters Ji j depend on the magnetic configuration from which they are extracted and on the functional used to compute them. In this work we investigate how the spin polarization dependence of the underlying exchange-correlation functional influences the calculated magnetic exchange constants of TMOs. We perform a systematic study of the predictions of calculations based on the local density approximation plus U (LDA+U ) and the local spin density approximation plus U (LSDA+U ) for the electronic structures, total energies, and magnetic exchange interactions Ji j extracted from ferromagnetic (FM) and antiferromagnetic (AFM) configurations of several transition-metal oxide materials. We report that for realistic choices of Hubbard U and Hund's J parameters, LSDA+U and LDA+U calculations result in different values of the magnetic exchange constants and band gap. The dependence of the band gap on the magnetic configuration is stronger in LDA+U than in LSDA+U and we argue that this is the main reason why the configuration dependence of Ji j is found to be systematically more pronounced in LDA+U than in LSDA+U calculations. We report a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U , suggesting that LDA+U is a more appropriate method for estimating exchange interactions.

  1. Potential constants and centrifugal distortion constants of octahedral hexafluoride molecules

    Energy Technology Data Exchange (ETDEWEB)

    Manivannan, G [Government Thirumagal Mill' s Coll., Gudiyattam, Tamil Nadu (India)

    1981-04-01

    The kinetic constants method outlined by Thirugnanasambandham (1964) based on Wilson's (1955) group theory has been adapted in evaluating the potential constants for SF/sub 6/, SeF/sub 6/, WF/sub 6/, IrF/sub 6/, UF/sub 6/, NpF/sub 6/, and PuF/sub 6/ using the experimentally observed vibrational frequency data. These constants are used to calculate the centrifugal distortion constants for the first time.

  2. An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

    Science.gov (United States)

    Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

    2017-10-30

    In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  3. Transmission Electron Microscopy Specimen Preparation Method for Multiphase Porous Functional Ceramics

    DEFF Research Database (Denmark)

    Zhang, Wei; Kuhn, Luise Theil; Jørgensen, Peter Stanley

    2013-01-01

    An optimum method is proposed to prepare thin foil transmission electron microscopy (TEM) lamellae of multiphase porous functional ceramics: prefilling the pore space of these materials with an epoxy resin prior to focused ion beam milling. Several advantages of epoxy impregnation are demonstrated...... by successful preparation of TEM specimens that maintain the structural integrity of the entire lamella. Feasibility of the TEM alignment procedure is demonstrated, and ideal TEM analyses are illustrated on solid oxide fuel cell and solid oxide electrolysis cell materials. Some potential drawbacks of the TEM...

  4. Electron mobility in supercritical pentanes as a function of density and temperature

    International Nuclear Information System (INIS)

    Itoh, Kengo; Nakagawa, Kazumichi; Nishikawa, Masaru

    1988-01-01

    The excess electron mobility in supercritical n-, iso- and neopentane was measured isothermally as a function of density. The density-normalized mobility μN in all three isomers goes through a minimum at a density below the respective critical densities, and the mobility is quite temperature-dependent in this region, then goes through a minimum. The μN behavior around the minimum in n-pentane is well accounted for by the Cohen-Lekner model with the structure factor S(K) estimated from the speed of sound, while that in iso- and neopentane is not. (author)

  5. Estimation of cluster stability using the theory of electron density functional

    International Nuclear Information System (INIS)

    Borisov, Yu.A.

    1985-01-01

    Prospects of using simple versions of the electron density functional for studying the energy characteristics of cluster compounds Was discussed. These types of cluster compounds were considered: clusters of Cs, Be, B, Sr, Cd, Sc, In, V, Tl, I elements as intermediate form between molecule and solid body, metalloorganic Mo, W, Tc, Re, Rn clusters and elementoorganic compounds of nido-cluster type. The problem concerning changes in the binding energy of homoatomic clusters depending on their size and three-dimensional structure was analysed

  6. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....

  7. Electron Spin Resonance Shift and Linewidth Broadening of Nitrogen-Vacancy Centers in Diamond as a Function of Electron Irradiation Dose

    OpenAIRE

    Kim, Edwin; Acosta, Victor M.; Bauch, Erik; Budker, Dmitry; Hemmer, Philip R.

    2009-01-01

    A high-nitrogen-concentration diamond sample was subject to 200-keV electron irradiation using a transmission electron microscope. The optical and spin-resonance properties of the nitrogen-vacancy (NV) color centers were investigated as a function of the irradiation dose up to 6.4\\times1021 e-/cm2. The microwave transition frequency of the NV- center was found to shift by up to 0.6% (17.1 MHz) and the linewidth broadened with increasing electron-irradiation dose. Unexpectedly, the measured ma...

  8. Quantum mechanical methods for calculation of force constants

    International Nuclear Information System (INIS)

    Mullally, D.J.

    1985-01-01

    The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented

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

    CERN Document Server

    Khachatryan, Vardan; Tumasyan, Armen; Adam, Wolfgang; Bergauer, Thomas; Dragicevic, Marko; Erö, Janos; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Hartl, Christian; Hörmann, Natascha; Hrubec, Josef; Jeitler, Manfred; Kiesenhofer, Wolfgang; Knünz, Valentin; Krammer, Manfred; Krätschmer, Ilse; Liko, Dietrich; Mikulec, Ivan; Rabady, Dinyar; Rahbaran, Babak; Rohringer, Herbert; Schöfbeck, Robert; Strauss, Josef; Treberer-Treberspurg, Wolfgang; Waltenberger, Wolfgang; Wulz, Claudia-Elisabeth; Mossolov, Vladimir; Shumeiko, Nikolai; Suarez Gonzalez, Juan; Alderweireldt, Sara; Bansal, Monika; Bansal, Sunil; Cornelis, Tom; De Wolf, Eddi A; Janssen, Xavier; Knutsson, Albert; Luyckx, Sten; Ochesanu, Silvia; Rougny, Romain; Van De Klundert, Merijn; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Van Spilbeeck, Alex; Blekman, Freya; Blyweert, Stijn; D'Hondt, Jorgen; Daci, Nadir; Heracleous, Natalie; Keaveney, James; Lowette, Steven; Maes, Michael; Olbrechts, Annik; Python, Quentin; Strom, Derek; Tavernier, Stefaan; Van Doninck, Walter; Van Mulders, Petra; Van Onsem, Gerrit Patrick; Villella, Ilaria; Caillol, Cécile; Clerbaux, Barbara; De Lentdecker, Gilles; Dobur, Didar; Favart, Laurent; Gay, Arnaud; Grebenyuk, Anastasia; Léonard, Alexandre; Mohammadi, Abdollah; Perniè, Luca; Reis, Thomas; Seva, Tomislav; Thomas, Laurent; Vander Velde, Catherine; Vanlaer, Pascal; Wang, Jian; Zenoni, Florian; Adler, Volker; Beernaert, Kelly; Benucci, Leonardo; Cimmino, Anna; Costantini, Silvia; Crucy, Shannon; Dildick, Sven; Fagot, Alexis; Garcia, Guillaume; Mccartin, Joseph; Ocampo Rios, Alberto Andres; Ryckbosch, Dirk; Salva Diblen, Sinem; Sigamani, Michael; Strobbe, Nadja; Thyssen, Filip; Tytgat, Michael; Yazgan, Efe; Zaganidis, Nicolas; Basegmez, Suzan; Beluffi, Camille; Bruno, Giacomo; Castello, Roberto; Caudron, Adrien; Ceard, Ludivine; Da Silveira, Gustavo Gil; Delaere, Christophe; Du Pree, Tristan; Favart, Denis; Forthomme, Laurent; Giammanco, Andrea; Hollar, Jonathan; Jafari, Abideh; Jez, Pavel; Komm, Matthias; Lemaitre, Vincent; Nuttens, Claude; Pagano, Davide; Perrini, Lucia; Pin, Arnaud; Piotrzkowski, Krzysztof; Popov, Andrey; Quertenmont, Loic; Selvaggi, Michele; Vidal Marono, Miguel; Vizan Garcia, Jesus Manuel; Beliy, Nikita; Caebergs, Thierry; Daubie, Evelyne; Hammad, Gregory Habib; Aldá Júnior, Walter Luiz; Alves, Gilvan; Brito, Lucas; Correa Martins Junior, Marcos; Dos Reis Martins, Thiago; Mora Herrera, Clemencia; Pol, Maria Elena; Carvalho, Wagner; Chinellato, Jose; Custódio, Analu; Melo Da Costa, Eliza; De Jesus Damiao, Dilson; De Oliveira Martins, Carley; Fonseca De Souza, Sandro; Malbouisson, Helena; Matos Figueiredo, Diego; Mundim, Luiz; Nogima, Helio; Prado Da Silva, Wanda Lucia; Santaolalla, Javier; Santoro, Alberto; Sznajder, Andre; Tonelli Manganote, Edmilson José; Vilela Pereira, Antonio; Bernardes, Cesar Augusto; Dogra, Sunil; Tomei, Thiago; De Moraes Gregores, Eduardo; Mercadante, Pedro G; Novaes, Sergio F; Padula, Sandra; Aleksandrov, Aleksandar; Genchev, Vladimir; Iaydjiev, Plamen; Marinov, Andrey; Piperov, Stefan; Rodozov, Mircho; Stoykova, Stefka; Sultanov, Georgi; Vutova, Mariana; Dimitrov, Anton; Glushkov, Ivan; Hadjiiska, Roumyana; Kozhuharov, Venelin; Litov, Leander; Pavlov, Borislav; Petkov, Peicho; Bian, Jian-Guo; Chen, Guo-Ming; Chen, He-Sheng; Chen, Mingshui; Du, Ran; Jiang, Chun-Hua; Plestina, Roko; Romeo, Francesco; Tao, Junquan; Wang, Zheng; Asawatangtrakuldee, Chayanit; Ban, Yong; Li, Qiang; Liu, Shuai; Mao, Yajun; Qian, Si-Jin; Wang, Dayong; Zou, Wei; Avila, Carlos; Chaparro Sierra, Luisa Fernanda; Florez, Carlos; Gomez, Juan Pablo; Gomez Moreno, Bernardo; Sanabria, Juan Carlos; Godinovic, Nikola; Lelas, Damir; Polic, Dunja; Puljak, Ivica; Antunovic, Zeljko; Kovac, Marko; Brigljevic, Vuko; Kadija, Kreso; Luetic, Jelena; Mekterovic, Darko; Sudic, Lucija; Attikis, Alexandros; Mavromanolakis, Georgios; Mousa, Jehad; Nicolaou, Charalambos; Ptochos, Fotios; Razis, Panos A; Bodlak, Martin; Finger, Miroslav; Finger Jr, Michael; Assran, Yasser; Ellithi Kamel, Ali; Mahmoud, Mohammed; Radi, Amr; Kadastik, Mario; Murumaa, Marion; Raidal, Martti; Tiko, Andres; Eerola, Paula; Fedi, Giacomo; Voutilainen, Mikko; Härkönen, Jaakko; Karimäki, Veikko; Kinnunen, Ritva; Kortelainen, Matti J; Lampén, Tapio; Lassila-Perini, Kati; Lehti, Sami; Lindén, Tomas; Luukka, Panja-Riina; Mäenpää, Teppo; Peltola, Timo; Tuominen, Eija; Tuominiemi, Jorma; Tuovinen, Esa; Wendland, Lauri; Talvitie, Joonas; Tuuva, Tuure; Besancon, Marc; Couderc, Fabrice; Dejardin, Marc; Denegri, Daniel; Fabbro, Bernard; Faure, Jean-Louis; Favaro, Carlotta; Ferri, Federico; Ganjour, Serguei; Givernaud, Alain; Gras, Philippe; Hamel de Monchenault, Gautier; Jarry, Patrick; Locci, Elizabeth; Malcles, Julie; Rander, John; Rosowsky, André; Titov, Maksym; Baffioni, Stephanie; Beaudette, Florian; Busson, Philippe; Charlot, Claude; Dahms, Torsten; Dalchenko, Mykhailo; Dobrzynski, Ludwik; Filipovic, Nicolas; Florent, Alice; Granier de Cassagnac, Raphael; Mastrolorenzo, Luca; Miné, Philippe; Mironov, Camelia; Naranjo, Ivo Nicolas; Nguyen, Matthew; Ochando, Christophe; Paganini, Pascal; Regnard, Simon; Salerno, Roberto; Sauvan, Jean-Baptiste; Sirois, Yves; Veelken, Christian; Yilmaz, Yetkin; Zabi, Alexandre; Agram, Jean-Laurent; Andrea, Jeremy; Aubin, Alexandre; Bloch, Daniel; Brom, Jean-Marie; Chabert, Eric Christian; Collard, Caroline; Conte, Eric; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Goetzmann, Christophe; Le Bihan, Anne-Catherine; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Beaupere, Nicolas; Boudoul, Gaelle; Bouvier, Elvire; Brochet, Sébastien; Carrillo Montoya, Camilo Andres; Chasserat, Julien; Chierici, Roberto; Contardo, Didier; Depasse, Pierre; El Mamouni, Houmani; Fan, Jiawei; Fay, Jean; Gascon, Susan; Gouzevitch, Maxime; Ille, Bernard; Kurca, Tibor; Lethuillier, Morgan; Mirabito, Laurent; Perries, Stephane; Ruiz Alvarez, José David; Sabes, David; Sgandurra, Louis; Sordini, Viola; Vander Donckt, Muriel; Verdier, Patrice; Viret, Sébastien; Xiao, Hong; Tsamalaidze, Zviad; Autermann, Christian; Beranek, Sarah; Bontenackels, Michael; Edelhoff, Matthias; Feld, Lutz; Hindrichs, Otto; Klein, Katja; Ostapchuk, Andrey; Perieanu, Adrian; Raupach, Frank; Sammet, Jan; Schael, Stefan; Weber, Hendrik; Wittmer, Bruno; Zhukov, Valery; Ata, Metin; Brodski, Michael; Dietz-Laursonn, Erik; Duchardt, Deborah; Erdmann, Martin; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Klingebiel, Dennis; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Reithler, Hans; Schmitz, Stefan Antonius; Sonnenschein, Lars; Teyssier, Daniel; Thüer, Sebastian; Weber, Martin; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Haj Ahmad, Wael; Heister, Arno; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Kuessel, Yvonne; Künsken, Andreas; Lingemann, Joschka; Nowack, Andreas; Nugent, Ian Michael; Perchalla, Lars; Pooth, Oliver; Stahl, Achim; Asin, Ivan; Bartosik, Nazar; Behr, Joerg; Behrenhoff, Wolf; Behrens, Ulf; Bell, Alan James; Bergholz, Matthias; Bethani, Agni; Borras, Kerstin; Burgmeier, Armin; Cakir, Altan; Calligaris, Luigi; Campbell, Alan; Choudhury, Somnath; Costanza, Francesco; Diez Pardos, Carmen; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Flucke, Gero; Garay Garcia, Jasone; Geiser, Achim; Gunnellini, Paolo; Hauk, Johannes; Hempel, Maria; Horton, Dean; Jung, Hannes; Kalogeropoulos, Alexis; Kasemann, Matthias; Katsas, Panagiotis; Kieseler, Jan; Kleinwort, Claus; Krücker, Dirk; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lobanov, Artur; Lohmann, Wolfgang; Lutz, Benjamin; Mankel, Rainer; Marfin, Ihar; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Nayak, Aruna; Novgorodova, Olga; Ntomari, Eleni; Perrey, Hanno; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Ribeiro Cipriano, Pedro M; Roland, Benoit; Ron, Elias; Sahin, Mehmet Özgür; Salfeld-Nebgen, Jakob; Saxena, Pooja; Schmidt, Ringo; Schoerner-Sadenius, Thomas; Schröder, Matthias; Seitz, Claudia; Spannagel, Simon; Vargas Trevino, Andrea Del Rocio; Walsh, Roberval; Wissing, Christoph; Aldaya Martin, Maria; Blobel, Volker; Centis Vignali, Matteo; Draeger, Arne-Rasmus; Erfle, Joachim; Garutti, Erika; Goebel, Kristin; Görner, Martin; Haller, Johannes; Hoffmann, Malte; Höing, Rebekka Sophie; Kirschenmann, Henning; Klanner, Robert; Kogler, Roman; Lange, Jörn; Lapsien, Tobias; Lenz, Teresa; Marchesini, Ivan; Ott, Jochen; Peiffer, Thomas; Pietsch, Niklas; Poehlsen, Jennifer; Pöhlsen, Thomas; Rathjens, Denis; Sander, Christian; Schettler, Hannes; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Seidel, Markus; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Vanhoefer, Annika; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Feindt, Michael; Frensch, Felix; Giffels, Manuel; Hartmann, Frank; Hauth, Thomas; Husemann, Ulrich; Katkov, Igor; Kornmayer, Andreas; Kuznetsova, Ekaterina; Lobelle Pardo, Patricia; Mozer, Matthias Ulrich; Müller, Thomas; Nürnberg, Andreas; Quast, Gunter; Rabbertz, Klaus; Ratnikov, Fedor; Röcker, Steffen; Sieber, Georg; Simonis, Hans-Jürgen; Stober, Fred-Markus Helmut; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weiler, Thomas; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Giakoumopoulou, Viktoria Athina; Kyriakis, Aristotelis; Loukas, Demetrios; Markou, Athanasios; Markou, Christos; Psallidas, Andreas; Topsis-Giotis, Iasonas; Agapitos, Antonis; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Stiliaris, Efstathios; Aslanoglou, Xenofon; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Bencze, Gyorgy; Hajdu, Csaba; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Karancsi, János; Molnar, Jozsef; Palinkas, Jozsef; Szillasi, Zoltan; Makovec, Alajos; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Swain, Sanjay Kumar; Beri, Suman Bala; Bhatnagar, Vipin; Gupta, Ruchi; Bhawandeep, Bhawandeep; Kalsi, Amandeep Kaur; Kaur, Manjit; Kumar, Ramandeep; Mittal, Monika; Nishu, Nishu; Singh, Jasbir; Kumar, Ashok; Kumar, Arun; Ahuja, Sudha; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Ranjan, Kirti; Sharma, Varun; Banerjee, Sunanda; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dutta, Suchandra; Gomber, Bhawna; Jain, Sandhya; Jain, Shilpi; Khurana, Raman; Modak, Atanu; Mukherjee, Swagata; Roy, Debarati; Sarkar, Subir; Sharan, Manoj; Abdulsalam, Abdulla; Dutta, Dipanwita; Kailas, Swaminathan; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Banerjee, Sudeshna; Bhowmik, Sandeep; Chatterjee, Rajdeep Mohan; Dewanjee, Ram Krishna; Dugad, Shashikant; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Kole, Gouranga; Kumar, Sanjeev; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mohanty, Gagan Bihari; Parida, Bibhuti; Sudhakar, Katta; Wickramage, Nadeesha; Bakhshiansohi, Hamed; Behnamian, Hadi; Etesami, Seyed Mohsen; Fahim, Ali; Goldouzian, Reza; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Naseri, Mohsen; Paktinat Mehdiabadi, Saeid; Rezaei Hosseinabadi, Ferdos; Safarzadeh, Batool; Zeinali, Maryam; Felcini, Marta; Grunewald, Martin; Abbrescia, Marcello; Calabria, Cesare; Chhibra, Simranjit Singh; Colaleo, Anna; Creanza, Donato; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; 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Lacaprara, Stefano; Margoni, Martino; Montecassiano, Fabio; Pazzini, Jacopo; Pozzobon, Nicola; Ronchese, Paolo; Tosi, Mia; Vanini, Sara; Ventura, Sandro; Zucchetta, Alberto; Gabusi, Michele; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vitulo, Paolo; Biasini, Maurizio; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Spiezia, Aniello; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Broccolo, Giuseppe; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fiori, Francesco; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Moon, Chang-Seong; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Squillacioti, Paola; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Vernieri, Caterina; Barone, Luciano; Cavallari, Francesca; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Micheli, Francesco; Nourbakhsh, Shervin; Organtini, Giovanni; Paramatti, Riccardo; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Soffi, Livia; Traczyk, Piotr; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Casasso, Stefano; Costa, Marco; Degano, Alessandro; Demaria, Natale; Finco, Linda; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Musich, Marco; Obertino, Maria Margherita; Ortona, Giacomo; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Potenza, Alberto; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Tamponi, Umberto; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Schizzi, Andrea; Umer, Tomo; Zanetti, Anna; Chang, Sunghyun; Kropivnitskaya, Anna; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Park, Hyangkyu; Sakharov, Alexandre; Son, Dong-Chul; Kim, Tae Jeong; Kim, Jae Yool; Song, Sanghyeon; Choi, Suyong; Gyun, Dooyeon; Hong, Byung-Sik; Jo, Mihee; Kim, Hyunchul; Kim, Yongsun; Lee, Byounghoon; Lee, Kyong Sei; Park, Sung Keun; Roh, Youn; Choi, Minkyoo; Kim, Ji Hyun; Park, Inkyu; Ryu, Geonmo; Ryu, Min Sang; Choi, Young-Il; Choi, Young Kyu; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Seo, Hyunkwan; Yu, Intae; Juodagalvis, Andrius; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Casimiro Linares, Edgar; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-de La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Reucroft, Steve; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khan, Wajid Ali; Khurshid, Taimoor; Shoaib, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Cwiok, Mikolaj; Dominik, Wojciech; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michał; Wolszczak, Weronika; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Lloret Iglesias, Lara; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Konoplyanikov, Viktor; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Vorobyev, Andrey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Pozdnyakov, Ivan; Safronov, Grigory; Semenov, Sergey; Spiridonov, Alexander; Stolin, Viatcheslav; Vlasov, Evgueni; Zhokin, Alexander; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Vinogradov, Alexey; Belyaev, Andrey; Boos, Edouard; Dubinin, Mikhail; Dudko, Lev; Ershov, Alexander; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; 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D'Enterria, David; Dabrowski, Anne; David Tinoco Mendes, Andre; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dupont-Sagorin, Niels; Elliott-Peisert, Anna; Eugster, Jürg; Franzoni, Giovanni; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Glege, Frank; Guida, Roberto; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Hansen, Magnus; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lourenco, Carlos; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Marrouche, Jad; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Musella, Pasquale; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Perrozzi, Luca; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pierini, Maurizio; Pimiä, Martti; Piparo, Danilo; Plagge, Michael; Racz, Attila; Rolandi, Gigi; Rovere, Marco; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Sharma, Archana; Siegrist, Patrice; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Spiga, Daniele; Steggemann, Jan; Stieger, Benjamin; Stoye, Markus; Takahashi, Yuta; Treille, Daniel; Tsirou, Andromachi; Veres, Gabor Istvan; Wardle, Nicholas; Wöhri, Hermine Katharina; Wollny, Heiner; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Renker, Dieter; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Buchmann, Marco-Andrea; Casal, Bruno; Chanon, Nicolas; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Dünser, Marc; Eller, Philipp; Grab, Christoph; Hits, Dmitry; Hoss, Jan; Lustermann, Werner; Mangano, Boris; Marini, Andrea Carlo; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meister, Daniel; Mohr, Niklas; Nägeli, Christoph; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pauss, Felicitas; Peruzzi, Marco; Quittnat, Milena; Rebane, Liis; Rossini, Marco; Starodumov, Andrei; Takahashi, Maiko; Theofilatos, Konstantinos; Wallny, Rainer; Weber, Hannsjoerg Artur; Amsler, Claude; Canelli, Maria Florencia; Chiochia, Vincenzo; De Cosa, Annapaola; Hinzmann, Andreas; Hreus, Tomas; Kilminster, Benjamin; Lange, Clemens; Millan Mejias, Barbara; Ngadiuba, Jennifer; Robmann, Peter; Ronga, Frederic Jean; Taroni, Silvia; Verzetti, Mauro; Yang, Yong; Cardaci, Marco; Chen, Kuan-Hsin; Ferro, Cristina; Kuo, Chia-Ming; Lin, Willis; Lu, Yun-Ju; Volpe, Roberta; Yu, Shin-Shan; Chang, Paoti; Chang, You-Hao; Chang, Yu-Wei; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Dietz, Charles; Grundler, Ulysses; Hou, George Wei-Shu; Kao, Kai-Yi; Lei, Yeong-Jyi; Liu, Yueh-Feng; Lu, Rong-Shyang; Majumder, Devdatta; Petrakou, Eleni; Tzeng, Yeng-Ming; Wilken, Rachel; Asavapibhop, Burin; Singh, Gurpreet; Srimanobhas, Norraphat; Suwonjandee, Narumon; Adiguzel, Aytul; Bakirci, Mustafa Numan; Cerci, Salim; Dozen, Candan; Dumanoglu, Isa; Eskut, Eda; Girgis, Semiray; Gokbulut, Gul; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Kayis Topaksu, Aysel; Onengut, Gulsen; Ozdemir, Kadri; Ozturk, Sertac; Polatoz, Ayse; Sunar Cerci, Deniz; Tali, Bayram; Topakli, Huseyin; Vergili, Mehmet; Akin, Ilina Vasileva; Bilin, Bugra; Bilmis, Selcuk; Gamsizkan, Halil; Karapinar, Guler; Ocalan, Kadir; Sekmen, Sezen; Surat, Ugur Emrah; Yalvac, Metin; Zeyrek, Mehmet; Albayrak, Elif Asli; Gülmez, Erhan; Isildak, Bora; Kaya, Mithat; Kaya, Ozlem; Yetkin, Taylan; Cankocak, Kerem; Vardarli, Fuat Ilkehan; Levchuk, Leonid; Sorokin, Pavel; Brooke, James John; Clement, Emyr; Cussans, David; Flacher, Henning; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Jacob, Jeson; Kreczko, Lukasz; Lucas, Chris; Meng, Zhaoxia; Newbold, Dave M; Paramesvaran, Sudarshan; Poll, Anthony; Senkin, Sergey; Smith, Vincent J; Williams, Thomas; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Cockerill, David JA; 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Teodorescu, Liliana; Turner, Mark; Dittmann, Jay; Hatakeyama, Kenichi; Kasmi, Azeddine; Liu, Hongxuan; Scarborough, Tara; Charaf, Otman; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; Avetisyan, Aram; Bose, Tulika; Fantasia, Cory; Lawson, Philip; Richardson, Clint; Rohlf, James; St John, Jason; Sulak, Lawrence; Alimena, Juliette; Berry, Edmund; Bhattacharya, Saptaparna; Christopher, Grant; Cutts, David; Demiragli, Zeynep; Dhingra, Nitish; Ferapontov, Alexey; Garabedian, Alex; Heintz, Ulrich; Kukartsev, Gennadiy; Laird, Edward; Landsberg, Greg; Luk, Michael; Narain, Meenakshi; Segala, Michael; Sinthuprasith, Tutanon; Speer, Thomas; Swanson, Joshua; Breedon, Richard; Breto, Guillermo; Calderon De La Barca Sanchez, Manuel; Chauhan, Sushil; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Gardner, Michael; Ko, Winston; Lander, Richard; Miceli, Tia; Mulhearn, Michael; Pellett, Dave; Pilot, Justin; Ricci-Tam, Francesca; Searle, Matthew; Shalhout, Shalhout; Smith, John; Squires, Michael; Stolp, Dustin; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Cousins, Robert; Everaerts, Pieter; Farrell, Chris; Hauser, Jay; Ignatenko, Mikhail; Rakness, Gregory; Takasugi, Eric; Valuev, Vyacheslav; Weber, Matthias; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Ivova Rikova, Mirena; Jandir, Pawandeep; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Luthra, Arun; Malberti, Martina; Olmedo Negrete, Manuel; Shrinivas, Amithabh; Sumowidagdo, Suharyo; Wimpenny, Stephen; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; D'Agnolo, Raffaele Tito; Holzner, André; Kelley, Ryan; Klein, Daniel; Letts, James; Macneill, Ian; Olivito, Dominick; Padhi, Sanjay; Palmer, Christopher; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Sudano, Elizabeth; Tadel, Matevz; Tu, Yanjun; Vartak, Adish; Welke, Charles; Würthwein, Frank; Yagil, Avraham; Barge, Derek; Bradmiller-Feld, John; Campagnari, Claudio; Danielson, Thomas; Dishaw, Adam; Dutta, Valentina; Flowers, Kristen; Franco Sevilla, Manuel; Geffert, Paul; George, Christopher; Golf, Frank; Gouskos, Loukas; Incandela, Joe; Justus, Christopher; Mccoll, Nickolas; Richman, Jeffrey; Stuart, David; To, Wing; West, Christopher; Yoo, Jaehyeok; Apresyan, Artur; Bornheim, Adolf; Bunn, Julian; Chen, Yi; Duarte, Javier; Mott, Alexander; Newman, Harvey B; Pena, Cristian; Rogan, Christopher; Spiropulu, Maria; Timciuc, Vladlen; Vlimant, Jean-Roch; Wilkinson, Richard; Xie, Si; Zhu, Ren-Yuan; Azzolini, Virginia; Calamba, Aristotle; Carlson, Benjamin; Ferguson, Thomas; Iiyama, Yutaro; Paulini, Manfred; Russ, James; Vogel, Helmut; Vorobiev, Igor; Cumalat, John Perry; Ford, William T; Gaz, Alessandro; Krohn, Michael; Luiggi Lopez, Eduardo; Nauenberg, Uriel; Smith, James; Stenson, Kevin; Ulmer, Keith; Wagner, Stephen Robert; Alexander, James; Chatterjee, Avishek; Chaves, Jorge; Chu, Jennifer; Dittmer, Susan; Eggert, Nicholas; Mirman, Nathan; Nicolas Kaufman, Gala; Patterson, Juliet Ritchie; Ryd, Anders; Salvati, Emmanuele; Skinnari, Louise; Sun, Werner; Teo, Wee Don; Thom, Julia; Thompson, Joshua; Tucker, Jordan; Weng, Yao; Winstrom, Lucas; Wittich, Peter; Winn, Dave; Abdullin, Salavat; Albrow, Michael; Anderson, Jacob; Apollinari, Giorgio; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Bolla, Gino; Burkett, Kevin; Butler, Joel Nathan; Cheung, Harry; Chlebana, Frank; Cihangir, Selcuk; Elvira, Victor Daniel; Fisk, Ian; Freeman, Jim; Gao, Yanyan; Gottschalk, Erik; Gray, Lindsey; Green, Dan; Grünendahl, Stefan; Gutsche, Oliver; Hanlon, Jim; Hare, Daryl; Harris, Robert M; Hirschauer, James; Hooberman, Benjamin; Jindariani, Sergo; Johnson, Marvin; Joshi, Umesh; Kaadze, Ketino; Klima, Boaz; Kreis, Benjamin; Kwan, Simon; Linacre, Jacob; Lincoln, Don; Lipton, Ron; Liu, Tiehui; Lykken, Joseph; Maeshima, Kaori; Marraffino, John Michael; Martinez Outschoorn, Verena Ingrid; Maruyama, Sho; Mason, David; McBride, Patricia; Merkel, Petra; Mishra, Kalanand; Mrenna, Stephen; Musienko, Yuri; Nahn, Steve; Newman-Holmes, Catherine; O'Dell, Vivian; Prokofyev, Oleg; Sexton-Kennedy, Elizabeth; Sharma, Seema; Soha, Aron; Spalding, William J; Spiegel, Leonard; Taylor, Lucas; Tkaczyk, Slawek; Tran, Nhan Viet; Uplegger, Lorenzo; Vaandering, Eric Wayne; Vidal, Richard; Whitbeck, Andrew; Whitmore, Juliana; Yang, Fan; Acosta, Darin; Avery, Paul; Bortignon, Pierluigi; Bourilkov, Dimitri; Carver, Matthew; Cheng, Tongguang; Curry, David; Das, Souvik; De Gruttola, Michele; Di Giovanni, Gian Piero; Field, Richard D; Fisher, Matthew; Furic, Ivan-Kresimir; Hugon, Justin; Konigsberg, Jacobo; Korytov, Andrey; Kypreos, Theodore; Low, Jia Fu; Matchev, Konstantin; Milenovic, Predrag; Mitselmakher, Guenakh; Muniz, Lana; Rinkevicius, Aurelijus; Shchutska, Lesya; Snowball, Matthew; Sperka, David; Yelton, John; Zakaria, Mohammed; Hewamanage, Samantha; Linn, Stephan; Markowitz, Pete; Martinez, German; Rodriguez, Jorge Luis; Adams, Todd; Askew, Andrew; Bochenek, Joseph; Diamond, Brendan; Haas, Jeff; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Prosper, Harrison; Veeraraghavan, Venkatesh; Weinberg, Marc; Baarmand, Marc M; Hohlmann, Marcus; Kalakhety, Himali; Yumiceva, Francisco; Adams, Mark Raymond; Apanasevich, Leonard; Bazterra, Victor Eduardo; Berry, Douglas; Betts, Russell Richard; Bucinskaite, Inga; Cavanaugh, Richard; Evdokimov, Olga; Gauthier, Lucie; Gerber, Cecilia Elena; Hofman, David Jonathan; Khalatyan, Samvel; Kurt, Pelin; Moon, Dong Ho; O'Brien, Christine; Silkworth, Christopher; Turner, Paul; Varelas, Nikos; Bilki, Burak; Clarida, Warren; Dilsiz, Kamuran; Duru, Firdevs; Haytmyradov, Maksat; Merlo, Jean-Pierre; Mermerkaya, Hamit; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Ogul, Hasan; Onel, Yasar; Ozok, Ferhat; Penzo, Aldo; Rahmat, Rahmat; Sen, Sercan; Tan, Ping; Tiras, Emrah; Wetzel, James; Yi, Kai; Barnett, Bruce Arnold; Blumenfeld, Barry; Bolognesi, Sara; Fehling, David; Gritsan, Andrei; Maksimovic, Petar; Martin, Christopher; Swartz, Morris; Baringer, Philip; Bean, Alice; Benelli, Gabriele; Bruner, Christopher; Kenny III, Raymond Patrick; Malek, Magdalena; Murray, Michael; Noonan, Daniel; Sanders, Stephen; Sekaric, Jadranka; Stringer, Robert; Wang, Quan; Wood, Jeffrey Scott; Chakaberia, Irakli; Ivanov, Andrew; Khalil, Sadia; Makouski, Mikhail; Maravin, Yurii; Saini, Lovedeep Kaur; Shrestha, Shruti; Skhirtladze, Nikoloz; Svintradze, Irakli; Gronberg, Jeffrey; Lange, David; Rebassoo, Finn; Wright, Douglas; Baden, Drew; Belloni, Alberto; Calvert, Brian; Eno, Sarah Catherine; Gomez, Jaime; Hadley, Nicholas John; Kellogg, Richard G; Kolberg, Ted; Lu, Ying; Marionneau, Matthieu; Mignerey, Alice; Pedro, Kevin; Skuja, Andris; Tonjes, Marguerite; Tonwar, Suresh C; Apyan, Aram; Barbieri, Richard; Bauer, Gerry; Busza, Wit; Cali, Ivan Amos; Chan, Matthew; Di Matteo, Leonardo; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Gulhan, Doga; Klute, Markus; Lai, Yue Shi; Lee, Yen-Jie; Levin, Andrew; Luckey, Paul David; Ma, Teng; Paus, Christoph; Ralph, Duncan; Roland, Christof; Roland, Gunther; Stephans, George; Stöckli, Fabian; Sumorok, Konstanty; Velicanu, Dragos; Veverka, Jan; Wyslouch, Bolek; Yang, Mingming; Zanetti, Marco; Zhukova, Victoria; Dahmes, Bryan; Gude, Alexander; Kao, Shih-Chuan; Klapoetke, Kevin; Kubota, Yuichi; Mans, Jeremy; Pastika, Nathaniel; Rusack, Roger; Singovsky, Alexander; Tambe, Norbert; Turkewitz, Jared; Acosta, John Gabriel; Oliveros, Sandra; Avdeeva, Ekaterina; Bloom, Kenneth; Bose, Suvadeep; Claes, Daniel R; Dominguez, Aaron; Gonzalez Suarez, Rebeca; Keller, Jason; Knowlton, Dan; Kravchenko, Ilya; Lazo-Flores, Jose; Malik, Sudhir; Meier, Frank; Snow, Gregory R; Zvada, Marian; Dolen, James; Godshalk, Andrew; Iashvili, Ia; Kharchilava, Avto; Kumar, Ashish; Rappoccio, Salvatore; Alverson, George; Barberis, Emanuela; Baumgartel, Darin; Chasco, Matthew; Haley, Joseph; Massironi, Andrea; Morse, David Michael; Nash, David; Orimoto, Toyoko; Trocino, Daniele; Wang, Ren-Jie; Wood, Darien; Zhang, Jinzhong; Hahn, Kristan Allan; Kubik, Andrew; Mucia, Nicholas; Odell, Nathaniel; Pollack, Brian; Pozdnyakov, Andrey; Schmitt, Michael Henry; Stoynev, Stoyan; Sung, Kevin; Velasco, Mayda; Won, Steven; Brinkerhoff, Andrew; Chan, Kwok Ming; Drozdetskiy, Alexey; Hildreth, Michael; Jessop, Colin; Karmgard, Daniel John; Kellams, Nathan; Lannon, Kevin; Luo, Wuming; Lynch, Sean; Marinelli, Nancy; Pearson, Tessa; Planer, Michael; Ruchti, Randy; Valls, Nil; Wayne, Mitchell; Wolf, Matthias; Woodard, Anna; Antonelli, Louis; Brinson, Jessica; Bylsma, Ben; Durkin, Lloyd Stanley; Flowers, Sean; Hart, Andrew; Hill, Christopher; Hughes, Richard; Kotov, Khristian; Ling, Ta-Yung; Puigh, Darren; Rodenburg, Marissa; Smith, Geoffrey; Winer, Brian L; Wolfe, Homer; Wulsin, Howard Wells; Driga, Olga; Elmer, Peter; Hardenbrook, Joshua; Hebda, Philip; Hunt, Adam; Koay, Sue Ann; Lujan, Paul; Marlow, Daniel; Medvedeva, Tatiana; Mooney, Michael; Olsen, James; Piroué, Pierre; Quan, Xiaohang; Saka, Halil; Stickland, David; Tully, Christopher; Werner, Jeremy Scott; Zuranski, Andrzej; Brownson, Eric; Mendez, Hector; Ramirez Vargas, Juan Eduardo; Barnes, Virgil E; Benedetti, Daniele; Bortoletto, Daniela; De Mattia, Marco; Gutay, Laszlo; Hu, Zhen; Jha, Manoj; Jones, Matthew; Jung, Kurt; Kress, Matthew; Leonardo, Nuno; Lopes Pegna, David; Maroussov, Vassili; Miller, David Harry; Neumeister, Norbert; Radburn-Smith, Benjamin Charles; Shi, Xin; Shipsey, Ian; Silvers, David; Svyatkovskiy, Alexey; Wang, Fuqiang; Xie, Wei; Xu, Lingshan; Yoo, Hwi Dong; Zablocki, Jakub; Zheng, Yu; Parashar, Neeti; Stupak, John; Adair, Antony; Akgun, Bora; Ecklund, Karl Matthew; Geurts, Frank JM; Li, Wei; Michlin, Benjamin; Padley, Brian Paul; Redjimi, Radia; Roberts, Jay; Zabel, James; Betchart, Burton; Bodek, Arie; Covarelli, Roberto; de Barbaro, Pawel; Demina, Regina; Eshaq, Yossof; Ferbel, Thomas; Garcia-Bellido, Aran; Goldenzweig, Pablo; Han, Jiyeon; Harel, Amnon; Khukhunaishvili, Aleko; Petrillo, Gianluca; Vishnevskiy, Dmitry; Ciesielski, Robert; Demortier, Luc; Goulianos, Konstantin; Lungu, Gheorghe; Mesropian, Christina; Arora, Sanjay; Barker, Anthony; Chou, John Paul; Contreras-Campana, Christian; Contreras-Campana, Emmanuel; Duggan, Daniel; Ferencek, Dinko; Gershtein, Yuri; Gray, Richard; Halkiadakis, Eva; Hidas, Dean; Kaplan, Steven; Lath, Amitabh; Panwalkar, Shruti; Park, Michael; Patel, Rishi; Salur, Sevil; Schnetzer, Steve; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Rose, Keith; Spanier, Stefan; York, Andrew; Bouhali, Othmane; Castaneda Hernandez, Alfredo; Eusebi, Ricardo; Flanagan, Will; Gilmore, Jason; Kamon, Teruki; Khotilovich, Vadim; Krutelyov, Vyacheslav; Montalvo, Roy; Osipenkov, Ilya; Pakhotin, Yuriy; Perloff, Alexx; Roe, Jeffrey; Rose, Anthony; Safonov, Alexei; Sakuma, Tai; Suarez, Indara; Tatarinov, Aysen; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; Dudero, Phillip Russell; Faulkner, James; Kovitanggoon, Kittikul; Kunori, Shuichi; Lee, Sung Won; Libeiro, Terence; Volobouev, Igor; Appelt, Eric; Delannoy, Andrés G; Greene, Senta; Gurrola, Alfredo; Johns, Willard; Maguire, Charles; Mao, Yaxian; Melo, Andrew; Sharma, Monika; Sheldon, Paul; Snook, Benjamin; Tuo, Shengquan; Velkovska, Julia; Arenton, Michael Wayne; Boutle, Sarah; Cox, Bradley; Francis, Brian; Goodell, Joseph; Hirosky, Robert; Ledovskoy, Alexander; Li, Hengne; Lin, Chuanzhe; Neu, Christopher; Wood, John; Clarke, Christopher; Harr, Robert; Karchin, Paul Edmund; Kottachchi Kankanamge Don, Chamath; Lamichhane, Pramod; Sturdy, Jared; Belknap, Donald; Carlsmith, Duncan; Cepeda, Maria; Dasu, Sridhara; Dodd, Laura; Duric, Senka; Friis, Evan; Hall-Wilton, Richard; Herndon, Matthew; Hervé, Alain; Klabbers, Pamela; Lanaro, Armando; Lazaridis, Christos; Levine, Aaron; Loveless, Richard; Mohapatra, Ajit; Ojalvo, Isabel; Perry, Thomas; Pierro, Giuseppe Antonio; Polese, Giovanni; Ross, Ian; Sarangi, Tapas; Savin, Alexander; Smith, Wesley H; Taylor, Devin; Verwilligen, Piet; Vuosalo, Carl; Woods, Nathaniel

    2015-06-26

    The inclusive jet cross section for proton-proton collisions at a centre-of-mass energy of 7$~\\mathrm{TeV}$ was measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0$~\\mathrm{fb}^{-1}$. The measurement covers a phase space up to 2$~\\mathrm{TeV}$ in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass $M_{\\mathrm{Z}}$ is determined to be $\\alpha_S(M_{\\mathrm{Z}}) = 0.1185 \\pm 0.0019\\,(\\mathrm{exp})\\,^{+0.0060}_{-0.0037}\\,(\\mathrm{theo})$, which is in a...

  10. Mitochondrial electron transport chain functions in long-lived Ames dwarf mice

    Science.gov (United States)

    Choksi, Kashyap B.; Nuss, Jonathan E.; DeFord, James H.; Papaconstantinou, John

    2011-01-01

    The age-associated decline in tissue function has been attributed to ROS-mediated oxidative damage due to mitochondrial dysfunction. The long-lived Ames dwarf mouse exhibits resistance to oxidative stress, a physiological characteristic of longevity. It is not known, however, whether there are differences in the electron transport chain (ETC) functions in Ames tissues that are associated with their longevity. In these studies we analyzed enzyme activities of ETC complexes, CI-CV and the coupled CI-CII and CII-CIII activities of mitochondria from several tissues of young, middle aged and old Ames dwarf mice and their corresponding wild type controls to identify potential mitochondrial prolongevity functions. Our studies indicate that post-mitotic heart and skeletal muscle from Ames and wild-type mice show similar changes in ETC complex activities with aging, with the exception of complex IV. Furthermore, the kidney, a slowly proliferating tissue, shows dramatic differences in ETC functions unique to the Ames mice. Our data show that there are tissue specific mitochondrial functions that are characteristic of certain tissues of the long-lived Ames mouse. We propose that this may be a factor in the determination of extended lifespan of dwarf mice. PMID:21934186

  11. Strategic Functionalization of Single Walled Carbon Nanotubes to Manipulate Their Electronic and Optical Properties

    Science.gov (United States)

    Gifford, Brendan Joel

    Single-walled carbon nanotubes (SWCNTs) are unique materials that exhibit chirality-specific properties due to their one-dimensional confinement. As a result, they are explored for a wide range of applications including single-photon sources in communications devices. Despite progress in this area, SWCNTs still suffer from a relatively narrow range of energies of emission features that fall short of the 1500 nm desired for long-distance lossless data transfer. One approach that is frequently used to resolve this involves chemical functionalization with aryl groups. However, this approach is met with a number of fundamental issues. First, chirality-specific SWCNTs must be acquired for subsequent functionalization. Synthesis of such samples has thus far eluded experimental efforts. As such, post-synthetic non-covalent functionalization is required to break bundles and create disperse SWCNTs that can undergo further separation, processing, and functionalization. Second, a number of low-energy emission features are introduced upon functionalization across a 200 nm range. The origin of such diverse emission features remains unknown. The research presented here focuses on computationally addressing these issues. A series of polyfluorene polymers possessing sidechains of varying length are explored using molecular mechanics to determine the impact of alkyl sidechains on SWCNT-conjugated polymer interaction strength and morphology. Additionally, density functional theory (DFT) and linear-response time-dependent DFT (TDDFT) are used to explore the effect of functionalization on emission features. A prerequisite to these calculations involves constructing finite-length SWCNT systems with similar electronic structure to their infinite counterparts: a methodological approach for the formation of such systems is presented. The optical features for aryl-functionalized SWCNTs are then explored. It is shown that the predominant effect on the energies of emission features involves

  12. A comparative study between all-electron scalar relativistic ...

    Indian Academy of Sciences (India)

    using the density functional theory Perdew–Wang 1991 .... Every cluster has two figures, fisrt one for AER calculation and .... orbital electron cloud.59 All these factors might have ..... Huber K P and Herzberg G 1979 Constants of diatomic.

  13. Electrografting of diazonium-functionalized polyoxometalates: synthesis, immobilisation and electron-transfer characterisation from glassy carbon.

    Science.gov (United States)

    Rinfray, Corentin; Izzet, Guillaume; Pinson, Jean; Gam Derouich, Sarra; Ganem, Jean-Jacques; Combellas, Catherine; Kanoufi, Frédéric; Proust, Anna

    2013-10-04

    Polyoxometalates (POMs) are attractive candidates for the rational design of multi-level charge-storage materials because they display reversible multi-step reduction processes in a narrow range of potentials. The functionalization of POMs allows for their integration in hybrid complementary metal oxide semiconductor (CMOS)/molecular devices, provided that fine control of their immobilisation on various substrates can be achieved. Owing to the wide applicability of the diazonium route to surface modification, a functionalized Keggin-type POM [PW11 O39 {Ge(p-C6 H4 -CC-C6 H4 -${{\\rm N}{{+\\hfill \\atop 2\\hfill}}}$)}](3-) bearing a pending diazonium group was prepared and subsequently covalently anchored onto a glassy carbon electrode. Electron transfer with the immobilised POM was thoroughly investigated and compared to that of the free POM in solution. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Electronic Transport Properties of One Dimensional Zno Nanowires Studied Using Maximally-Localized Wannier Functions

    Science.gov (United States)

    Sun, Xu; Gu, Yousong; Wang, Xueqiang

    2012-08-01

    One dimensional ZnO NWs with different diameters and lengths have been investigated using density functional theory (DFT) and Maximally Localized Wannier Functions (MLWFs). It is found that ZnO NWs are direct band gap semiconductors and there exist a turn on voltage for observable current. ZnO nanowires with different diameters and lengths show distinctive turn-on voltage thresholds in I-V characteristics curves. The diameters of ZnO NWs are greatly influent the transport properties of ZnO NWs. For the ZnO NW with large diameter that has more states and higher transmission coefficients leads to narrow band gap and low turn on voltage. In the case of thinner diameters, the length of ZnO NW can effects the electron tunneling and longer supercell lead to higher turn on voltage.

  15. Practical considerations in the calculation of orientation distribution functions from electron back-scattered diffraction patterns

    International Nuclear Information System (INIS)

    Bowen, A.W.

    1994-01-01

    Using model data sets for the Brass orientation, the importance of scatter width, angular accuracy and grain size and volume fraction on the sensitivity of the calculated Orientation Distribution Functions have been determined in order to highlight some of the practical considerations needed in the processing of experimental data from individual grain orientation measurements determined by the Electron Back-Scattered Diffraction technique. It is suggested that the most appropriate scatter width can be calculated from the maximum function height versus scatter width curve in order to accommodate variations in texture sharpness. The sensitivity of the ODF to careful sample preparation, mounting and pattern analysis, in order to keep errors in angular accuracy to 1 or less is demonstrated, as is the imperative need to correct for the size of grains, and their volume fractions. (orig.)

  16. Corrections to the density-functional theory electronic spectrum: Copper phthalocyanine

    DEFF Research Database (Denmark)

    Vazquez, Hector; Jelinek, P.; Brandbyge, Mads

    2009-01-01

    A method for improving the electronic spectrum of standard Density-Functional Theory (DFT) calculations (i.e., LDA or GGA approximations) is presented, and its application is discussed for the case of the copper phthalocyanine (CuPc) molecule. The method is based on a treatment of exchange...... and correlation in a many-body Hamiltonian, and it leads to easy-to-evaluate corrections to the DFT eigenvalues. Self-interaction is largely corrected, so that the modified energy levels do not suffer from spurious crossings, as often encountered for CuPc in DFT, and they remedy the standard underestimation...... or semiempirical functionals for molecular levels, it can be easily applied to any local-orbital DFT approach, improving on several important limitations of standard DFT methods....

  17. Confinement effects on electron and phonon degrees of freedom in nanofilm superconductors: A Green function approach

    Science.gov (United States)

    Saniz, R.; Partoens, B.; Peeters, F. M.

    2013-02-01

    The Green function approach to the Bardeen-Cooper-Schrieffer theory of superconductivity is used to study nanofilms. We go beyond previous models and include effects of confinement on the strength of the electron-phonon coupling as well as on the electronic spectrum and on the phonon modes. Within our approach, we find that in ultrathin films, confinement effects on the electronic screening become very important. Indeed, contrary to what has been advanced in recent years, the sudden increases of the density of states when new bands start to be occupied as the film thickness increases, tend to suppress the critical temperature rather than to enhance it. On the other hand, the increase of the number of phonon modes with increasing number of monolayers in the film leads to an increase in the critical temperature. As a consequence, the superconducting critical parameters in such nanofilms are determined by these two competing effects. Furthermore, in sufficiently thin films, the condensate consists of well-defined subcondensates associated with the occupied bands, each with a distinct coherence length. The subcondensates can interfere constructively or destructively giving rise to an interference pattern in the Cooper pair probability density.

  18. Impact of the implementation of a well-designed electronic laboratory notebook on bioanalytical laboratory function.

    Science.gov (United States)

    Zeng, Jianing; Hillman, Mark; Arnold, Mark

    2011-07-01

    This paper shares experiences of the Bristol-Myers Squibb Company during the design, validation and implementation of an electronic laboratory notebook (ELN) into the GLP/regulated bioanalytical analysis area, as well as addresses the impact on bioanalytical laboratory functions with the implementation of the electronic notebook. Some of the key points covered are: knowledge management - the project-based electronic notebook takes full advantage of the available technology that focuses on data organization and sharing so that scientific data generated by individual scientists became department knowledge; bioanalytical workflows in the ELN - the custom-built workflows that include data entry templates, validated calculation processes, integration with laboratory information management systems/laboratory instruments, and reporting capability improve the data quality and overall workflow efficiency; regulatory compliance - carefully designed notebook reviewing processes, cross referencing of distributed information, audit trail and software validation reduce compliance risks. By taking into consideration both data generation and project documentation needs, a well-designed ELN can deliver significant improvements in laboratory efficiency, work productivity, and regulatory compliance.

  19. Formas estructurales de fuerza constante

    Directory of Open Access Journals (Sweden)

    Zalewski, Waclaw

    1963-05-01

    Full Text Available The author seeks to prove the need to obtain the most essential form in the various types of structures by applying a number of rational principles, of which the constant stress principle is one of the most decisive. The structural form should be a logical consequence of all its functional circumstances, and this requires a clear understanding of the general behaviour of each part of the structure, and also of the main stresses which operate on it, considered as a unitary whole. To complete his theoretical argument, the author gives some examples, in the design of which the criterion of constant stress has been adopted. The author considers the various aspects which are involved in obtaining a structural design that satisfies given functional and aesthetic requirements. In doing so he refers to his personal experience within Poland, and infers technical principles of general validity which should determine the rational design of the form, as an integrated aspect of the structural pattern. The projects which illustrate this paper are Polish designs of undoubted constructive significance, in which the principle of constant stress has been applied. Finally the author condenses his whole theory in a simple and straightforward practical formula, which should be followed if a truly rational form is to be achieved: the constancy of stress in the various structural elements.El autor se esfuerza en mostrar la necesidad de llegar a la forma real en las distintas estructuras siguiendo una serie de principios racionales, entre los que domina el criterio de la fuerza constante. La forma ha de ser una consecuencia lógica en todos sus aspectos, y esto exige un claro conocimiento del comportamiento general de cada una de las partes de la estructura, y de los esfuerzos generales que dominan en la misma al considerarla como un todo. Para completar la exposición de orden teórico, el autor presenta algunos ejemplos en cuyo proyecto se ha seguido el criterio de

  20. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

    International Nuclear Information System (INIS)

    Baruah, Tunna; Garnica, Amanda; Paggen, Marina; Basurto, Luis; Zope, Rajendra R.

    2016-01-01

    We study the electronic structure of C 60 fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C 60 -pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C 60 fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C 61 -butyric acid methyl ester (PCBM)-P3MT complex.