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Sample records for al excitation function

  1. Precise measurement of the 27Al(n,2n)26gAl excitation function near threshold and its relevance for fusion-plasma technology

    International Nuclear Information System (INIS)

    A new accurate measurement of the 27Al(n,2n)26Al excitation function leading to the ground state of 26Al(t1/2=7.1 x 105 years) in the near-threshold region (Eth=13.55 MeV) was performed, with the goal to achieve relative cross-sections with the highest accuracy possible using proven methods. In addition, the measurements were also designed to provide good absolute cross-section values, since absolute cross-sections are important for radioactive waste predictions in future fusion reactor materials. Samples of Al metal were irradiated with neutrons in the energy range near threshold (En=13.5-14.8 MeV) in Vienna and St. Petersburg, and at 14.8 MeV in Tokai-mura. In addition, irradiations with neutrons of higher energies (17 and 19 MeV) were performed in Tuebingen, to obtain also cross-section values well above threshold. The amount of 26Al produced during the irradiations was measured via accelerator mass spectrometry (AMS). With this system, a background as low as 3 x 10-15 for 26Al/27Al isotope ratios was obtained, corresponding to a (n,2n) cross-section of 0.04 mb. Utilizing AMS, cross-sections with much higher precision and considerably closer to the threshold than in previous investigations were measured. A substantial improvement in the knowledge of this excitation function was obtained. Its expected strongly non-linear behaviour near threshold makes the production of 26Al sensitive to temperature changes in a deuterium-tritium (D-T) fusion plasma. The prerequisite for such an application as a temperature monitor, namely a very well-known shape of the excitation function, was met. A quantitative prediction of the sensitivity of this method for monitoring the temperature in a D-T fusion plasma was therefore possible. (orig.)

  2. Cross-Correlation of Excitation Functions for Different Fragments and Different Scattering Angles in 27Al(19F, x) y Reactions

    Institute of Scientific and Technical Information of China (English)

    HAN Jian-Long; WU He-Yu; LI Zhi-Chang; LU Xiu-Qin; ZHAO Kui; ZHOU Ping; LIU Jian-Cheng; XU Guo-Ji; Sergey Yu Kun; WANG Qi; BAI Zhen; DONG Yu-Chuan; LI Song-Lin; DUAN Li-Min; XU Hu-Shan; XU Hua-Gen; CHEN Ruo-Fu

    2008-01-01

    @@ Excitation functions have been measured for different projectile-like fragments produced in 27 Al(19 F,x)y reactions at incident energies from 110.25 to 118. 75 Me V in 250 ke V steps. Strong cross section fluctuations of the excitation functions are observed. The cross-correlation coefficients of the excitation functions for different atomic number Z and for different scattering angle θcm have been deduced. These coefficients are much larger than the statistical theoretical calculated ones. This indicates that there are strong correlations between different exit channels in the dissipative heavy ion collision of 27 Al(19 F,x )y.

  3. Precise measurement of the sup 2 sup 7 Al(n,2n) sup 2 sup 6 sup g Al excitation function near threshold and its relevance for fusion-plasma technology

    CERN Document Server

    Wallner, A; Priller, A; Steier, P; Vonach, H; Chuvaev, S V; Filatenkov, A A; Ikeda, Y; Mertens, G; Rochow, W

    2003-01-01

    A new accurate measurement of the sup 2 sup 7 Al(n,2n) sup 2 sup 6 Al excitation function leading to the ground state of sup 2 sup 6 Al(t sub 1 sub / sub 2 =7.1 x 10 sup 5 years) in the near-threshold region (E sub t sub h =13.55 MeV) was performed, with the goal to achieve relative cross-sections with the highest accuracy possible using proven methods. In addition, the measurements were also designed to provide good absolute cross-section values, since absolute cross-sections are important for radioactive waste predictions in future fusion reactor materials. Samples of Al metal were irradiated with neutrons in the energy range near threshold (E sub n =13.5-14.8 MeV) in Vienna and St. Petersburg, and at 14.8 MeV in Tokai-mura. In addition, irradiations with neutrons of higher energies (17 and 19 MeV) were performed in Tuebingen, to obtain also cross-section values well above threshold. The amount of sup 2 sup 6 Al produced during the irradiations was measured via accelerator mass spectrometry (AMS). With this...

  4. Impedimetric Sensing Proprieties of ITO Electrodes Functionalized with PEDOT:PSS/Azo-Calix[4]Arene for the Detection of Al3+ Ions Under Light Excitation

    Science.gov (United States)

    Echabaane, M.; Rouis, A.; Mahjoub, M. A.; Bonnamour, I.; Ben Ouada, H.

    2016-08-01

    This study describes an investigation of the sensitivity of the azo-calix[4]arene/poly(3,4-ethylenedioxythiophene)/poly-(styrenesulfonate) (PEDOT:PSS) thin film deposited on the indium tin oxide (ITO) electrode surface toward aluminum ions (Al3+) under light excitation. Thin films were deposited by the spin-coating technique. Adhesion of these films to the ITO surface was highlighted by performing contact angle measurements. Then, interfaces of the azo-calix[4]arene/PEDOT:PSS thin film were characterized by impedance measurements using electrochemical impedance spectroscopy. Obtained impedance spectra were fitted using an equivalent circuit. Finally, evolutions of the different components of this circuit were studied. These evolutions show that the sensitivity of the azo-calix[4]arene/PEDOT:PSS/ITO electrode is remarkably improved under illumination.

  5. Evaluation of Excitation Function for 64Zn

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    <正>Present work concerns the evaluated neutron induced excitation function data for 64Zn, and mainly on (n, γ) reaction channel. The related experimental data were collected, analyzed and corrected for 64Zn

  6. Evaluation of Excitation Function for 182Ta

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    <正>Present work concerns the evaluated neutron induced excitation function data for 182Ta, and mainly on (n, γ) reaction channel. The related experimental data were collected, analyzed and corrected for 182Ta

  7. Fusion excitation functions involving transitional nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Rehm, K.E.; Jiang, C.L.; Esbensen, H. [and others

    1995-08-01

    Measurements of fusion excitation functions involving transitional nuclei {sup 78}Kr and {sup 100}Mo showed a different behavior at low energies, if compared to measurements with {sup 86}Kr and {sup 92}Mo. This points to a possible influence of nuclear structure on the fusion process. One way to characterize the structure of vibrational nuclei is via their restoring force parameters C{sub 2} which can be calculated from the energy of the lowest 2{sup +} state and the corresponding B(E2) value. A survey of the even-even nuclei between A = 28-150 shows strong variations in C{sub 2} values spanning two orders of magnitude. The lowest values for C{sub 2} are observed for {sup 78}Kr, {sup 104}Ru and {sup 124}Xe followed by {sup 74,76}Ge, {sup 74,76}Se, {sup 100}Mo and {sup 110}Pd. In order to learn more about the influence of {open_quotes}softness{close_quotes} on the sub-barrier fusion enhancement, we measured cross sections for evaporation residue production for the systems {sup 78}Kr + {sup 104}Ru and {sup 78}Kr + {sup 76}Ge with the gas-filled magnet technique. For both systems, fusion excitation functions involving the closed neutron shell nucleus {sup 86}Kr were measured previously. The data are presently being analyzed.

  8. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

    Energy Technology Data Exchange (ETDEWEB)

    Filatov, Michael, E-mail: mike.filatov@gmail.com [Department of Chemistry, Southern Methodist University, 3215 Daniel Avenue, Dallas, Texas 75275-0314 (United States); Huix-Rotllant, Miquel; Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, D-60438 Frankfurt am Main (Germany)

    2015-05-14

    State-averaged (SA) variants of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, SA-REKS and state-interaction (SI)-SA-REKS, implement ensemble density functional theory for variationally obtaining excitation energies of molecular systems. In this work, the currently existing version of the SA-REKS method, which included only one excited state into the ensemble averaging, is extended by adding more excited states to the averaged energy functional. A general strategy for extension of the REKS-type methods to larger ensembles of ground and excited states is outlined and implemented in extended versions of the SA-REKS and SI-SA-REKS methods. The newly developed methods are tested in the calculation of several excited states of ground-state multi-reference systems, such as dissociating hydrogen molecule, and excited states of donor–acceptor molecular systems. For hydrogen molecule, the new method correctly reproduces the distance dependence of the lowest excited state energies and describes an avoided crossing between the doubly excited and singly excited states. For bithiophene–perylenediimide stacked complex, the SI-SA-REKS method correctly describes crossing between the locally excited state and the charge transfer excited state and yields vertical excitation energies in good agreement with the ab initio wavefunction methods.

  9. On the Nature of Optical Excitations in Hydrogenated Aluminium Cluster Al4H6: A Theoretical Study

    CERN Document Server

    Sahu, Sridhar

    2010-01-01

    In this paper, we present a theoretical investigation of photoabsorption spectrum of the newly synthesized hydrogenated cluster of aluminium, Al4H6. The calculations are performed using both the wave-function-based semi-empirical method employing the complete neglect of differential overlap (CNDO) model accompanied, by large-scale configuration interaction (CI) technique, and the ab initio time-dependent density functional theory (TDDFT) approach. We carefully analyze the many-particle wave functions of various excited states up to 8 eV, and find that they are dominated by single-particle band to band excitations. This is in sharp contrast to bare aluminium clusters, in general, and Al4, in particular, whose optical excitations are plasmonic in nature. We attribute this difference to be a consequence of hydrogenation.

  10. Exact ensemble density-functional theory for excited states

    CERN Document Server

    Yang, Zeng-hui; Pribram-Jones, Aurora; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A

    2014-01-01

    We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) of excited states from the ground and excited states of helium. The exchange-correlation potential is compared with current approximations, which miss prominent features. The ensemble derivative discontinuity is tested, and the virial theorem is proven and illustrated.

  11. Functional Integrals and Collective Excitations in Boson-Fermion Model

    Institute of Scientific and Technical Information of China (English)

    YAN Jun

    2006-01-01

    In this paper, collective excitations in the boson-fermion model are investigated by means of functional integration method. The equations of energy gap and excitation spectrum are derived. Moreover, the Bose energy spectrum of zero wave vector Fermi fields is also calculated.

  12. Density functional theory generalized to degenerate excited states

    International Nuclear Information System (INIS)

    In this paper it is shown that the density functional theory can be generalized to systems with degenerate excited states. There is a one-to-one map between the subspace, spanned by the ground state and any one of the first degenerate excited states, and the sum of their densities. But only a one way correspondence exists between external potential and subspace, as well as between external potential and the sum of densities. The extension of the Hohenberg-Kohn-Sham theory for degenerate excited states has also been developed. (author)

  13. AlN-based piezoelectric bimorph microgenerator utilizing low-level non-resonant excitation

    Science.gov (United States)

    Hampl, Stefan; Cimalla, Volker; Polster, Tobias; Hoffmann, Martin

    2011-06-01

    This work aims for utilizing human ocular motion for the self-sufficient power supply of a minimally invasive implantable monitoring system for intraocular pressure (IOP). With a proven piezoelectric functionality (d33>5 pm/V), nanocrystalline thin films of aluminum nitride (AlN) provide a good capability for micromechanical energy harvesting (EH) in medical applications. Many d31-mode microcantilever architectures are poorly suited for human-induced EH: Resonant mass-spring-damper systems are tested under high, narrow-band excitation frequencies. However, human motions, e.g. vibrations of eyeballs are marked by their low frequency, unpredictable, mainly aperiodic and time-varying signature. Different vibration types and directions are 3-dimensionally superimposed. Saccadic eye movements are favorable for inertial microgenerators because of their high dynamic loading (ω<=1000°/s). Our generator concept (symmetric active/active-parallel-bimorph cantilever) enables a high structural compliance by maximizing the piezoactive volume at very low cantilever thicknesses (<1 μm). An increased length and seismic mass enable an effective excitation by low-level aperiodic vibrations such as saccadic acceleration impulses. Analytic calculations and FEA-simulations investigate the potential distribution and transient response of different bimorph structures (length 200- 1000 μm, width 20-200 μm) on broadband vibrations. First released monomorph and bimorph structures show very low resonant frequencies and an adequate robustness.

  14. Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory.

    Science.gov (United States)

    Hubert, Mickaël; Jensen, Hans Jørgen Aa; Hedegård, Erik D

    2016-01-14

    Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases thymine, uracil, cytosine, and adenine, using a hybrid between complete active space self-consistent field (CASSCF) and DFT methods. The method is based on range separation, thereby avoiding all double-counting of electron correlation and is denoted long-range CASSCF short-range DFT (CAS-srDFT). Using a linear response extension of CAS-srDFT, we compare the first 7-8 excited states of the nucleobases with perturbative multireference approaches as well as coupled cluster based methods. Our results show that the CAS-srDFT method can provide accurate excitation energies in good correspondence with the computationally more expensive methods. PMID:26669578

  15. Thick-target transmission method for excitation functions of interaction cross sections

    CERN Document Server

    Aikawa, M; Imai, S

    2016-01-01

    We propose a method, called as thick-target transmission (T3) method, to obtain an excitation function of interaction cross sections. In an ordinal experiment to measure the excitation function of interaction cross sections by the transmission method, we need to change the beam energy for each cross section. In the T3 method, the excitation function is derived from the beam attenuations measured at the targets of different thicknesses without changing the beam energy. The advantage of the T3 method is the simplicity and availability for radioactive beams. To confirm the availability, we perform a simulation for the 12C+27Al system with the PHITS code instead of actual experiments. Our results have large uncertainties but well reproduce the tendency of the experimental data.

  16. Luminescent properties of Al2O3:Ce single crystalline films under synchrotron radiation excitation

    Science.gov (United States)

    Zorenko, Yu.; Zorenko, T.; Gorbenko, V.; Savchyn, V.; Voznyak, T.; Fabisiak, K.; Zhusupkalieva, G.; Fedorov, A.

    2016-09-01

    The paper is dedicated to study the luminescent and scintillation properties of the Al2O3:Ce single crystalline films (SCF) grown by LPE method onto saphire substrates from PbO based flux. The structural quality of SCF samples was investigated by XRD method. For characterization of luminescent properties of Al2O3:Ce SCFs the cathodoluminescence spectra, scintillation light yield (LY) and decay kinetics under excitation by α-particles of Pu239 source were used. We have found that the scintillation LY of Al2O3:Ce SCF samples is relatively large and can reach up to 50% of the value realized in the reference YAG:Ce SCF. Using the synchrotron radiation excitation in the 3.7-25 eV range at 10 K we have also determined the basic parameters of the Ce3+ luminescence in Al2O3 host.

  17. Excitations and benchmark ensemble density functional theory for two electrons

    CERN Document Server

    Pribram-Jones, Aurora; Trail, John R; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A

    2014-01-01

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  18. Resonant indirect excitation of Gd{sup 3+} in AlN thin films

    Energy Technology Data Exchange (ETDEWEB)

    Ishizu, Yuta; Tsuji, Kazuma; Harada, Yukihiro; Kita, Takashi [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1 Rokkodai, Nada, Kobe 657-8501 (Japan); Chigi, Yoshitaka; Nishimoto, Tetsuro; Tanaka, Hiroyuki; Kobayashi, Mikihiro [YUMEX INC., 400 Itoda, Yumesaki, Himeji, Hyogo 671-2114 (Japan); Ishihara, Tsuguo; Izumi, Hirokazu [Hyogo Prefectural Institute of Technology, 3-1-12 Yukihira, Suma, Kobe 654-0037 (Japan)

    2014-05-07

    We studied the efficient indirect excitation of Gd{sup 3+} ions in AlN thin films. C-axis oriented polycrystalline thin films of Al{sub 0.997}Gd{sub 0.003}N/AlN were grown on fused silica substrates using a reactive radio-frequency magnetron sputtering technique. The intra-orbital electron transition in Gd{sup 3+} showed a narrow luminescence line at 3.9 eV. The photoluminescence (PL) excitation (PLE) spectrum exhibited a peak originating from efficient indirect energy transfer from the band edge of AlN to Gd{sup 3+} ions. The PLE peak shifted and the PL intensity showed a dramatic change when the AlN band gap was varied by changing the temperature. Energy scanning performed by changing the band-gap energy of AlN with temperature revealed several resonant channels of energy transfer into the higher excited states of Gd{sup 3+}.

  19. Excitation Functions of Deuteron Induced Nuclear Reactions on Iron

    International Nuclear Information System (INIS)

    The excitation functions were measured for nuclear reactions induced by deuterons on natural iron leading to the production of 52g,54Mn and 55,56,57,58gCo radionuclides in the energy range from threshold energy up to 10 MeV. The measured data were compared with other measured data and also with the results of theoretical calculations using the default parameters of the codes EMPIRE-3.0 and TALYS. The coulomb barrier Bc for iron target was calculated and the excitation curves were discussed taking in consideration the deuteron breakup and the pre-equilibrium emission processes. The integral yields of 55,56,57,58gCO radionuclides were calculated as a function of deuteron energy

  20. Leptin regulation of neuronal excitability and cognitive function

    OpenAIRE

    Harvey., Jenni

    2007-01-01

    Leptin, a hormone produced by adipocytes, provides signals to specific regions of the hypothalamus to control energy homeostasis. However, the past decade of research has not only revealed that leptin receptors are widely expressed in the CNS, but has also identified numerous additional functions for this hormone in the brain. In particular, there is evidence that leptin influences neuronal excitability via the activation as well as trafficking of specific potassium channels in several brain ...

  1. Excitation and de-excitation mechanisms of Er-doped GaAs and AlGaAs. Doctoral thesis

    Energy Technology Data Exchange (ETDEWEB)

    Elsaesser, D.W.

    1992-12-01

    Electrical and optical characterization have been performed on GaAs and AlxGa1-xAs samples doped with Er either by ion implantation or during Molecular Beam Epitaxial (MBE) growth. Deep Level Transient Spectroscopy (DLTS) and Temperature-Dependent Hall Effect (TDH) measurements indicated the presence of two hole traps in Er-doped GaAs, at 35 and 360 meV above the valence band maximum. The former (shallower) center was thought to be due to Er substituting for a Ga atom (ErGa) and giving rise to an isoelectronic impurity potential. The second center was attributed to an Er atom occupying an interstitial position (Er(i)). Annealing studies performed on Er-implanted GaAs indicated that the ErGa center preferentially formed at higher annealing temperatures ( > 850 deg C), with the Er(i) reaching a maximum concentration at an annealing temperature of around 750 deg C. Optical characterization performed by Photoluminescence (PL) measurements showed that the Er(i) center gave a much stronger Er-related intra-4f shell emission. Mechanisms for the excitation of the 4f shells of these two centers are discussed. Similar optically active Eri centers may be forming in AlGaAs....Rare earth, Er, DLTS, Isoelectronic, GaAs, AlGaAs, Ion implantation, MBE, Luminescence, Hall effect.

  2. Aluminum resistance in wheat involves maintenance of leaf Ca(2+) and Mg(2+) content, decreased lipid peroxidation and Al accumulation, and low photosystem II excitation pressure.

    Science.gov (United States)

    Moustaka, Julietta; Ouzounidou, Georgia; Bayçu, Gülriz; Moustakas, Michael

    2016-08-01

    The phytotoxic aluminum species (Al(3+)) is considered as the primary factor limiting crop productivity in over 40 % of world's arable land that is acidic. We evaluated the responses of two wheat cultivars (Triticum aestivum L.) with differential Al resistance, cv. Yecora E (Al-resistant) and cv. Dio (Al-sensitive), exposed to 0, 37, 74 and 148 μM Al for 14 days in hydroponic culture at pH 4.5. With increasing Al concentration, leaf Ca(2+) and Mg(2+) content decreased, as well as the effective quantum yield of photosystem II (PSII) photochemistry (Φ PSII ), while a gradual increase in leaf membrane lipid peroxidation, Al accumulation, photoinhibition (estimated as F v /F m ), and PSII excitation pressure (1 - q p ) occurred. However, the Al-resistant cultivar with lower Al accumulation, retained larger concentrations of Ca(2+) and Mg(2+) in the leaves and kept a larger fraction of the PSII reaction centres (RCs) in an open configuration, i.e. a higher ratio of oxidized to reduced quinone A (QA), than plants of the Al-sensitive cultivar. Four times higher Al concentration in the nutrient solution was required for Al-resistant plants (148 μM Al) than for Al-sensitive (37 μM Al), in order to establish the same closed RCs. Yet, the decline in photosynthetic efficiency in the cultivar Dio was not only due to closure of PSII RCs but also to a decrease in the quantum yield of the open RCs. We suggest that Al(3+) toxicity may be mediated by nutrient deficiency and oxidative stress, and that Al-resistance of the wheat cultivar Yecora E, may be due at least partially, from the decreased Al accumulation that resulted to decreased reactive oxygen species (ROS) formation. However, under equal internal Al accumulation (exposure Al concentration: Dio 74 μM, Yecora E 148 μM) that resulted to the same oxidative stress, the reduced PSII excitation pressure and the better PSII functioning of the Al-resistant cultivar was probably due to the larger concentrations of Ca

  3. Excitation function calculations for α + 93Nb nuclear reactions

    Science.gov (United States)

    Yiğit, M.; Tel, E.; Sarpün, İ. H.

    2016-10-01

    In this study, the excitation functions of alpha-induced reactions on the 93Nb target nucleus were calculated by using ALICE-ASH code. The hybrid model, Weisskopf-Ewing model and geometry dependent hybrid model in this code were used to understand the alpha-niobium interaction. The contribution on the nuclear interaction of compound and pre-compound processes, with variation of the incident alpha particle energy, was presented. Furthermore, the reaction cross sections were calculated by using different level density models such as Superfluid nuclear model, Fermi gas model and Kataria-Ramamurthy Fermi gas model. Obtaining a good agreement between the calculated and the measured cross sections, the exciton numbers and the nuclear level density models were varied. Finally, the proper choice of the exciton numbers and the nuclear level density models was found to be quite important in order to obtain the more realistic cross section values.

  4. Gamma-ray strength functions in thermally excited rotating nuclei

    CERN Document Server

    Døssing, T; Maj, A; Matsuo, M; Vigezzi, E; Bracco, A; Leoni, S; Broglia, R A

    2001-01-01

    A general discussion and illustration is given of strength functions for rotational transitions in two-dimensional E(gamma_1) x E(gamma_2) spectra. Especially, a narrow component should be proportional to the compound damping width, related to the mixing of basis rotational bands into compound bands with fragmented transition strength. Three E(gamma_1) x E(gamma_2) spectra are made by setting gates on triple coincidences, selecting cascades which feed into specific low-lying bands in the nucleus 168Hf. In each of the gated spectra, we find a ridge, carrying about 100 decay paths. This ridge is ascribed to rotational transitions in the excitation energy range of 1.0 to 1.5 MeV above the yrast line. The FWHM of the ridges are around 40 keV, about a factor of two smaller than calculated on the basis of mixed cranked mean field bands.

  5. Some light-ion excitation-function measurements on titanium, yttrium, and europium, and associated results

    Energy Technology Data Exchange (ETDEWEB)

    West, H.I. Jr. [ed.; Lanier, R.G.; Mustafa, M.G.; Nuckolls, R.M.; Nagle, R.J.; O`Brien, H. [Lawrence Livermore National Lab., CA (United States); Frehaut, J.; Adam, A.; Philis, C. [Service de Physique et Techniques Nucleaires, Centre d`Etudes Bruyeres-le-Chatel, Boite Postale 12 (France)

    1993-11-01

    This report discusses: Fabrication of Plastic-Matrix-Encapsulated Accelerator Targets and Their Use in Measuring Nuclear Excitation Functions; Correcting Excitation Function Data in the Low Energy Region for Finite Thickness of the Target Foils, Including Effects of Straggling; Excitation Functions for the Nuclear Reactions on Titanium Leading to the Production {sup 48}V, {sup 44}Sc and {sup 47}Sc by Proton, Deuteron and Triton Irradiations at 0--35 MeV; Some Excitation Functions of Proton and Deuteron Induced Reactions on {sup 89}Y; Measurements of the Excitation Functions of the Isobaric Chain {sup 87}Y, {sup 87}Y{sup m}, {sup 87}Y{sup g} and {sup 87}Sr{sup m}; Levels in {sup 87}Y Observed in the Decay of {sup 87}Zr; and Nuclear Reaction Excitation Functions from the Irradiation of {sup 151,153}Eu with Protons And deuterons up to 35 MeV.

  6. Excitations

    Energy Technology Data Exchange (ETDEWEB)

    Dorner, B. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)

    1996-12-31

    A short introduction to instrumental resolution is followed by a discussion of visibilities of phonon modes due to their eigenvectors. High precision phonon dispersion curves in GaAs are presented together with `ab initio` calculations. Al{sub 2}O{sub 3} is taken as an example of selected visibility due to group theory. By careful determination of phonon intensities eigenvectors can be determined, such as in Silicon and Diamond. The investigation of magnon modes is shown for the garnet Fe{sub 2}Ca{sub 3}(GeO{sub 4}){sub 3}, where also a quantum gap due to zero point spin fluctuations was observed. The study of the splitting of excitons in CsFeCl{sub 3} in an applied magnetic field demonstrates the possibilities of neutron polarisation analysis, which made it possible to observe a mode crossing. An outlook to inelastic X-ray scattering with very high energy resolution of synchrotron radiation is given with the examples of phonons in Beryllium and in water. (author) 19 figs., 36 refs.

  7. Excitations

    International Nuclear Information System (INIS)

    A short introduction to instrumental resolution is followed by a discussion of visibilities of phonon modes due to their eigenvectors. High precision phonon dispersion curves in GaAs are presented together with 'ab initio' calculations. Al2O3 is taken as an example of selected visibility due to group theory. By careful determination of phonon intensities eigenvectors can be determined, such as in Silicon and Diamond. The investigation of magnon modes is shown for the garnet Fe2Ca3(GeO4)3, where also a quantum gap due to zero point spin fluctuations was observed. The study of the splitting of excitons in CsFeCl3 in an applied magnetic field demonstrates the possibilities of neutron polarisation analysis, which made it possible to observe a mode crossing. An outlook to inelastic X-ray scattering with very high energy resolution of synchrotron radiation is given with the examples of phonons in Beryllium and in water. (author) 19 figs., 36 refs

  8. Is There a Linear Building Transfer Function for Small Excitation?

    Science.gov (United States)

    Clinton, J. F.; Heaton, T. H.

    2003-12-01

    In the absence of actual building accelerometer data, the linear response of a structure to strong ground motion is estimated by the convolution of the dynamic response of the structure with an input ground motion. The input motion is usually provided by a local `reference' station record. In this study, we look at whether actual recorded ground motion at two instrumented buildings with well studied dynamic properties can be satisfactorily modeled using a local ground station. All stations record continuous 24-bit data streams on the CISN network, so analysis of a variety of weak earthquake motions, as well as ambient noise, is possible. Our buildings are the 9-story reinforced concrete Millikan Library (CISN Station MIK) and the 3-story braced steel frame Broad Center (CBC), both on the Caltech Campus. Motions recorded on their upper floors are compared with motions from ground stations located in the basement of a lightweight wood-frame house (GSA), and in a subsurface vault (CRP). All stations are within 200m of each other. Recent work using the new continuous datastream indicates that the natural frequencies of these structures can vary by up to 5% during normal ambient conditions, due to such factors as changing building usage, diurnal temperature variation, and wind/rainfall events. These shifts can be sudden, and models of building motions are sensitive to these previously un-documented changes. Further, during stronger motions, such as forced vibration testing, and minor earthquake shaking, natural frequencies are shown to drop by up to 10% (2003 M5.4 Big Bear Earthquake, Δ = 119km), with near-instantaneous recovery once the excitation is over. Moderate earthquakes can temporarily reduce frequencies by up to 30% with no apparent structural damage (1971 M6.6 San Fernando Earthquake, Δ = 31km). Post-event permanent reductions of about 10% have been observed. The ability to monitor these evolving dynamic characteristics makes a re-evaluation of the

  9. The effect of the excitation and of the temperature on the photoluminescence circular polarization of AlInAs/AlGaAs quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Sellami, N. [Unite de Recherche de Physique des Semiconducteurs et Capteurs, Institut Preparatoire aux Etudes Scientifiques et Techniques, La Marsa 2070 (Tunisia); Melliti, A., E-mail: adnenmelliti@yahoo.fr [Unite de Recherche de Physique des Semiconducteurs et Capteurs, Institut Preparatoire aux Etudes Scientifiques et Techniques, La Marsa 2070 (Tunisia); Sahli, A.; Maaref, M.A. [Unite de Recherche de Physique des Semiconducteurs et Capteurs, Institut Preparatoire aux Etudes Scientifiques et Techniques, La Marsa 2070 (Tunisia); Testelin, C. [Institut des NanoSciences de Paris, Campus Boucicaut, Universites Paris 6 et 7, CNRS, UMR7588, 140 rue de Lourmel, 75015 Paris (France); Kuszelewiez, R. [Laboratoire de Photonique et Nanostructures, CNRS, UPR 20 (France)

    2009-12-15

    In this paper, we present a study of photoluminescence (PL) from AlInAs/AlGaAs quantum dots (QDs) structures grown by molecular beam epitaxy. Specifically, we describe the effects of the temperature and of the excitation density on the photoluminescence circular polarization. We have found that the circular polarization degree depends on temperature. On the other hand, the study of the excitation density dependent circular polarization PL degree shows that the last increases in the case of the sample of weak dot density. However, in the case of large dot density, it is almost constant in the excitation density range from 0.116 W cm{sup -2} to 9 W cm{sup -2}.

  10. The effect of the excitation and of the temperature on the photoluminescence circular polarization of AlInAs/AlGaAs quantum dots

    International Nuclear Information System (INIS)

    In this paper, we present a study of photoluminescence (PL) from AlInAs/AlGaAs quantum dots (QDs) structures grown by molecular beam epitaxy. Specifically, we describe the effects of the temperature and of the excitation density on the photoluminescence circular polarization. We have found that the circular polarization degree depends on temperature. On the other hand, the study of the excitation density dependent circular polarization PL degree shows that the last increases in the case of the sample of weak dot density. However, in the case of large dot density, it is almost constant in the excitation density range from 0.116 W cm-2 to 9 W cm-2.

  11. The Hawkes process with different excitation functions and its asymptotoc behavior

    DEFF Research Database (Denmark)

    Fierro, Raúl; Leiva, Víctor; Møller, Jesper

    The standard Hawkes process is constructed from a homogeneous Poisson process and using the same exciting function for dierent generations of offspring. We propose an extension of this process by considering different exciting functions. This consideration could be important to be taken...

  12. Optimized basis functions for slot antennas excited by coplanar waveguides

    NARCIS (Netherlands)

    Neto, A.; Maagt, P.de; Maci, S.

    2003-01-01

    A method is proposed for the analysis of slot antennas excited by coplanar waveguides. First, a standard integral equation for the continuity of the magnetic field is formulated. Then the appropriate equivalent magnetic currents of the method of moments are represented in terms of entire-domain basi

  13. Neuroprotection through excitability and mTOR required in ALS motoneurons to delay disease and extend survival.

    Science.gov (United States)

    Saxena, Smita; Roselli, Francesco; Singh, Katyayani; Leptien, Kerstin; Julien, Jean-Pierre; Gros-Louis, Francois; Caroni, Pico

    2013-10-01

    Delaying clinical disease onset would greatly reduce neurodegenerative disease burden, but the mechanisms influencing early preclinical progression are poorly understood. Here, we show that in mouse models of familial motoneuron (MN) disease, SOD1 mutants specifically render vulnerable MNs dependent on endogenous neuroprotection signaling involving excitability and mammalian target of rapamycin (mTOR). The most vulnerable low-excitability FF MNs already exhibited evidence of pathology and endogenous neuroprotection recruitment early postnatally. Enhancing MN excitability promoted MN neuroprotection and reversed misfolded SOD1 (misfSOD1) accumulation and MN pathology, whereas reducing MN excitability augmented misfSOD1 accumulation and accelerated disease. Inhibiting metabotropic cholinergic signaling onto MNs reduced ER stress, but enhanced misfSOD1 accumulation and prevented mTOR activation in alpha-MNs. Modulating excitability and/or alpha-MN mTOR activity had comparable effects on the progression rates of motor dysfunction, denervation, and death. Therefore, excitability and mTOR are key endogenous neuroprotection mechanisms in motoneurons to counteract clinically important disease progression in ALS.

  14. High photo-excited carrier multiplication by charged InAs dots in AlAs/GaAs/AlAs resonant tunneling diode

    OpenAIRE

    Wang, Wangping; Hou, Ying; Xiong, Dayuan; Li, Ning; Lu, Wei

    2007-01-01

    We present an approach for the highly sensitive photon detection based on the quantum dots (QDs) operating at temperature of 77K. The detection structure is based on an AlAs/GaAs/AlAs double barrier resonant tunneling diode combined with a layer of self-assembled InAs QDs (QD-RTD). A photon rate of 115 photons per second had induced 10nA photocurrent in this structure, corresponding to the photo-excited carrier multiplication factor of 10^7. This high multiplication factor is achieved by the ...

  15. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.;

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...

  16. Luminescence from the 5D1,2,3 excited states of Eu3+ in Y4Al2O9 crystal

    Science.gov (United States)

    Kaczkan, Marcin

    2016-09-01

    The site-selective emission originating from 5D1,2,3 energy levels of Eu3+ in Y4Al2O9 (YAM) monoclinic bulk crystal is investigated. Energy and Stark splitting of excited states of europium in YAM are determined based on the low temperature absorption and emission spectra. Luminescence decays of three different sites of Eu3+ ions are measured as a function of temperature and europium concentration. The cross-relaxation among the Eu3+ ions are observed and discussed. Non-resonant mechanisms responsible for the temperature quenching of 5D1 emission are proposed.

  17. The decay of excited He from Stochastic Density-Functional Theory: a quantum measurement theory interpretation

    OpenAIRE

    Bushong, Neil; Di Ventra, Massimiliano

    2007-01-01

    Recently, time-dependent current-density functional theory has been extended to include the dynamical interaction of quantum systems with external environments [Phys. Rev. Lett. {\\bf 98}, 226403 (2007)]. Here we show that such a theory allows us to study a fundamentally important class of phenomena previously inaccessible by standard density-functional methods: the decay of excited systems. As an example we study the decay of an ensemble of excited He atoms, and discuss these results in the c...

  18. 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

    inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character......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......-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...

  19. Range-separated density-functional theory for molecular excitation energies

    International Nuclear Information System (INIS)

    Linear-response time-dependent density-functional theory (TDDFT) is nowadays a method of choice to compute molecular excitation energies. However, within the usual adiabatic semi-local approximations, it is not able to describe properly Rydberg, charge-transfer or multiple excitations. Range separation of the electronic interaction allows one to mix rigorously density-functional methods at short range and wave function or Green's function methods at long range. When applied to the exchange functional, it already corrects most of these deficiencies but multiple excitations remain absent as they need a frequency-dependent kernel. In this thesis, the effects of range separation are first assessed on the excitation energies of a partially-interacting system in an analytic and numerical study in order to provide guidelines for future developments of range-separated methods for excitation energy calculations. It is then applied on the exchange and correlation TDDFT kernels in a single-determinant approximation in which the long-range part of the correlation kernel vanishes. A long-range frequency-dependent second-order correlation kernel is then derived from the Bethe-Salpeter equation and added perturbatively to the range-separated TDDFT kernel in order to take into account the effects of double excitations. (author)

  20. Two-Step Electron Beam Excitation of Al2O3:Cr by Gallium Nitride Recombination Radiation

    Science.gov (United States)

    Zehe, A.; Ramírez, A.; Seifert, W.

    We report on a two-step excitation process of a GaN/A2O3:Cr specimen by an external electron beam of 30 keV. The epitaxial growth of GaN on the (0001) faces of ruby is described, as well as the experimental technique applied in the excitation and recording of the combined luminescence spectrum. It is known that the spinel and ruby are frequently used as substrate materials for the epitaxial deposition of GaN. At the same time is ruby one of the most useful layer materials with a red emission line λ = 694 nm. Due to its dielectric character, the pumping of ruby is performed usually subjecting it to the light of an intense flash lamp. Electron beam excitation, on the other hand, which could be more powerful, is impaired with electrical insulator material. This discrepancy can be removed by a two-step excitation, where at first the semiconducting GaN-layer, epitaxially grown on a (0001)Al2O3:Cr (ruby) crystal is excited to radiation emission by an external electron beam. The following internal absolption process, by the ruby crystal, of the GaN luminescence radiation provides for the characteristic 2E to 4A2-transition at 1.786 eV. We found a strong and sharp emission line of that photon energy, which additionally displays polarization, typical for the anisotropic uniaxial ruby crystal. Such an indirect electron-beam excitation of ruby allows to generate almost monochromatic red light, and might point into a direction of interesting practical applications.

  1. Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

    Science.gov (United States)

    Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

    2016-02-01

    A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications. PMID:26794241

  2. Output pressure and harmonic characteristics of a CMUT as function of bias and excitation voltage

    DEFF Research Database (Denmark)

    Lei, Anders; Diederichsen, Søren Elmin; Hansen, Sebastian Molbech;

    2015-01-01

    of the transmitted signal. The generation of intrinsic harmonics by the CMUT can be minimized by decreasing the excitation signal. This, however, leads to lower fundamental pressure which limits the desired generation of harmonics in the medium. This work examines the output pressure and harmonic characteristics...... of a CMUT as function of bias and excitation voltage. The harmonic to fundamental ratio of the surface pressures declines for decreasing excitation voltage and increasing bias voltage. The ratio, however, becomes unchanged for bias levels close to the pull-in voltage. The harmonic limitations of the CMUT...

  3. MODAL PARAMETERS EXTRACTION WITH CROSS-CORRELATION FUNCTION AND CROSS-POWER SPECTRUM UNDER UNKNOWN EXCITATION

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation for the cross-correlation functions and cross-power spectra between the outputs under the assumption of white-noise excitation. It widens the field of modal analysis under ambient excitation because many classical methods by impulse response functions or frequency response functions can be used easily for modal analysis under unknown excitation. The Polyreference Complex Exponential method and Eigensystem Realization Algorithm using cross-correlation functions in time domain and Orthogonal Polynomial method using cross-power spectra in frequency domain are applied to a steel frame to extract modal parameters under operational conditions. The modal properties of the steel frame from these three methods are compared with those from frequency response functions analysis. The results show that the modal analysis method using cross-correlation functions or cross-power spectra presented in this paper can extract modal parameters efficiently under unknown excitation.

  4. Nuclear charge-exchange excitations in localized covariant density functional theory

    CERN Document Server

    Liang, H Z; Nakatsukasa, T; Niu, Z M; Ring, P; Roca-Maza, X; Van Giai, N; Zhao, P W

    2014-01-01

    The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown that the constraints introduced by the Fock terms of the relativistic Hartree-Fock scheme into the particle-hole residual interactions are straightforward and robust.

  5. Nuclear charge-exchange excitations in localized covariant density functional theory

    International Nuclear Information System (INIS)

    The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown that the constraints introduced by the Fock terms of the relativistic Hartree-Fock scheme into the particle-hole residual interactions are straightforward and robust. (authors)

  6. Hardness Measurement of (TiB2-TiAl)/TiAl Symmetrically Function Gradient Materials

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    (TiB2-TiAl)/TiAl symmetrically function gradient materials (FGM) were prepared by spark plasma sintering (SPS). Owing to the difference of the thermal expansion coefficients between TiB2 and TiAl, a compressive surface stress was introduced to the FGM by the thermal expansion mismatch. The hardness values of the uniform materials and the FGM were tested, respectively. For the FGM with a compressive surface stress, hardness is obviously superior to that of the uniform material.When the FGM was subjected to heat treatment,the hardness decreased due to a partial relaxation of the compressive surface stress.

  7. Proton-proton elastic scattering excitation functions at intermediate energies: Cross sections and analyzing powers

    International Nuclear Information System (INIS)

    The EDDA experiment at the cooler synchrotron COSY measures proton-proton elastic scattering excitation functions in the momentum range 0.8 - 3.4 GeV/c. In phase 1 of the experiment, spin-averaged differential cross sections were measured continuously during acceleration with an internal polypropylene (CH2) fiber target, taking particular care to monitor luminosity as a function of beam momentum. In phase 2, excitation functions of the analyzing power AN and the polarization correlation parameters ANN, ASS and ASL are measured using a polarized proton beam and a polarized atomic hydrogen beam target. The paper presents recent dσ/dΩ and AN data. The results provide excitation functions and angular distributions of high precision and internal consistency. No evidence for narrow structures was found. The data are compared to recent phase shift solutions

  8. Assessing Accuracy of Exchange-Correlation Functionals for the Description of Atomic Excited States

    Science.gov (United States)

    Makowski, Marcin; Hanas, Martyna

    2016-09-01

    The performance of exchange-correlation functionals for the description of atomic excitations is investigated. A benchmark set of excited states is constructed and experimental data is compared to Time-Dependent Density Functional Theory (TDDFT) calculations. The benchmark results show that for the selected group of functionals good accuracy may be achieved and the quality of predictions provided is competitive to computationally more demanding coupled-cluster approaches. Apart from testing the standard TDDFT approaches, also the role of self-interaction error plaguing DFT calculations and the adiabatic approximation to the exchange-correlation kernels is given some insight.

  9. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2010-11-14

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  10. Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters.

    Science.gov (United States)

    Mewes, Stefanie A; Plasser, Felix; Dreuw, Andreas

    2015-11-01

    Excited-state descriptors based on the one-particle transition density matrix referring to the exciton picture have been implemented for time-dependent density functional theory. State characters such as local, extended ππ(∗), Rydberg, or charge transfer can be intuitively classified by simple comparison of these descriptors. Strong effects of the choice of the exchange-correlation kernel on the physical nature of excited states can be found and decomposed in detail leading to a new perspective on functional performance and the design of new functionals.

  11. Measuring fusion excitation functions with RIBs using the stacked target technique: Problems and possible solutions

    Directory of Open Access Journals (Sweden)

    Fisichella M.

    2016-01-01

    Full Text Available For measuring fusion excitation functions, the activation technique with a stack of targets offers the considerable advantage that several reaction energies may be simultaneously measured by using one beam energy. However, its main drawback is the degradation of the beam quality as it passes through the stack due to statistical nature of energy loss processes and any non-uniformity of the stacked targets. If not taken properly into account, this degradation can lead to a wrong determination of the fusion excitation function. In this contribution some results of the investigation of this problem are reported.

  12. Relativistic time-dependent density functional calculations for the excited states of the cadmium dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kullie, Ossama, E-mail: kullie@uni-kassel.de [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg (France); Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel (Germany)

    2013-03-29

    Highlights: ► The achievement of CAMB3LYP functional for excited states in framework of TD-DFT. ► Relativistic 4-components calculations for the excited states of the Cd{sub 2} dimer. ► Relativistic Spin-Free calculations for the excited states of Cd{sub 2} dimer. ► A comparison of the achievements of different types of DFT approximations upon Cd{sub 2}. - Abstract: In this paper we present a time-dependent density functional study for the ground-state as well the 20-lowest laying excited states of the cadmium dimer Cd{sub 2}, we analyze its spectrum obtained from all electrons calculations performed with time-depended density functional for the relativistic Dirac-Coulomb- and relativistic spin-free-Hamiltonian as implemented in DIRAC-PACKAGE. The calculations were obtained with different density functional approximations, and a comparison with the literature is given as far as available. Our result is very encouraging, especially for the lowest excited states of this dimer, and is expected to be enlightened for similar systems. The result shows that only long-range corrected functionals such as CAMB3LYP, gives the correct asymptotic behavior for the higher states. A comparable but less satisfactory results were obtained with B3LYP and PBE0 functionals. Spin-free-Hamiltonian is shown to be very efficient for systems containing heavy elements such as Cd{sub 2} in frameworks of (time-dependent) density functional without introducing large errors.

  13. Time-dependent density functional study on the excitation spectrum of point defects in semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Gali, Adam [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, Budapest 1525 (Hungary); Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8, 1111 Budapest (Hungary)

    2011-06-15

    A common fingerprint of the electrically active point defects in semiconductors is the transition between their localized defect states upon excitation, which may result in characteristic absorption or photoluminescence spectrum. While density functional calculations have been very successful in exploring the ground-state properties like formation energies or hyperfine tensors the density functional theory (DFT), in principle, is not capable of providing reliable excitation spectrum. Time-dependent (TD)-DFT, however, addresses this issue which makes possible to study the properties of point defects associated with their excited states. In this paper, we apply the TD-DFT on two characteristic examples: the well-known nitrogen-vacancy defect in diamond and the less known divacancy in silicon carbide. The former defect is a leading candidate in solid state quantum bit applications where detailed knowledge about the excitation spectrum is extremely important. The excitation property of divacancy will be also studied and its relevance in different applications will be discussed. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Calculations of Excitation Functions of Some Structural Fusion Materials for ( n, t) Reactions up to 50 MeV Energy

    Science.gov (United States)

    Tel, E.; Durgu, C.; Aktı, N. N.; Okuducu, Ş.

    2010-06-01

    Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. Tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. So, the working out the systematics of ( n, t) reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at different energies. In this study, ( n, t) reactions for some structural fusion materials such as 27Al, 51V, 52Cr, 55Mn, and 56Fe have been investigated. The new calculations on the excitation functions of 27Al( n, t)25Mg, 51V( n, t)49Ti, 52Cr( n, t)50V, 55Mn( n, t)53Cr and 56Fe( n, t)54Mn reactions have been carried out up to 50 MeV incident neutron energy. In these calculations, the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve the new evaluated the geometry dependent hybrid model, hybrid model and the cascade exciton model. Equilibrium effects are calculated according to the Weisskopf-Ewing model. Also in the present work, we have calculated ( n, t) reaction cross-sections by using new evaluated semi-empirical formulas developed by Tel et al. at 14-15 MeV energy. The calculated results are discussed and compared with the experimental data taken from the literature.

  15. Surface Energy and Work Function Control of AlOx/Al Surfaces by Fluorinated Benzylphosphonic Acids.

    Science.gov (United States)

    Abraham, Ffion; Ford, William E; Scholz, Frank; Nelles, Gabriele; Sandford, Graham; von Wrochem, Florian

    2016-05-11

    The performance of organic electronic devices can be significantly improved by modifying metal electrodes with organic monolayers, which alter the physical and chemical nature of the interface between conductor and semiconductor. In this paper we examine a series of 12 phosphonic acid compounds deposited on the native oxide layer of aluminum (AlOx/Al), an electrode material with widespread applications in organic electronics. This series includes dodecylphosphonic acid as a reference and 11 benzylphosphonic acids, seven of which are fluorinated, including five newly synthesized derivatives. The monolayers are experimentally characterized by contact angle goniometry and by X-ray photoemission spectroscopy (XPS), and work function data obtained by low-intensity XPS are correlated with molecular dipoles obtained from DFT calculations. We find that monolayers are formed with molecular areas ranging from 17.7 to 42.9 Å(2)/molecule, and, by the choice of appropriate terminal groups, the surface energy can be tuned from 23.5 mJ/m(2) to 70.5 mJ/m(2). Depending on the number and position of fluorine substituents on the aromatic rings, a variation in the work function of AlOx/Al substrates over a range of 0.91 eV is achieved, and a renormalization procedure based on molecular density yields a surprising agreement of work function changes with interface dipoles as expected from Helmholtz' equation. The ability to adjust energetics and adhesion at organic semiconductor/AlOx interfaces has immediate applications in devices such as OLEDs, OTFTs, organic solar cells, and printed organic circuits.

  16. Excitation spectra and wave functions of quasiparticle bound states in bilayer Rashba superconductors

    OpenAIRE

    Higashi, Yoichi; Nagai, Yuki; Yoshida, Tomohiro; Kato, Masaru; Yanase, Youichi

    2016-01-01

    We study the excitation spectra and the wave functions of quasiparticle bound states at a vortex and an edge in bilayer Rashba superconductors under a magnetic field. In particular, we focus on the quasiparticle states at the zero energy in the pair-density wave state in a topologically non-trivial phase. We numerically demonstrate that the quasiparticle wave functions with zero energy are localized at both the edge and the vortex core if the magnetic field exceed the critical value.

  17. Fabrication of Al-Al3Ti/Ti3Al Functionally Graded Materials under a Centrifugal Force

    Directory of Open Access Journals (Sweden)

    Yoshimi Watanabe

    2010-09-01

    Full Text Available Fabrication of Al-Al3Ti functionally graded materials (FGMs under the centrifugal force has recently attracted some attention. The controlled compositional gradient of the fabricated FGMs, the low cost of the process, and the good mold filling, are the main advantages of the centrifugal method (CM. Using the conventional CM techniques such as the centrifugal solid-particle method and centrifugal in-situ method, FGMs rings with gradually distributed properties could be achieved. As a more practical choice, the centrifugal mixed-powder method (CMPM was recently proposed to obtain FGMs containing nano-particles selectively dispersed in the outer surface of the fabricated parts. However, if a control of the particles morphology, compound formulas or sizes, is desired, another CM technique is favored. As a development of CMPM, our novel reaction centrifugal mixed-powder method (RCMPM has been presented. Using RCMPM, Al‑Al3Ti/Ti3Al FGMs with good surface properties and temperature controlled compositional gradient could be achieved. In this short review, this novel method will be discussed in detail and the effect of RCMPM processing temperature on the reinforcement particles morphology, size and distribution through the fabricated samples, will be reviewed.

  18. Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

    CERN Document Server

    Nagesh, Jayashree; Brumer, Paul; Izmaylov, Artur F

    2016-01-01

    We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic energies of excited states in a rigorous manner. A molecular fragment is defined as a collection of atoms using Stratman-Scuseria-Frisch atomic partitioning. A numerically efficient scheme for evaluating the fragment excitation energy is derived employing a resolution of the identity to preserve standard one- and two-electron integrals in the final expressions. The utility of this partitioning approach is demonstrated by examining several excited states of two bichromophoric compounds: 9-((1-naphthyl)-methyl)-anthracene and 4-((2-naphthyl)-methyl)-benzaldehyde. The LOPM is found to provide nontrivial insights into the nature of electronic energy localization that are not accessible using simple density difference analysis.

  19. Measurement of fusion excitation functions in the system {sup 78}Kr + {sup 100}Mo

    Energy Technology Data Exchange (ETDEWEB)

    Rehm, K.E.; Jiang, C.L.; Esbensen, H. [and others

    1995-08-01

    Earlier measurements of fusion reactions involving {sup 78}Kr and {sup 100}Mo projectiles and Ni-targets showed surprisingly large fusion yields at low energies which could not be explained by coupled-channels calculations. The main difference to similar measurements involving the neighboring {sup 86}Kr and {sup 92}Mo isotopes was the different slope of the excitation functions at sub-barrier energies. An analysis of a variety of experiments showed a correlation between the nuclear structure and the slope of the excitation functions, with the {open_quotes}soft{close_quotes} transitional nuclei ({sup 78}Kr, {sup 100}Mo) exhibiting shallower slopes than the {open_quotes}stiff{close_quotes} nuclei ({sup 86}Kr, {sup 92}Mo) measured at the same energies with respect to the barrier. In this experiment we studied the fusion excitation function involving two transitional nuclei {sup 78}Kr + {sup 100}Mo. The measurements were performed with {sup 78}Kr beams from the ECR source at energies between 285-370 MeV. Separation of the evaporation nucleus from the elastically scattered particles was achieved by measuring time-of-flight and magnetic rigidity in the gas-filled spectrograph. The data were completely analyzed. A comparison of the cross sections with measurements for the system {sup 86}Kr + {sup 92}Mo populating the same compound nucleus {sup 178}Pt. It shows good agreement at the highest energies, but quite different falloffs of the excitation functions toward lower energies. Coupled-channels calculations, including multi-phonon excitation for the two systems, are being performed.

  20. Magnetic field control and wavelength tunability of SPP excitations using Al2O3/SiO2/Fe structures

    Science.gov (United States)

    Kaihara, Terunori; Shimizu, Hiromasa; Cebollada, Alfonso; Armelles, Gaspar

    2016-09-01

    Here, we show the high wavelength tunability and magnetic field modulation of surface plasmon polaritons (SPPs) of a waveguide mode that Double-layer Dielectrics and Ferromagnetic Metal, Al2O3/SiO2/Fe, trilayer structures exhibit when excited in the Otto configuration of attenuated total reflection setup. First by modeling, and then experimentally, we demonstrate that it is possible to tune the wavelength at which the angular dependent reflectance of these structures reaches its absolute minimum by simply adjusting the SiO2 intermediate dielectric layer thickness. This precise wavelength corresponds to the cut-off condition of SPPs' waveguide mode supported by the proposed structure, and it can be then switched between two values upon magnetization reversal of the Fe layer. In this specific situation, a large enhancement of the transverse magneto-optical effect is also obtained.

  1. Luminescence and superradiance in electron-beam-excited Al{sub x}Ga{1-sub x}N

    Energy Technology Data Exchange (ETDEWEB)

    Bokhan, P. A.; Gugin, P. P.; Zakrevsky, Dm. E.; Malin, T. V. [Rzhanov Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, 13, Lavrentieva av., Novosibirsk 630090 (Russian Federation); Zhuravlev, K. S.; Osinnykh, I. V. [Rzhanov Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, 13, Lavrentieva av., Novosibirsk 630090 (Russian Federation); Novosibirsk State University, 2 Pirogova Str., Novosibirsk 630090 (Russian Federation); Solomonov, V. I.; Spirina, A. V. [Institute of Electrophysics, Ural Division of the Russian Academy of Sciences, 106, Amundsen str., Ekaterinburg 620016 (Russian Federation)

    2014-09-21

    Luminescence and superradiance characteristics of 0.5–1.2-μm thick Al{sub x}Ga{sub 1-x}N films grown by molecular-beam epitaxy on sapphire substrates were studied under excitation of the films with low-energy (<20 keV) and high-energy (170 keV) electron beams. In both cases, the luminescence spectra looked quite similarly; they exhibited a band-edge luminescence with x-dependent wavelength ranging from 365 nm to 310 nm and a broadband emission taking over the whole visible spectral region. Superradiance within the broad band was obtained by pumping the samples with powerful an electron beam in the form of an open-discharge-generated filament.

  2. Luminescence Properties of(Y,Gd)Al3(BO3)4∶Eu3+ under VUV excitation

    Institute of Scientific and Technical Information of China (English)

    刘端阳; 何大伟; 康凯; 李春棠; 李少霞

    2004-01-01

    (Y, Gd)Al3(BO3)4∶Eu3+ samples were prepared by the conventional solid state reaction. The XRD results indicate that the crystal symmetry is low. The excitation spectrum is composed of two broad bands centered at about 170 and 250 nm respectively. In the emission spectra, the peak wavelength is about 616 nm under 147 nm VUV excitation. The luminescent chromaticity coordinate and the relative intensity change along with Gd3+ mole concentration in the range of 0.15 to 0.85 mol(and Eu3+ mole concentration, 0.02 to 0.1 mol). The correlative data show that the concentration quenching occurs when the Eu3+ mole concentration ranges from 0.02 to 0.1 mol, and the Gd3+→Gd3+, Gd3+→Eu3+ and host→Eu3+, Gd3+ energy transfers exist, and Gd3+ mole concentration influences Eu3+ emission.

  3. Measurement and evaluation of the excitation functions for alpha particle induced nuclear reactions on niobium

    CERN Document Server

    Tarkanyi, F; Szelecsenyi, F; Sonck, M; Hermanne, A

    2002-01-01

    Alpha particle induced nuclear reactions were investigated with the stacked foil activation technique on natural niobium targets up to 43 MeV. Excitation functions were measured for the production of sup 9 sup 6 sup m sup g Tc, sup 9 sup 5 sup m Tc, sup 9 sup 5 sup g Tc, sup 9 sup 4 sup g Tc, sup 9 sup 5 sup m sup g Nb and sup 9 sup 2 sup m Nb. Cumulative cross-sections, thick target yields and activation functions were deduced and compared with available literature data. Applications of the excitation functions in the field of thin layer activation techniques and beam monitoring are also discussed.

  4. Importance of local exact exchange potential in hybrid functionals for accurate excited states

    CERN Document Server

    Kim, Jaewook; Hwang, Sang-Yeon; Ryu, Seongok; Choi, Sunghwan; Kim, Woo Youn

    2016-01-01

    Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective potential (OEP) method and compare its distinct features with conventional nonlocal ones from the Hartree-Fock (HF) exchange operator. Both are formally exact for ground states and thus show similar accuracy for atomization energies and reaction barrier heights. For excited states, the local version yields virtual orbitals with N-electron character, while those of the nonlocal version have mixed characters between N- and (N+1)-electron orbitals. As a result, the orbital energy gaps from the former well approximate excitation energies with a small mean absolute error (MAE = 0.40 eV) for the Caricato benchmark set. The correction from time-dependent density functional theory with a simple local density approximation kernel further improves its accuracy by incorporating multi-config...

  5. Hydrogen-bonded Intramolecular Charge Transfer Excited State of Dimethylaminobenzophenone using Time Dependent Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    Yu-ling Chu; Zhong Yang; Zhe-feng Pan; Jing Liu; Yue-yi Han; Yong Ding; Peng Song

    2012-01-01

    Density functional theory and time-dependent density-functional theory have been used to investigate the photophysical properties and relaxation dynamics of dimethylaminobenzophenone (DMABP) and its hydrogen-bonded DMABP-MeOH dimer.It is found that,in nonpolar aprotic solvent,the transitions from S0 to S1 and S2 states of DMABP have both n→π* and π→π* characters,with the locally excited feature mainly located on the C=O group and the partial CT one characterized by electron transfer mainly from the dimethylaminophenyl group to the C=O group.But when the intermolecular hydrogen bond C=O…H-O is formed,the highly polar intramolecular charge transfer character switches over to the first excited state of DMABP-MeOH dimer and the energy difference between the two lowlying electronically excited states increases.To gain insight into the relaxation dynamics of DMABP and DMABP-MeOH dimer in the excited state,the potential energy curves for conformational relaxation are calculated.The formation of twisted intramolecular charge transfer state via diffusive twisting motion of the dimethylamino/dimethylaminophenyl groups is found to be the major relaxation process.In addition,the decay of the S1 state of DMABP-MeOH dimer to the ground state,through nonradiative intermolecular hydrogen bond stretching vibrations,is facilitated by the formation of the hydrogen bond between DMABP and alcohols.

  6. Study of np2P1/2,3/2 Rydberg series of AlI by the method of laser stepwise excitation and ionization by electric field

    International Nuclear Information System (INIS)

    Frequencies of the 4s2S1/2-np2P1/2,3/2 transitions are measured and the energies of high-lying P states, as well as the ionization energy of aluminum atoms, are determined by the method of two-step laser excitation and ionization of excited atoms of AlI by an electric field. 4 refs., 3 figs., 1 tab

  7. Energy levels, radiative rates and electron impact excitation rates for transitions in Al X

    CERN Document Server

    Aggarwal, K M

    2013-01-01

    Energy levels, radiative rates and lifetimes are calculated among the lowest 98 levels of the n <= 4 configurations of Be-like Al X. The GRASP (General-purpose Relativistic Atomic Structure Package) is adopted and data are provided for all E1, E2, M1 and M2 transitions. Similar data are also obtained with the Flexible Atomic Code (FAC) to assess the accuracy of the calculations. Based on comparisons between calculations with the two codes as well as with available measurements, our listed energy levels are assessed to be accurate to better than 0.3%. However, the accuracy for radiative rates and lifetimes is estimated to be about 20%. Collision strengths are also calculated for which the Dirac Atomic R-matrix Code (DARC) is used. A wide energy range (up to 380 Ryd) is considered and resonances resolved in a fine energy mesh in the thresholds region. The collision strengths are subsequently averaged over a Maxwellian velocity distribution to determine effective collision strengths up to a temperature of 1.6...

  8. Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo.

    Science.gov (United States)

    Booth, George H; Chan, Garnet Kin-Lic

    2012-11-21

    In this communication, we propose a method for obtaining isolated excited states within the full configuration interaction quantum Monte Carlo framework. This method allows for stable sampling with respect to collapse to lower energy states and requires no uncontrolled approximations. In contrast with most previous methods to extract excited state information from quantum Monte Carlo methods, this results from a modification to the underlying propagator, and does not require explicit orthogonalization, analytic continuation, transient estimators, or restriction of the Hilbert space via a trial wavefunction. Furthermore, we show that the propagator can directly yield frequency-domain correlation functions and spectral functions such as the density of states which are difficult to obtain within a traditional quantum Monte Carlo framework. We demonstrate this approach with pilot applications to the neon atom and beryllium dimer.

  9. Measurement of the 208Pb(52Cr, n)259Sg Excitation Function

    Energy Technology Data Exchange (ETDEWEB)

    Folden III, C.M.; Dragojevic, I.; Dullmann, Ch.E.; Eichler, R.; Garcia, M.A.; Gates, J.M.; Nelson, S.L.; Sudowe, R.; Gregorich, K.E.; Hoffman, D.C.; Nitsche, H.

    2010-03-19

    The excitation function for the 208Pb(52Cr, n)259Sg reaction has been measured using the Berkeley Gas-filled Separator at the Lawrence Berkeley National Laboratory 88-Inch Cyclotron. The maximum cross section of pb is observed at a center-of-target laboratory-frame energy of 253.0 MeV. In total, 25 decay chains originating from 259Sg were observed and the measured decay properties are in good agreement with previous reports. In addition, a partial excitation function for the 208Pb(52Cr, 2n)258Sg reaction was obtained, and an improved 258Sg half-life of ms was calculated by combining all available experimental data.

  10. Study of excitation functions in Rh(α,xn) Ag reactions

    International Nuclear Information System (INIS)

    The excitation functions for the reaction 103Rh(α,n)106mAg, 103Rh(α,2n)105Ag and 103Rh(α,3n)104Ag have been measured between 10 and 40 MeV α-particle energy, using stacked foil activation technique. Excitation functions are also calculated theoretically using geometry dependent hybrid (GDH) model. The computer code ALICE/LIVERMORE-82 has been used which takes into account the pre-equilibrium contribution along with the equilibrium decay of the compound nucleus. It has been found that initial exciton number n0 = 4 gives a satisfactory reproduction of experimental data. (author). 25 refs, 4 figs, 1 tab

  11. Application of Excitation Function to the Prediction of RI Level Caused by Corona Discharge

    Institute of Scientific and Technical Information of China (English)

    ZHU Lingyu; JI Shengchang; HUI Sisi; GUO Jun; LI Yansong; FU Chenzhao

    2012-01-01

    Radio interference (RI), as an aftereffect of corona discharge, is an important research topic in the field of electromagnetic compatibility, where excitation function is applied broadly to the prediction of RI level. This paper presents the theory of excitation function method used in the RI level prediction. Then, some practical problems related to this method are discussed. The propagation procedure of corona current is solved by the phase-modal transformation, and the impedance matrix of multi transmission lines is calculated by a double logarithmic approximate model of Carson's Ground-Return impedance. At the same time, in order to calculate the RI level when total line corona is assumed, an analytical formula is deduced for integral operation. Based on the above solutions, an algorithm is presented and applied to the prediction of RI level of a practical overhead transmission line. Comparison of prediction and measurement results indicates that the algorithm proposed in this paper is effective and feasible.

  12. Two-photon excitation of porphyrin-functionalized porous silicon nanoparticles for photodynamic therapy.

    Science.gov (United States)

    Secret, Emilie; Maynadier, Marie; Gallud, Audrey; Chaix, Arnaud; Bouffard, Elise; Gary-Bobo, Magali; Marcotte, Nathalie; Mongin, Olivier; El Cheikh, Khaled; Hugues, Vincent; Auffan, Mélanie; Frochot, Céline; Morère, Alain; Maillard, Philippe; Blanchard-Desce, Mireille; Sailor, Michael J; Garcia, Marcel; Durand, Jean-Olivier; Cunin, Frédérique

    2014-12-01

    Porous silicon nanoparticles (pSiNPs) act as a sensitizer for the 2-photon excitation of a pendant porphyrin using NIR laser light, for imaging and photodynamic therapy. Mannose-functionalized pSiNPs can be vectorized to MCF-7 human breast cancer cells through a mannose receptor-mediated endocytosis mechanism to provide a 3-fold enhancement of the 2-photon PDT effect.

  13. Excitation functions and production of arsenic radioisotopes for environmental toxicology and biomedical purposes

    Energy Technology Data Exchange (ETDEWEB)

    Basile, D.; Birattari, C.; Bonard, M.; Salomone, A. (Istituto Nazionale di Fisica Nucleare, Milan (Italy)); Goetz, L.; Sabbioni, E. (Commission of the European Communities, Ispra (Italy). Joint Research Centre)

    1981-06-01

    Many arsenic radionuclides have come to be used as tracers in biology and in the study of environmental pollution of both water and soil. In nuclear medicine, radioactive /sup 74/As has been employed as a positron emitter for the localization of brain tumors, cerebral occlusive vascular lesions, arterious-venous malformations, etc. The aim of the work described was to study the excitation functions for the production of the arsenic radioisotopes from targets of natural germanium via nuclear reactions (p, xn).

  14. Melittin restores proteasome function in an animal model of ALS

    Directory of Open Access Journals (Sweden)

    Lee Sang Min

    2011-06-01

    Full Text Available Abstract Amyotrophic lateral sclerosis (ALS is a paralyzing disorder characterized by the progressive degeneration and death of motor neurons and occurs both as a sporadic and familial disease. Mutant SOD1 (mtSOD1 in motor neurons induces vulnerability to the disease through protein misfolding, mitochondrial dysfunction, oxidative damage, cytoskeletal abnormalities, defective axonal transport- and growth factor signaling, excitotoxicity, and neuro-inflammation. Melittin is a 26 amino acid protein and is one of the components of bee venom which is used in traditional Chinese medicine to inhibit of cancer cell proliferation and is known to have anti-inflammatory and anti-arthritic effects. The purpose of the present study was to determine if melittin could suppress motor neuron loss and protein misfolding in the hSOD1G93A mouse, which is commonly used as a model for inherited ALS. Meltittin was injected at the 'ZuSanLi' (ST36 acupuncture point in the hSOD1G93A animal model. Melittin-treated animals showed a decrease in the number of microglia and in the expression level of phospho-p38 in the spinal cord and brainstem. Interestingly, melittin treatment in symptomatic ALS animals improved motor function and reduced the level of neuron death in the spinal cord when compared to the control group. Furthermore, we found increased of α-synuclein modifications, such as phosphorylation or nitration, in both the brainstem and spinal cord in hSOD1G93A mice. However, melittin treatment reduced α-synuclein misfolding and restored the proteasomal activity in the brainstem and spinal cord of symptomatic hSOD1G93A transgenic mice. Our research suggests a potential functional link between melittin and the inhibition of neuroinflammation in an ALS animal model.

  15. The effect of wave function orthogonality on the simultaneous ionization and excitation of helium

    International Nuclear Information System (INIS)

    Within the framework of the first-order Born approximation, the triple differential cross sections (TDCSs) for simultaneous ionization and excitation of helium are calculated. The wave function of the ejected electron is chosen to be orthogonal or non-orthogonal to the wave function of the bound electron before ionization. It is found that the orthogonality has a strong effect on the TDCS, especially when plane waves and Coulomb waves are used to describe the projectile and the ejected electron. (atomic and molecular physics)

  16. Excited State Contributions to the Heavy Baryon Fragmentation Functions in a Quark-Diquark Model

    CERN Document Server

    Adamov, A D; Goldstein, Gary R.

    2001-01-01

    Spin dependent fragmentation functions for heavy flavor quarks to fragment into heavy baryons are calculated in a quark-diquark model. The production of intermediate spin 1/2 and 3/2 excited states is explicity included. The resulting $\\Lambda_b$ production rate and polarization at LEP energies are in agreement with experiment. The $\\Lambda_c$ and $\\Xi_c$ functions are also obtained. The spin independent $f_1(z)$ is compared to data. The integrated values for production rates agree with the data.

  17. Fusion excitation function measurement for 6Li+64Ni at near-barrier energies

    Directory of Open Access Journals (Sweden)

    Shaikh Md. Moin

    2015-01-01

    Full Text Available Total fusion excitation function has been measured for the reaction of weakly bound 6Li projectile on medium mass 64Ni target at energies near the Coulomb barrier of the system. Online characteristic γ-ray detection method has been used to identify and determine the cross sections of the residues. No suppression of total fusion cross section (σTF is observed at above barrier energies. But enhancement of measured cross section with respect to the one-dimensional barrier penetration model (1-DBPM calculation is observed at below barrier energies. The enhancement can not be explained by coupled channels calculation with dominant projectile and target excitations as well as one-neutron stripping reaction.

  18. Constraining nuclear photon strength functions by the decay properties of photo-excited states

    Energy Technology Data Exchange (ETDEWEB)

    Isaak, J., E-mail: j.isaak@gsi.de [ExtreMe Matter Institute EMMI and Research Division, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Frankfurt Institute for Advanced Studies FIAS, 60438 Frankfurt (Germany); Savran, D. [ExtreMe Matter Institute EMMI and Research Division, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Frankfurt Institute for Advanced Studies FIAS, 60438 Frankfurt (Germany); Krtička, M. [Faculty of Mathematics and Physics, Charles University, Prague 8 (Czech Republic); Ahmed, M.W. [Department of Mathematics and Physics, North Carolina Central University, Durham, NC 27707 (United States); Department of Physics, Duke University, Durham, NC 27708 (United States); Triangle Universities Nuclear Laboratory, Durham, NC 27708 (United States); Beller, J. [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Fiori, E. [ExtreMe Matter Institute EMMI and Research Division, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Frankfurt Institute for Advanced Studies FIAS, 60438 Frankfurt (Germany); Glorius, J. [Institut für Angewandte Physik, Goethe-Universität Frankfurt, 60438 Frankfurt (Germany); Kelley, J.H. [Department of Physics, North Carolina State University, Raleigh, NC 27695 (United States); Triangle Universities Nuclear Laboratory, Durham, NC 27708 (United States); Löher, B. [ExtreMe Matter Institute EMMI and Research Division, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Frankfurt Institute for Advanced Studies FIAS, 60438 Frankfurt (Germany); and others

    2013-12-18

    A new approach for constraining the low-energy part of the electric dipole Photon Strength Function (E1-PSF) is presented. Experiments at the Darmstadt High-Intensity Photon Setup and the High Intensity γ{sup →}-Ray Source have been performed to investigate the decay properties of {sup 130}Te between 5.50 and 8.15 MeV excitation energy. In particular, the average γ-ray branching ratio to the ground state and the population intensity of low-lying excited states have been studied. A comparison to the statistical model shows that the latter is sensitive to the low-energy behavior of the E1-PSF, while the average ground state branching ratio cannot be described by the statistical model in the energy range between 5.5 and 6.5 MeV.

  19. Scaling of heavy ion fusion excitation functions with regard to Wongs expression

    International Nuclear Information System (INIS)

    Cross sections for heavy ion reactions below the Coulomb barrier is characterized by a marked enhancement of the fusion cross sections over the predictions of the one dimensional barrier penetration model, as also the associated isotope dependence. A large number of experimental data has accumulated over the years for such sub-barrier fusion enhancements. The fusion enhancements is usually ascribed to coupling of the fusion channel with other degrees of freedom such as nuclear deformation, low lying collective excitations as well as by nucleon transfer etc. An alternative approach applied to many cases has been the distribution of barriers. With the accumulation of large volume of experimental data it would be desirable to have a general scaling of appropriate parameters describing the fusion excitation functions

  20. A relativistic time-dependent density functional study of the excited states of the mercury dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kullie, Ossama, E-mail: kullie@uni-kassel.de, E-mail: ossama.kullie@unistra.fr [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg, France and Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel, D-34127 Kassel (Germany)

    2014-01-14

    In previous works on Zn{sub 2} and Cd{sub 2} dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s{sup 2} + 6s6p), (6s{sup 2} + 6s7s), and (6s{sup 2} + 6s7p) atomic asymptotes for the mercury dimer Hg{sub 2}. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg{sub 2} including a comparative analysis with the lighter dimers of the group 12, Cd{sub 2}, and Zn{sub 2}, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg{sub 2}.

  1. Excited state dynamics in In0.5Al0.04Ga0.46As/Al0.08Ga0.92As self-assembled quantum dots

    DEFF Research Database (Denmark)

    Smith, L.M.; Leosson, Kristjan; Østergaard, John Erland;

    2001-01-01

    We use time-resolved photoluminescence spectroscopy to probe the relaxation of excited states in In0.5Al0.04Ga0.40As/Al0.08Ga0.92As self-assembled quantum dots. The relaxation rate of excitons confined to the quantum dots increases by nearly an order of magnitude as the energy of the states appro...

  2. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.

    Science.gov (United States)

    Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie

    2016-05-17

    Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the

  3. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.

    Science.gov (United States)

    Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie

    2016-05-17

    Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the

  4. The Role of Potential Structure in Excitation Functions of Synthesizing Superheavy Nuclei

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The excitation functions of two very similar reaction channels, 58Fe+2O8Pb→265Hs+1n and 58Fe+2O8Pb→209Bi→266Mt+1n are studied in the framework of the dinucleai system conception. The fusion probabilities are found to be strongly subject to the structure of the driving potential. Usually the fusion probability is hindered by a barrier from the injection channel towards the compound nuclear configuration. The barrier towards the mass symmetrical direction, however, also plays an important role for the fusion probability, because the barrier hinders the quasi-Gssion, and therefore helps fusion.

  5. Excitation Function for the 74Se(18O,p3n) Reaction

    OpenAIRE

    Gates, Jacklyn

    2009-01-01

    The 74Se(18O,p3n)88gNb excitation function was measured and a maximum cross section of 495+-5 mb was observed at and 18O energy of 74.0 MeV. Experimental cross sections were compared to theoretical calculations using the computer code ALICE-91 and the values were found to be in good agreement. The half life of 88gNb was determined to be around 14.56+-0.11 min.

  6. Green's functions for analysis of dynamic response of wheel/rail to vertical excitation

    Science.gov (United States)

    Mazilu, Traian

    2007-09-01

    An analytical model to simulate wheel/rail interaction using the Green's functions method is proposed in this paper. The model consists of a moving wheel on a discretely supported rail. Particularly for this model of rail, the bending and the longitudinal displacement are coupled due to the rail pad and a complex model of the rail pad is adopted. An efficient method for solving a time-domain analysis for wheel/rail interaction is presented. The method is based on the properties of the rail's Green functions and starting to these functions, a track's Green matrix is assembled for the numerical simulations of wheel/rail response due to three kinds of vertical excitations: the steady-state interaction, the rail corrugation and the wheel flat. The study points to influence of the worn rail—rigid contact—on variation in the wheel/rail contact force. The concept of pinned-pinned inhibitive rail pad is also presented.

  7. Neuropeptides function in a homeostatic manner to modulate excitation-inhibition imbalance in C. elegans.

    Science.gov (United States)

    Stawicki, Tamara M; Takayanagi-Kiya, Seika; Zhou, Keming; Jin, Yishi

    2013-05-01

    Neuropeptides play crucial roles in modulating neuronal networks, including changing intrinsic properties of neurons and synaptic efficacy. We previously reported a Caenorhabditis elegans mutant, acr-2(gf), that displays spontaneous convulsions as the result of a gain-of-function mutation in a neuronal nicotinic acetylcholine receptor subunit. The ACR-2 channel is expressed in the cholinergic motor neurons, and acr-2(gf) causes cholinergic overexcitation accompanied by reduced GABAergic inhibition in the locomotor circuit. Here we show that neuropeptides play a homeostatic role that compensates for this excitation-inhibition imbalance in the locomotor circuit. Loss of function in genes required for neuropeptide processing or release of dense core vesicles specifically modulate the convulsion frequency of acr-2(gf). The proprotein convertase EGL-3 is required in the cholinergic motor neurons to restrain convulsions. Electrophysiological recordings of neuromuscular junctions show that loss of egl-3 in acr-2(gf) causes a further reduction of GABAergic inhibition. We identify two neuropeptide encoding genes, flp-1 and flp-18, that together counteract the excitation-inhibition imbalance in acr-2(gf) mutants. We further find that acr-2(gf) causes an increased expression of flp-18 in the ventral cord cholinergic motor neurons and that overexpression of flp-18 reduces the convulsion of acr-2(gf) mutants. The effects of these peptides are in part mediated by two G-protein coupled receptors, NPR-1 and NPR-5. Our data suggest that the chronic overexcitation of the cholinergic motor neurons imposed by acr-2(gf) leads to an increased production of FMRFamide neuropeptides, which act to decrease the activity level of the locomotor circuit, thereby homeostatically modulating the excitation and inhibition imbalance.

  8. Performance of Popular XC-Functionals for the Description of Excitation Energies in GFP-Like Chromophore Models

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Rocha-Rinza, Tomás;

    2012-01-01

    this task. We present an evaluation of the performance of commonly used XC-functionals for the prediction of excitation energies of GFP-like chromophores. In particular, we have considered the TD-DFT vertical excitation energies of chromophores displaying different charge states. We compare the quality...... of six XC-functionals, belonging to the GGA, hybrid and Coulomb-attenuated classes of XC-functionals, by comparison with RI-CC2 results. We find that none of the tested XC-functionals are capable of providing a simultaneous good description of all charge states and, interestingly, the hybrid functionals...

  9. Excitation function of elastic $pp$ scattering from a unitarily extended Bialas-Bzdak model

    CERN Document Server

    Nemes, F; Csanád, M

    2014-01-01

    The Bialas-Bzdak model of elastic proton-proton scattering assumes a purely imaginary forward scattering amplitude, which consequently vanishes at the diffractive minima. We extended the model to arbitrarily large real parts in a way that constraints from unitarity are satisfied. The resulting model is able to describe elastic $pp$ scattering not only at the lower ISR energies but also at $\\sqrt{s}=$7 TeV in a statistically acceptable manner, both in the diffractive cone and in the region of the first diffractive minimum. The total cross-section as well as the differential cross-section of elastic proton-proton scattering is predicted for the future LHC energies of $\\sqrt{s}=$8, 13, 14, 15 TeV and also to 28 TeV. A non-trivial, significantly non-exponential feature of the differential cross-section of elastic proton-proton scattering is analyzed and the excitation function of the non-exponential behavior is predicted. The excitation function of the shadow profiles is discussed and related to saturation at sma...

  10. Excitation function of elastic $pp$ scattering from a unitarily extended Bialas-Bzdak model

    CERN Document Server

    Nemes, F; Csanád, M

    2015-01-01

    The Bialas-Bzdak model of elastic proton-proton scattering assumes a purely imaginary forward scattering amplitude, which consequently vanishes at the diffractive minima. We extended the model to arbitrarily large real parts in a way that constraints from unitarity are satisfied. The resulting model is able to describe elastic $pp$ scattering not only at the lower ISR energies but also at $\\sqrt{s}=$7~TeV in a statistically acceptable manner, both in the diffractive cone and in the region of the first diffractive minimum. The total cross-section as well as the differential cross-section of elastic proton-proton scattering is predicted for the future LHC energies of $\\sqrt{s}=$13, 14, 15~TeV and also to 28~TeV. A non-trivial, significantly non-exponential feature of the differential cross-section of elastic proton-proton scattering is analyzed and the excitation function of the non-exponential behavior is predicted. The excitation function of the shadow profiles is discussed and related to saturation at small ...

  11. Synthesis of BaAl12O19:Mn2+ nanophosphors by a reverse microemulsion method and its photoluminescence properties under VUV excitation

    International Nuclear Information System (INIS)

    BaAl12O19:Mn2+ nanoparticles were successfully synthesized by a reverse microemulsion method. The nanoparticles were characterized by transmission electron microscopy, X-ray diffraction and photoluminescence measurements. The results indicate that BaAl12O19:Mn2+ with spherical morphology can be synthesized at 1200 deg. C, which is about 300 deg. C lower than that of solid state reaction with size ranging from 40 to 100 nm. Monitored at 515 nm, the excitation spectra of as-prepared BaAl12O19:x Mn2+ (0.1≤x≤0.5) and bulk BaAl12O19:0.1 Mn2+ are similar. The bands at 130 and 156 nm were observed and assigned to the optical absorption of AlO4 and AlO6 groups, respectively. The emission band position of nano-BaAl12O19:0.1 Mn2+ is 6 nm shorter than that of the bulk due to the low symmetry of crystal field near the surface of nano-BaAl12O19:Mn2+. The optimum emission intensity was obtained at x=0.2 of Mn2+ doping. Furthermore, the decay behaviors of nano-sized and bulk BaAl12O19:0.1 Mn2+ have also been discussed

  12. Corrosion behavior of solid solution (Ti,Al)N as a function of Al concentration

    Energy Technology Data Exchange (ETDEWEB)

    Larijani, M.M.; Seyedi, H. [Nuclear Science and Technology Research Institute, P. O. Box 31485-498, Karaj (Iran, Islamic Republic of); Manouchehrian, M. [Department of Physics, Science Faculty, South Tehran Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Yari, M. [Engineering Department Materials, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)

    2012-08-15

    In this work, a series of (Ti, Al) N coatings with different Al contents were deposited on 304 stainless steel substrates by Hollow Cathode Discharge (HCD) method. The coatings were grown on 304 stainless steel substrates at 400 C. The coatings were characterized using energy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), atomic force microscopy (AFM), and microhardness test. The XRD confirmed the transition from TiN phase to (Ti, Al) N phase and then to AlN phase with increasing Al concentration in the solid solution. It was found that with increasing Al concentration the hardness of the coatings initially increased up to a maximum value of about 30 GPa at around 32 at.% of Al and then the coating hardness decreased rapidly with further increase of Al content (Al > 32 at.%). The potentiodynamic polarization analysis was carried out in 3.5 wt.% NaCl solutions to study the corrosion resistance of the coatings. From the corrosion test it can be inferred that the amount of Al atoms in the coatings plays an important role for reducing the corrosion. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment

    Science.gov (United States)

    Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Oña, Ofelia B.; Capuzzi, Pablo

    2016-07-01

    This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S ˆ 2 , avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs.

  14. Efficient evaluation of dielectric response functions and calculations of ground and excited state properties beyond local Density Functional approaches

    Science.gov (United States)

    Lu, Deyu; Li, Yan; Rocca, Dario; Viet Nguyen, H.; Gygi, Francois; Galli, Giulia

    2010-03-01

    A recently developed technique to diagonalize iteratively dielectric matrices [1], is used to carry out efficient, ab-initio calculations of dispersion interactions, and excited state properties of nanostructures. In particular, we present results for the binding energies of weakly bonded molecular crystals [2], obtained at the EXX/RPA level of theory, and for absorption spectra of semiconducting clusters, obtained by an iterative solution of the Bethe-Salpeter equations [3]. We show that the ability to obtain the eigenmodes of dielectric matrices from Density Functional perturbation theory, without computing single particle excited states, greatly improves the efficiency of both EXX/RPA and many body perturbation theory [3,4] calculations and opens the way to large scale computations. [1] H. Wilson, F. Gygi and G. Galli, Phys. Rev. B , 78, 113303, 2008; and H. Wilson, D. Lu, F. Gygi and G. Galli, Phys. Rev. B, 79, 245106, 2009. [2] D. Lu, Y. Li, D. Rocca and G. Galli, Phys. Rev. Lett, 102, 206411, 2009; and Y. Li, D. Lu, V. Nguyen and G. Galli, J. Phys. Chem. C (submitted) [3] D. Rocca, D. Lu and G. Galli, submitted. [4] D. Lu, F. Gygi and G. Galli, Phys. Rev. Lett. 100, 147601, 2008. Work was funded by DOE/Scidac DE-FC02-06ER25794 and DOE/BES DE-FG02-06ER46262.

  15. Excitation functions of parameters in Erlang distribution, Schwinger mechanism, and Tsallis statistics in RHIC BES program

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Li-Na; Liu, Fu-Hu [Shanxi University, Institute of Theoretical Physics, Shanxi (China); Lacey, Roy A. [Stony Brook University, Departments of Chemistry and Physics, Stony Brook, NY (United States)

    2016-05-15

    Experimental results of the transverse-momentum distributions of φ mesons and Ω hyperons produced in gold-gold (Au-Au) collisions with different centrality intervals, measured by the STAR Collaboration at different energies (7.7, 11.5, 19.6, 27, and 39 GeV) in the beam energy scan (BES) program at the relativistic heavy-ion collider (RHIC), are approximately described by the single Erlang distribution and the two-component Schwinger mechanism. Moreover, the STAR experimental transverse-momentum distributions of negatively charged particles, produced in Au-Au collisions at RHIC BES energies, are approximately described by the two-component Erlang distribution and the single Tsallis statistics. The excitation functions of free parameters are obtained from the fit to the experimental data. A weak softest point in the string tension in Ω hyperon spectra is observed at 7.7 GeV. (orig.)

  16. Excitation functions of parameters in Erlang distribution, Schwinger mechanism, and Tsallis statistics in RHIC BES program

    CERN Document Server

    Gao, Li-Na; Lacey, Roy A

    2016-01-01

    Experimental results of the transverse momentum distributions of phi mesons and $\\Omega$ hyperons produced in gold-gold (Au-Au) collisions with different centrality intervals, measured by the STAR Collaboration at different energies (7.7, 11.5, 19.6, 27, and 39 GeV) in the beam energy scan (BES) program at the relativistic heavy ion collider (RHIC), are approximately described by the single Erlang distribution and the two-component Schwinger mechanism. Meanwhile, the STAR experimental transverse momentum distributions of negatively charged particles, produced in Au-Au collisions at RHIC BES energies, are approximately described by the two-component Erlang distribution and the single Tsallis statistics. The excitation functions of free parameters are obtained from the fit to the experimental data. A weak softest point in the string tension in $\\Omega$ hyperon spectra is observed at 7.7 GeV.

  17. Integral excitation functions as a tool to decipher the solar record in extraterrestrial matter

    International Nuclear Information System (INIS)

    A large variety of stable and radioactive nuclides is produced by the interaction of cosmic ray particles with extraterrestrial matter. In order to interpret these cosmogenic nuclides in lunar samples, in meteorites and cosmic dust, one has to differentiate between p- and α-induced reactions with solar and galactic cosmic rays. In particular, for a satisfactory description of the interaction of solar particles with dense matter, a detailed knowledge of the cross section of the respective nuclear reactions is necessary. On the basis of integral excitation functions, model calculations of the depth dependent radionuclide productions by solar protons and α-particles in the lunar surface and in meteorites are presented. Theoretical profiles are compared with experimental data and several cosmochemical applications are discussed, concerning questions about the constancy of the cosmic radiation in time and space. (Auth.)

  18. New calculations of excitation functions for some light deformed medical radionuclides

    International Nuclear Information System (INIS)

    In this study, the new calculations on the excitation functions of 51V(p,n)51Cr, 57Fe(p,n)57Co, 58Fe(p,n)58Co, 75As(p,n)75Se, 81Br (p,n)81Kr, 82Se(p,n)82Br and 85Rb(p,n)85Sr reactions have been carried for incident proton energy up to 50 MeV. In these calculations the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve hybrid model, geometry dependent hybrid model, the cascade exciton model and full exciton model. Equilibrium effects have been calculated according to Weisskopf-Ewing model. The calculated results have been compared with the experimental data taken from the literature.

  19. The thermotidal exciting function for water vapour absorption of solar radiation

    Directory of Open Access Journals (Sweden)

    M. BONAFEDE

    1976-06-01

    Full Text Available The thermotidal exciting function J is considered, for
    the absorption of solar radiation by water vapour, according to the model
    derived by Siebert. The Mugge-Moller formula for water vapour absorption
    is integrated numerically, using experimental data for the water vapour
    concentration in the troposphere and the stratosphere. It appears that
    Siebort's formula is a reasonable approximation at low tropospheric levels
    but it dramatically overestimates the water vapour thermotidal heating
    in the upper troposphere and in the stratosphere. It seems thus possible
    that, if the correct vertical profile is employed for J , the amplitudes and
    phases of the diurnal temperature oscillations and of the tidal wind speeds
    may suffer significant changes from those previously calculated and possibly explain the three hours delay of the observed phases from the computed values.

  20. Excitation functions of the proton induced nuclear reactions on natural zirconium

    Energy Technology Data Exchange (ETDEWEB)

    Uddin, M.S. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of); Institute of Nuclear Science and Technology, Atomic Energy Research Establishment, Savar, GPO Box No 3787, Dhaka 1000 (Bangladesh); Khandaker, M.U.; Kim, K.S.; Lee, Y.S.; Lee, M.W. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of); Kim, G.N. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of)], E-mail: gnkim@knu.ac.kr

    2008-01-15

    Excitation functions for the {sup nat}Zr(p,xn){sup 90,92m,95g,96}Nb, {sup nat}Zr(p,pxn){sup 88,89}Zr, and {sup nat}Zr(p,{alpha}xn){sup 86,87m,87mg,88}Y reactions were measured by using a stacked-foil activation technique in combination with HPGe {gamma}-ray spectroscopy using the MC50 cyclotron at the Korean Institute of Radiological and Medical Sciences, Korea. In this way the proton beam energy range 4-40 MeV was covered. We report new data for these processes. The data were compared with the results of precompound-hybrid model calculations, whereby only a partial agreement was obtained.

  1. Description of excitations in odd non-magic nuclei by the Green's function method

    International Nuclear Information System (INIS)

    General equations for one-particle Green function in non-magic nuclei are derived where a pairing mechanism is singled out explicitly. A refining procedure for the phenomenological single-particle energies and pairing gaps is formulated to avoid double counting of the phonon mixing if the initial data of the problem are these phenomenological quantities. The general equations obtained are written in the squared phonon creation amplitude approximation. Using this approximation the secular equation to calculate excitations of odd non-magic nuclei are obtained. The equation takes ground state correlations into account completely and contains only the squared energy variable. Distributions of single-particle strength in 119 Sn and 121 Sn are calculated and reasonable agreement with the available experiment is obtained

  2. Measurement of excitation functions in 16O + 93Nb at energies above the Coulomb barrier

    International Nuclear Information System (INIS)

    From past few decades it has become the topic of great interest to study heavy ion (HI) induced reaction at intermediate energy range. It has been observed that at energies just above the Coulomb barrier both the complete fusion (CF) and incomplete fusion (ICF) reaction may dominant. In CF processes whole projectile fuses with the target while in ICF processes only a part of projectile fuses with the target and remaining part passes with almost beam energy. Some studies show that ICF competes with CF just above the Coulomb barrier. Several theoretical models have been presented to explain the ICF reaction dynamics, such as Exciton model, Breakup fusion model, Promptly emitted particles model, Multistep direct reaction theory and Hot spot model etc. In the present work an effort has been made to investigate the mechanism involve in HI reaction with measurement of excitation functions for thirteen evaporation residues (ERs) identified in the interaction of 16O+93Nb system.

  3. Validation of Earth orientation parameters (EOP), geophysical excitation functions ( EF) and the second degree gravity field coefficients (GFC)

    Science.gov (United States)

    Heiker, A.; Schmidt, M.

    2012-04-01

    The project P9 of the research group "Earth rotation and geophysical processes" aims at the combined analysis and validation of Earth rotation observations and models (see Göttl et al. EGU 2012 poster). The EOP, EF and GFC are linked by the Earth tensor of inertia. This link is used for a sophisticated mutual validation. A least squares adjustment model which estimate the unknown tensor of inertia was developed for this purpose. Additionally variance and covariance components are estimated. The results of the adjustment model are the residuals for each data series and the adjusted tensor of inertia. It is assumed that the residuals contain the inconsistencies between the various time series. A thorough analysis of the residuals in the time and frequency domain reveals the systematic effects within the residuals. The adjusted variance and covariance components allow to check the standard deviations and in some cases the correlations given by the data centers. We present the results obtained from the combined analysis of IERS EOP, two different atmospheric and oceanic excitation functions (NCEP/ECCO from the Jet Propulsion Laboratory and ERAInterim/OMCT from the GeoForschungsZentrum (GFZ) Potsdam) and six different gravity field solutions (five GRACE solutions and one SLR solution).

  4. A study of excitation functions for the radio-active isotopes produced by α-induced reactions in gold

    International Nuclear Information System (INIS)

    Excitation functions for the reactions 197Au(α,xn)201-xTl(x=1-4) have been measured in the energy range approx. 30-60 MeV using stacked foil technique. Ge(Li) gamma ray spectroscopy has been used for the analysis of irradiated samples. Excitation functions have also been calculated theoretically using two different computer codes (ACT and ALICE) with and without the inclusion of pre-equilibrium emission. As expected inclusion of pre-equilibrium emission to the compound nucleon calculations agree well with the experimentally measured excitation functions. An interesting trend in pre-equilibrium fraction with energy has been observed. (author). 33 refs, 6 figs

  5. Modified linear response for time-dependent density-functional theory: Application to Rydberg and charge-transfer excitations

    International Nuclear Information System (INIS)

    We present an improved ab initio time-dependent density-functional theory (TDDFT) approach to electronic excitations. A conventional TDDFT scheme within the local-density approximation (LDA) inaccurately predicts Rydberg and charge-transfer excitation energies, mainly because the electron-hole (e-h) interaction is inappropriately described in these excitations, as can be found by analyzing the linear response formula [M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996)]. When the formula is averaged over the electron occupation, the inappropriate e-h interaction within LDA is corrected to become explicitly similar to that of the exact exchange system. As anticipated from the similarity, our proposed scheme of modified linear response greatly improves the prediction of the problematic excitations, which are exemplified for typical molecules

  6. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT)

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Uck [Univ. of Ulsan, Ulsan (Korea, Republic of)

    2013-08-15

    The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry.

  7. Magnetophonon resonance in photoluminescence excitation spectra of magnetoexcitons in GaAs/Al0.3Ga0.7As superlattice

    DEFF Research Database (Denmark)

    Dickmann, S.; Tartakovskii, A. I.; Timofeev, V. B.;

    2000-01-01

    to the sample layers. While varying B, the intensities of the PLE peaks have been measured as functions of energy separation Delta E between excited ME peaks and the ground state of the system. The resonance profiles have been found to have maxima at Delta E-max close to the energy of the GaAs LO...

  8. A separately excited synchronous motor as high efficient drive in electric vehicles; Die stromerregte Synchronmaschine als hocheffizienter Traktionsmotor in Elektrofahrzeugen

    Energy Technology Data Exchange (ETDEWEB)

    Illiano, Enzo [ETH Zuerich, Zurich (Switzerland). Inst. fuer Werkzeugmaschinen und Fertigung; Brusa Elektronik AG, Sennfeld (Switzerland)

    2013-08-15

    The separately excited synchronous motor has several advantages which make this topology a very promising traction drive for electric vehicles. The comparison of the separately excited motor with other common topologies also shows the proper regulation of the current in the rotor will rise the complexity of the entire system. In addition the presence of a rotor current has a negative effect on the continuous power of the motor, as the investigations of ETH Zuerich and Brusa show. An optimised motor regulation and an accurate rotor shape design are indispensible to reduce the power deficit. (orig.)

  9. Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory

    Science.gov (United States)

    Jensen, Lasse; Govind, Niranjan

    2009-08-01

    In this work, we present a study of the excitation energies of adenine, cytosine, guanine, thymine, and the adenine-thymine (AT) and guanine-cytosine (GC) base pairs using long-range corrected (LC) density functional theory. We compare three recent LC functionals, BNL, CAM-B3LYP, and LC-PBE0, with B3LYP and coupled cluster results from the literature. We find that the best overall performance is for the BNL functional based on LDA. However, in order to achieve this good agreement, a smaller attenuation parameter is needed, which leads to nonoptimum performance for ground-state properties. B3LYP, on the other hand, severely underestimates the charge-transfer (CT) transitions in the base pairs. Surprisingly, we also find that the CAM-B3LYP functional also underestimates the CT excitation energy for the GC base pair but correctly describes the AT base pair. This illustrates the importance of retaining the full long-range exact exchange even at distances as short as that of the DNA base pairs. The worst overall performance is obtained with the LC-PBE0 functional, which overestimates the excitations for the individual bases as well as the base pairs. It is therefore crucial to strike a good balance between the amount of local and long-range exact exchange. Thus, this work highlights the difficulties in obtained LC functionals, which provides a good description of both ground- and excited-state properties.

  10. Ghost interaction correction in ensemble density-functional theory for excited states with and without range separation

    CERN Document Server

    Alam, Md Mehboob; Fromager, Emmanuel

    2016-01-01

    Ensemble density-functional theory (eDFT) suffers from the "ghost-interaction" (GI) error when approximate exchange-correlation functionals are used. In this letter, we present a rigorous GI correction (GIC) in the context of multideterminantal range-separated eDFT. The method, which relies on a double generalized adiabatic connection for ensembles, is equally applicable to standard Kohn-Sham eDFT. We show that GIC reduces the curvature of approximate ensemble energies drastically while providing considerably more accurate excitation energies, even for charge-transfer and double excitations.

  11. Experimental study of the excitation functions of deuteron induced reactions on natSn up to 40 MeV

    Science.gov (United States)

    Tárkányi, F.; Ditrói, F.; Hermanne, A.; Takács, S.; Király, B.; Baba, M.; Ignatyuk, A. V.

    2011-02-01

    Using the stacked-foil activation technique, cross-sections of deuteron induced reactions on natural Sn were measured up to 40 MeV. Excitation functions are reported for the product nuclides 111In, 113Sn, 117mSn, 125mSn, 125gSn, 115Sb, 116mSb, 117Sb, 118mSb 120mSb, 122Sb, 124Sb and 125Sb and compared with the earlier published data sets. For all excitation functions comparisons with theoretical calculations using the ALICE-IPPE, EMPIRE, EAF and the TALYS codes were performed.

  12. Excitation function of elliptic flow in Au+Au collisions and the nuclear matter equation of state

    CERN Document Server

    Andronic, A; Basrak, Z; Bastid, N; Benabderrahmane, L; Berek, G; Caplar, R; Cordier, E; Crochet, Philippe; Dupieux, P; Dzelalija, M; Fodor, Z; Gasparic, I; Grishkin, Yu; Hartmann, O N; Herrmann, N; Hildenbrand, K D; Hong, B; Kecskeméti, J; Kim, Y J; Kirejczyk, M; Koczón, P; Korolija, M; Kotte, R; Kress, T; Lebedev, A; Leifels, Y; López, X; Mangiarotti, A; Merschmeyer, M; Neubert, W; Pelte, D; Petrovici, M; Rami, F; Reisdorf, W; de Schauenburg, B; Schüttauf, A; Seres, Z; Sikora, B; Sim, K S; Simion, V; Siwek-Wilczynska, K; Smolyankin, V T; Stockmeier, M R; Stoicea, G; Tyminski, Z; Wagner, P; Wisniewski, K; Wohlfarth, D; Xiao, Z G; Yushmanov, I E; Zhilin, A

    2005-01-01

    We present measurements of the excitation function of elliptic flow at midrapidity in Au+Au collisions at beam energies from 0.09 to 1.49 GeV per nucleon. For the integral flow, we discuss the interplay between collective expansion and spectator shadowing for three centrality classes. A complete excitation function of transverse momentum dependence of elliptic flow is presented for the first time in this energy range, revealing a rapid change with incident energy below 0.4 AGeV, followed by an almost perfect scaling at the higher energies. The equation of state of compressed nuclear matter is addressed through comparisons to microscopic transport model calculations.

  13. Synthesis and characterization of Al/SiC and Ni/Al2O3 functionally graded materials

    International Nuclear Information System (INIS)

    Two-multilayered functionally graded materials (FGMs), namely aluminium-silicon carbide (Al/SiC) and nickel-alumina (Ni/Al2O3) systems are designed, synthesized and characterized considering 10, 20, 30 and 40 vol.% ceramic concentrations. Two, three and five-layered FGMs are fabricated into flat beam samples following powder metallurgy route for Al/SiC and thermal spraying technique for Ni/Al2O3 system. Apart from microstructural studies, porosity content and microhardness are also determined. Three bulk properties are evaluated for FGM characterizations, namely effective flexural strength, thermal fatigue behavior and thermal shock resistance. Progressive and appreciable enhancement in FGM performance is observed as the number of layers is increased from two to five keeping the extreme layers same. Microhardness variation across the interfaces is found to be consistent with the analytically obtained jump in the inplane stresses at the interfaces

  14. Vertical electric field induced suppression of fine structure splitting of excited state excitons in a single GaAs/AlGaAs island quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Ghali, Mohsen [Laboratory for Nanoelectronics and Spintronics, Research Institute of Electrical Communication, Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577 (Japan); Laboratory of Nanophotonics, Physics Department, Faculty of Science, Kafrelsheikh University, 33516 Kafrelsheikh (Egypt); Ohno, Yuzo; Ohno, Hideo [Laboratory for Nanoelectronics and Spintronics, Research Institute of Electrical Communication, Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577 (Japan)

    2015-09-21

    We report experimentally on fine structure splitting (FSS) of various excitonic transitions in single GaAs island quantum dots, formed by a monolayer thickness fluctuation in the narrow GaAs/AlGaAs quantum well, and embedded in an n-i-Schottky diode device. By applying a forward vertical electric field (F) between the top metallic contact and the sample substrate, we observed an in-plane polarization rotation of both the ground and the excited state excitons with increasing the electric field. The polarization rotations were accompanied with a strong decrease in the FSS of the ground as well as the excited state excitons with the field, until the FSS vanished as F approached 30 kV/cm.

  15. Role of physiological ClC-1 Cl- ion channel regulation for the excitability and function of working skeletal muscle

    DEFF Research Database (Denmark)

    Pedersen, Thomas Holm; Riisager, Anders; de Paoli, Frank Vincenzo;

    2016-01-01

    gene. However, given that ClC-1 must be drastically inhibited (∼80%) before myotonia develops, more recent studies have explored whether acute and more subtle ClC-1 regulation contributes to controlling the excitability of working muscle. Methods were developed to measure ClC-1 function with subsecond...... ions. This inhibition is important for preserving excitability of working muscle in the face of activity-induced elevation of extracellular K+ and accumulating inactivation of voltage-gated sodium channels. Furthermore, during prolonged activity, a marked ClC-1 activation can develop that compromises...... muscle excitability. Data from ClC-1 expression systems suggest that this ClC-1 activation may arise from loss of regulation by adenosine nucleotides and/or oxidation. The present review summarizes the current knowledge of the physiological factors that control ClC-1 function in active muscle....

  16. Density functional theory study of neutral AlSn(n = 2-9) clusters

    Institute of Scientific and Technical Information of China (English)

    Li Ting-Xin; Wang Lin; Wang Fei; Chen Jun; Jiang Zhen-Yi; Li Li-Sha

    2011-01-01

    This paper investigates the geometrical structures and relative stabilities of neutral AlSn(n = 2-9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311G(d) level. The ground state structures of the AlSn show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlSn clusters. The structures of pure Sn are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlSn(n = 2-9) clusters, AlS4 and AlS6 are the most stable.

  17. Relativistic time-dependent density functional theory, a study of the ground and excited states of the zinc dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kullie, Ossama [CNRS et Universite de Strasbourg, Institut de Chimie, Laboratoire de Chimie Quantique, 1 Rue Blaise Pascal, F- 67008 Strasbourg cedex (France)

    2012-07-01

    In this poster I present a (time-dependent) density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn{sub 2}. I analyze the spectrum of the dimer obtained form all electrons calculations which are performed using time-depended density functional with a relativistic 4-components-, and spin-free-Hamiltonian. I show results for different well-known density functional approximations, in comparing with literature and experimental values, the results are very encouraging, especially for the lowest excited states of these dimers. However, the results show that only the long-range corrected functionals such CAMB3LYP gives the correct asymptotic behavior for the higher states, for which the best result is obtained, and a comparable result is obtained from PBE0 functional.

  18. The excitation functions of 187Re(n,2n) 186m,gRe reactions

    Science.gov (United States)

    Huang, Xiao-Long; Kang, Meng-Xiao; Liu, Li-Le; Wang, Ji-Min; Chen, Xiong-Jun

    2016-08-01

    A new value for the emission probability of 137.144 keV γ-rays from 186gRe decay is recommended to be (9.47±0.03)/%. Using this value the measured cross sections for 187Re(n,2n)186mRe and 187Re(n,2n)186gRe reactions around 14 MeV are analyzed, and the cross section for 187Re(n,2n)186m+gRe reaction at 14.8 MeV is (2213±116) mb. The UNF code was adopted to calculate the cross sections for the 187Re(n,2n)186m+gRe reaction below 20 MeV, fitting to the value (2213±116) mb at 14.8 MeV using a set of optimum neutron optical potential parameters which were obtained based on the relevant experimental data of rhenium. The isomeric cross section ratio for the 187Re(n,2n)186m,gRe reaction was analyzed using the V-H method based on nuclear statistical theory. Combining these calculated results, the excitation functions for the 187Re(n,2n)186mRe and 187Re(n,2n)186gRe reactions were obtained. The obtained results are in good agreement with the available experimental data.

  19. High-sensitivity measurements of the excitation function for Bhabha scattering at MeV energies

    International Nuclear Information System (INIS)

    Using a monochromatic e+ beam scattered on a Be foil and a high-resolution detector device, the excitation function for elastic e+e- scattering was measured with a statistical accuracy of 0.25% in 1.4 keV steps in the c.m.-energy range between 770 keV and 840 keV (1.79 - 1.86 MeV/c2) at c.m. scattering angles between 800 and 1000 (FWHM). Within the experimental sensitivity of 0.5 b.eV/sr (c.m.) for the energy-integrated differential cross section no resonances were observed (97% CL). From this limit we infer that a hypothetical spinless resonant state should have a width of less than 1.9 meV corresponding to a lifetime limit of 3.5x10-13 s. This limit establishes the most stringent bound for new particles in this mass range derived from Bhabha scattering and is independent of assumptions about the internal structure of the hypothetical particles. Less sensitivite limits were, in addition, derived around 520 keV c.m. energy (≅ 1.54 MeV/c2) from an investigation with a thorium and a mylar foil as scatterers. (orig.)

  20. A ΔE-E Telescope with Ionization Chamber Used in Excitation Function Measurement

    Institute of Scientific and Technical Information of China (English)

    LiSonglin; WangQi; DongYuchuan; XuHuagen; ChenRuofu

    2003-01-01

    A thorough study of excitation function in dissipative heavy ion collision requires the identification of the nuclear charge number Z of the reaction products. For this purpose, a special designed ΔE-E telescope is employed, which consists of a gas filled ionization chamber to detect the energy loss and a position sensitive semiconductor Si detector (300μm in thickness and 8 mm×45 mm in active area) as the residual energy detector. The ionization chamber with a sensitive length of about 60 mm, is divided into two parts of ΔE1 and ΔE2, each with length of 30 mm. The trajectory of the incident particles is parallel to the direction of the electric field in the ionization chamber. The anodes of ΔE1 and ΔE2 are realized through the rectangular empty metallic frames. In order to collect ionized charge produced by the incident particle inside the ionization chamber effectively, two equipotential frame-shape electrodes were placed on both sides of each anode, to form a strong electric focused field toward the anode. The advantages of this type of the detector arc as follows: (1)lower energy detection threshold; (2) wide dynamical range both for the light particles and the heavy fragments;(3) larger solid angle coverage with a relatively smaller detector size based on the position information from the Si detector.

  1. Sub-barrier fusion excitation function data and energy dependent Woods-Saxon potential

    Science.gov (United States)

    Gautam, Manjeet Singh

    2016-07-01

    This paper analyzed the role of intrinsic degrees of freedom of colliding nuclei in the enhancement of sub-barrier fusion cross-section data of various heavy ion fusion reactions. The influences of inelastic surface vibrations of colliding pairs are found to be dominant and their couplings result in the significantly larger fusion enhancement over the predictions of the one dimensional barrier penetration model at sub-barrier energies. The theoretical calculations are performed by using energy dependent Woods-Saxon potential model (EDWSP model) in conjunction with the one dimensional Wong formula. The effects of dominant intrinsic channels are entertained within framework of the coupled channel calculations obtained by using the code CCFULL. It is quite interesting to note that the energy dependence in Woods-Saxon potential simulates the effects of inelastic surface vibrational states of reactants wherein significantly larger value of diffuseness parameter ranging from a = 0.85 fm to a = 0.95 fm is required to address the observed fusion excitation function data of the various heavy ion fusion reactions.

  2. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.

    Science.gov (United States)

    Liu, Jie; Liang, WanZhen

    2011-07-01

    We present the analytical expression and computer implementation for the second-order energy derivatives of the electronic excited state with respect to the nuclear coordinates in the time-dependent density functional theory (TDDFT) with Gaussian atomic orbital basis sets. Here, the Tamm-Dancoff approximation to the full TDDFT is adopted, and therefore the formulation process of TDDFT excited-state Hessian is similar to that of configuration interaction singles (CIS) Hessian. However, due to the replacement of the Hartree-Fock exchange integrals in CIS with the exchange-correlation kernels in TDDFT, many quantitative changes in the derived equations are arisen. The replacement also causes additional technical difficulties associated with the calculation of a large number of multiple-order functional derivatives with respect to the density variables and the nuclear coordinates. Numerical tests on a set of test molecules are performed. The simulated excited-state vibrational frequencies by the analytical Hessian approach are compared with those computed by CIS and the finite-difference method. It is found that the analytical Hessian method is superior to the finite-difference method in terms of the computational accuracy and efficiency. The numerical differentiation can be difficult due to root flipping for excited states that are close in energy. TDDFT yields more exact excited-state vibrational frequencies than CIS, which usually overestimates the values. PMID:21744894

  3. Change of Work Function of Pd, Ag, K on Al(001) as a Function of External Electric Field

    Institute of Scientific and Technical Information of China (English)

    侯柱峰; 黄美纯; 朱梓忠; 黄荣彬; 郑兰荪

    2001-01-01

    We present a local density functional calculation of the effect of an external electric field on the work function change of Pd and Ag adsorption on an Al(001) surface. The adsorption of K has also been considered for comparison. We found that the work functions for all the systems increased linearly when the strength of the external electric field was increased. Since the polarized electrons at the interstitial regions between the adsorbate and substrate for Pd/Al(001) and Ag/Al(001) react to the external electric field differently, the subtle differences between Pd/Al(001) and Ag/Al(001) bondings has been characterized through the comparison of the slopes of the work function change versus electric field.

  4. Channels Active in the Excitability of Nerves and Skeletal Muscles across the Neuromuscular Junction: Basic Function and Pathophysiology

    Science.gov (United States)

    Goodman, Barbara E.

    2008-01-01

    Ion channels are essential for the basic physiological function of excitable cells such as nerve, skeletal, cardiac, and smooth muscle cells. Mutations in genes that encode ion channels have been identified to cause various diseases and disorders known as channelopathies. An understanding of how individual ion channels are involved in the…

  5. Relative importance of energy dependent diffuseness parameter and barrier position in the analysis of fusion excitation function data

    International Nuclear Information System (INIS)

    We have investigated the relative importance of the energy dependence of diffuseness parameter and barrier position in the description of the fusion excitation function data of some heavy ion systems in near barrier energy region. The effects of the energy dependent diffuseness parameter are found to be much more prominent in comparison to those of barrier position. (authors)

  6. Tuning of the excited state properties of phenylenevinylene oligomers : A time-dependent density functional theory study

    NARCIS (Netherlands)

    Grozema, FC; Telesca, R; Snijders, JG; Siebbeles, LDA

    2003-01-01

    This paper discusses a time-dependent density functional theory study of the effect of molecular structure on the excited state polarizability of conjugated molecules. A short phenylenevinylene oligomer containing three phenyl rings (PV2, distyryl benzene) is taken as a model system. Introduction of

  7. Relative importance of energy dependent diffuseness parameter and barrier position in the analysis of fusion excitation function data

    Directory of Open Access Journals (Sweden)

    Kharab Rajesh

    2014-03-01

    Full Text Available We have investigated the relative importance of the energy dependence of diffuseness parameter and barrier position in the description of the fusion excitation function data of some heavy ion systems in near barrier energy region. The effects of the energy dependent diffuseness parameter are found to be much more prominent in comparison to those of barrier position.

  8. A Preliminary Transcranial Magnetic Stimulation Study of Cortical Inhibition and Excitability in High-Functioning Autism and Asperger Disorder

    Science.gov (United States)

    Enticott, Peter G.; Rinehart, Nicole J.; Tonge, Bruce J.; Bradshaw, John L.; Fitzgerald, Paul B.

    2010-01-01

    Aim: Controversy surrounds the distinction between high-functioning autism (HFA) and Asperger disorder, but motor abnormalities are associated features of both conditions. This study examined motor cortical inhibition and excitability in HFA and Asperger disorder using transcranial magnetic stimulation (TMS). Method: Participants were diagnosed by…

  9. Isobaric analog states of neutron-rich nuclei. Doppler shift as a measurement tool for resonance excitation functions

    International Nuclear Information System (INIS)

    We present a new approach for the measurement of resonance excitation functions of neutron-rich nuclei using Doppler shift information. Preliminary data from the first application of the method is presented in the spectroscopy studies of 7He isobaric analog states in 7Li. (orig.)

  10. Melittin restores proteasome function in an animal model of ALS

    OpenAIRE

    Lee Sang Min; Yang Sun Choel; Kim Seon Hwy; Yang Eun Jin; Choi Sun-Mi

    2011-01-01

    Abstract Amyotrophic lateral sclerosis (ALS) is a paralyzing disorder characterized by the progressive degeneration and death of motor neurons and occurs both as a sporadic and familial disease. Mutant SOD1 (mtSOD1) in motor neurons induces vulnerability to the disease through protein misfolding, mitochondrial dysfunction, oxidative damage, cytoskeletal abnormalities, defective axonal transport- and growth factor signaling, excitotoxicity, and neuro-inflammation. Melittin is a 26 amino acid p...

  11. The effect of initial wave functions on electron-impact-induced ionization-excitation reaction of helium

    International Nuclear Information System (INIS)

    In the reaction of electron-impact-induced ionization-excitation of helium, under distorted wave Born approximation model, the triple differential cross sections (TDCS) have been calculated through two kinds of He atom initial wave functions. And the theoretical results are compared with experimental data. These comparisons demonstrate that the TDCS results of the Silverman wave function which contains radial and angular correlations are much better in agreement with experimental results. (authors)

  12. Hydrogen sulfide regulates cardiovascular function by influencing the excitability of subfornical organ neurons.

    Directory of Open Access Journals (Sweden)

    Markus Kuksis

    Full Text Available Hydrogen sulfide (H2S, a gasotransmitter endogenously found in the central nervous system, has recently been suggested to act as a signalling molecule in the brain having beneficial effects on cardiovascular function. This study was thus undertaken to investigate the effect of NaHS (an H2S donor in the subfornical organ (SFO, a central nervous system site important to blood pressure regulation. We used male Sprague-Dawley rats for both in vivo and in vitro experiments. We first used RT-PCR to confirm our previous microarray analyses showing that mRNAs for the enzymes required to produce H2S are expressed in the SFO. We then used microinjection techniques to investigate the physiological effects of NaHS in SFO, and found that NaHS microinjection (5 nmol significantly increased blood pressure (mean AUC = 853.5±105.7 mmHg*s, n = 5. Further, we used patch-clamp electrophysiology and found that 97.8% (88 of 90 of neurons depolarized in response to NaHS. This response was found to be concentration dependent with an EC50 of 35.6 µM. Coupled with the depolarized membrane potential, we observed an overall increase in neuronal excitability using an analysis of rheobase and action potential firing patterns. This study has provided the first evidence of NaHS and thus H2S actions and their cellular correlates in SFO, implicating this brain area as a site where H2S may act to control blood pressure.

  13. Altered neuronal excitability underlies impaired hippocampal function in an animal model of psychosis

    Directory of Open Access Journals (Sweden)

    Thomas eGrüter

    2015-05-01

    Full Text Available Psychosis is accompanied by severe attentional deficits, and impairments in associational-memory processing and sensory information processing that are ascribed to dysfunctions in prefrontal and hippocampal function. Disruptions of glutamatergic signalling may underlie these alterations: Antagonism of the N-methyl-D-aspartate receptor (NMDAR results in similar molecular, cellular, cognitive and behavioural changes in rodents and/or humans as those that occur in psychosis, raising the question as to whether changes in glutamatergic transmission may be intrinsic to the pathophysiology of the disease. In an animal model of psychosis that comprises treatment with the irreversible NMDAR-antagonist, MK801, we explored the cellular mechanisms that may underlie hippocampal dysfunction in psychosis. MK801-treatment resulted in a profound loss of hippocampal LTP that was evident 4 weeks after treatment. Whereas neuronal expression of the immediate early gene, Arc, was enhanced in the hippocampus by spatial learning in controls, MK801-treated animals failed to show activity-dependent increases in Arc expression. By contrast, a significant increase in basal Arc expression in the absence of learning was evident compared to controls. Paired-pulse facilitation was increased at the 40 ms interval indicating that NMDAR and/or fast GABAergic-mediated neurotransmission was disrupted. In line with this, MK801-treatment resulted in a significant decrease in GABA(A, and increase in GABA(B-receptor-expression in PFC, along with a significant increase of GABA(B- and NMDAR-GluN2B expression in the dentate gyrus. NMDAR-GluN1 or GluN2A subunit expression was unchanged. These data suggest that in psychosis, deficits in hippocampus-dependent memory may be caused by a loss of hippocampal LTP that arises through enhanced hippocampal neuronal excitability, altered GluN2B and GABA receptor expression and an uncoupling of the hippocampus-prefrontal cortex circuitry.

  14. Microscopic description of collective excitations in spherical nuclei: Response functions, transition densities, current and velocity fields

    International Nuclear Information System (INIS)

    Self-consistent Hartree-Fock and RPA calculations with Skyrme-type interactions have been used for a systematic investigation of the natural-parity spin-independent collective excitations with multipolarities λ ≤ 3 in 40Ca and λ ≤ 5 in 208Pb. The nuclear response function to different probes and the correlation energy shift were studied. Low-lying and high-lying (giant resonance) vibrations of both surface and compression type were identified. Transition densities, convection current and velocity fields were calculated and displayed for these states. Contrary to the assumption that collective vibrations have irrotational incompressible flow, a large variety of velocity fields were obtained. Some of them display strong vortices. The possibility to measure the transition currents (and even identify such vortices) in inelastic electron scattering experiments was investigated in detail for the 2+ (4.085 MeV) and 3- (2.615 MeV) states in 208Pb. Theoretical DWBA calculations reproduce the experimental data quite well and show that for 900 and 1600 (where data are available) the transversal currents play only a negligible role. However for 1800 they modify the cross section in a very characteristic way (compared to the longitudinal contribution) and enhance it to values as large as the measured cross sections. This confirms that backward scattering experiments are a unique tool for determing the currents of vibrating nuclei and at the same time strongly supports the feasibility of such measurements. The contribution of the magnetization currents and their possible quenching is also discussed. (orig.)

  15. Hydrogen sulfide regulates cardiovascular function by influencing the excitability of subfornical organ neurons.

    Science.gov (United States)

    Kuksis, Markus; Smith, Pauline M; Ferguson, Alastair V

    2014-01-01

    Hydrogen sulfide (H2S), a gasotransmitter endogenously found in the central nervous system, has recently been suggested to act as a signalling molecule in the brain having beneficial effects on cardiovascular function. This study was thus undertaken to investigate the effect of NaHS (an H2S donor) in the subfornical organ (SFO), a central nervous system site important to blood pressure regulation. We used male Sprague-Dawley rats for both in vivo and in vitro experiments. We first used RT-PCR to confirm our previous microarray analyses showing that mRNAs for the enzymes required to produce H2S are expressed in the SFO. We then used microinjection techniques to investigate the physiological effects of NaHS in SFO, and found that NaHS microinjection (5 nmol) significantly increased blood pressure (mean AUC = 853.5±105.7 mmHg*s, n = 5). Further, we used patch-clamp electrophysiology and found that 97.8% (88 of 90) of neurons depolarized in response to NaHS. This response was found to be concentration dependent with an EC50 of 35.6 µM. Coupled with the depolarized membrane potential, we observed an overall increase in neuronal excitability using an analysis of rheobase and action potential firing patterns. This study has provided the first evidence of NaHS and thus H2S actions and their cellular correlates in SFO, implicating this brain area as a site where H2S may act to control blood pressure.

  16. exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

    Science.gov (United States)

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-01

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  17. The effect of Al segregation on Schottky barrier height and effective work function in TiAl/TiN/HfO2 gate stacks

    Science.gov (United States)

    Kim, Geun-Myeong; Oh, Young Jun; Chang, K. J.

    2016-07-01

    We perform first-principles density functional calculations to investigate the effects of Al incorporation on the p-type Schottky barrier height ≤ft({φ\\text{p}}\\right) and the effective work function for various high-k/metal gate stacks, such as TiN/HfO2 with interface Al impurities, Ti1-x Al x N/HfO2, and TiAl/TiN/HfO2. When Al atoms substitute for the interface Ti atoms at TiN/HfO2 interface, interface dipole fields become stronger, leading to the increase of {φ\\text{p}} and thereby the n-type shift of effective work function. In Ti1-x Al x N/HfO2 interface, {φ\\text{p}} linearly increases with the Al content, attributed to the presence of interface Al atoms. On the other hand, in TiAl/TiN/HfO2 interface, where Al is assumed not to segregate from TiAl to TiN, {φ\\text{p}} is nearly independent of the thickness of TiAl. Our results indicate that Al impurities at the metal/dielectric interface play an important role in controlling the effective work function, and provide a clue to understanding the n-type shift of the effective work function observed in TiAl/TiN/HfO2 gate stacks fabricated by using thegate-last process.

  18. Osteoblast functions in functionally graded Ti-6Al-4 V mesh structures.

    Science.gov (United States)

    Nune, K C; Kumar, A; Misra, R D K; Li, S J; Hao, Y L; Yang, R

    2016-03-01

    We describe here the combined efforts of engineering and biological sciences as a systemic approach to fundamentally elucidate osteoblast functions in functionally graded Ti-6Al-4 V mesh structures in relation to uniform/monolithic mesh arrays. First, the interconnecting porous architecture of functionally graded mesh arrays was conducive to cellular functions including attachment, proliferation, and mineralization. The underlying reason is that the graded fabricated structure with cells seeded from the large pore size side provided a channel for efficient transfer of nutrients to other end of the structure (small pore size), leading to the generation of mineralized extracellular matrix by differentiating pre-osteoblasts. Second, a comparative and parametric study indicated that gradient mesh structure had a pronounced effect on cell adhesion and mineralization, and strongly influenced the proliferation phase. High intensity and near-uniform distribution of proteins (actin and vinculin) on struts of the gradient mesh structure (cells seeded from large pore side) implied signal transduction during cell adhesion and was responsible for superior cellular activity, in comparison to the uniform mesh structure and non-porous titanium alloy. Cells adhered to the mesh struts by forming a sheet, bridging the pores through numerous cytoplasmic extensions, in the case of porous mesh structures. Intercellular interaction in porous structures provided a pathway for cells to communicate and mature to a differentiated phenotype. Furthermore, the capability of cells to migrate through the interconnecting porous architecture on mesh structures led to colonization of the entire structure. Cells were embedded layer-by-layer in the extracellular matrix as the matrix mineralized. The outcomes of the study are expected to address challenges associated with the treatment of segmental bone defects and bone-remodeling through favorable modulation of cellular response. Moreover, the study

  19. Ghost-interaction correction in ensemble density-functional theory for excited states with and without range separation

    Science.gov (United States)

    Alam, Md. Mehboob; Knecht, Stefan; Fromager, Emmanuel

    2016-07-01

    Ensemble density-functional theory (eDFT) suffers from the so-called "ghost-interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost-interaction correction (GIC) scheme in the context of range-separated eDFT. The method relies on an exact decomposition of the ensemble short-range exchange-correlation energy into a multideterminantal exact exchange term, which involves the long-range interacting ensemble density matrix, instead of the Kohn-Sham (KS) one, and a complementary density-functional correlation energy. A generalized adiabatic connection formula is derived for the latter. In order to perform practical calculations, the complementary correlation functional is simply modeled by its ground-state local density approximation (LDA), while long-range interacting ground- and excited-state wave functions are obtained self-consistently by combining a long-range configuration-interaction calculation with a short-range LDA potential. We show that the GIC reduces the curvature of approximate range-separated ensemble energies drastically while providing considerably more accurate excitation energies, even for charge-transfer and double excitations. Interestingly, the method performs well also in the context of standard KS-eDFT, which is recovered when the range-separation parameter is set to 0.

  20. Excitation functions of proton induced reactions on {sup nat}Os up to 65 MeV: Experiments and comparison with results from theoretical codes

    Energy Technology Data Exchange (ETDEWEB)

    Hermanne, A.; Adam Rebeles, R. [Cyclotron Laboratory, Vrije Universiteit Brussel, Brussels 1090 (Belgium); Tárkányi, F.; Takács, S. [Institute of Nuclear Research, Hungarian Academy of Science, 4026 Debrecen (Hungary)

    2015-02-15

    Activation of thin {sup nat}Os targets, electrodeposited on Ni backings, was investigated for the first time in stacked foil irradiations with 65 MeV and 34 MeV proton beams. Assessments of the produced radionuclides by high resolution gamma-ray spectroscopy yielded excitation functions for formation of {sup 184,} {sup 185,} {sup 186m,m+g,} {sup 187m+g,} {sup 188m+g,} {sup 189m2+m1+g,} {sup 190m2,m1+g,} {sup 192m1+g}Ir and {sup 185cum,} {sup 191m+g}Os, {sup 183m+g}Re. Where available comparisons with the reaction cross sections obtained in 2 earlier studies on enriched {sup 192}Os were made. Reduced uncertainty on cross sections is obtained by simultaneous remeasurement of the {sup 27}Al(p,x){sup 22,24}Na, {sup nat}Ni(p,x){sup 57}Ni and {sup nat}Ti(p,x){sup 48}V monitor reactions over wide relevant energy ranges. Confirmation of monitoring took place by assessment of excitation functions of {sup 61}Cu, {sup 56}Ni, {sup 55,56,57,58}Co and {sup 52}Mn induced in the Ni backings and comparison with a recent compilation for most of these radionuclides. Contributing reactions and overall cross sections are discussed and were evaluated in comparison with the results of the theoretical code TALYS 1.6 (values from the on-line library TENDL-2013)

  1. Ab initio geometry and bright excitation of carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory calculations on peridinin

    CERN Document Server

    Coccia, Emanuele; Guidoni, Leonardo

    2014-01-01

    In this letter we report the singlet ground state structure of the full carotenoid peridinin by means of variational Monte Carlo (VMC) calculations. The VMC relaxed geometry has an average bond length alternation of 0.1165(10) {\\AA}, larger than the values obtained by DFT (PBE, B3LYP and CAM-B3LYP) and shorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSD calculations on a reduced peridinin model confirm the HOMO-LUMO major contribution of the Bu+-like (S2) bright excited state. Many Body Green's Function Theory (MBGFT) calculations of the vertical excitation energy of the Bu+-like state for the VMC structure (VMC/MBGFT) provide excitation energy of 2.62 eV, in agreement with experimental results in n-hexane (2.72 eV). The dependence of the excitation energy on the bond length alternation in the MBGFT and TDDFT calculations with different functionals is discussed.

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

    Science.gov (United States)

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

    2015-12-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)

    2015-12-14

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

  4. Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

    International Nuclear Information System (INIS)

    We investigate the long-standing problem of hole localization at the Al impurity in quartz SiO2, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained ab initio, based on an analogy with the static many-body COHSEX approximation to the electron self-energy. As the amount of the admixed exact exchange in hybrid functionals has been shown to be determinant for properly capturing the hole localization, this problem constitutes a prototypical benchmark for the accuracy of the method, allowing one to assess to what extent self-interaction effects are avoided. We obtain good results in terms of description of the charge localization and structural distortion around the Al center, improving with respect to the more popular B3LYP hybrid-functional approach. We also discuss the accuracy of computed hyperfine parameters, by comparison with previous calculations based on other self-interaction-free methods, as well as experimental values. We discuss and rationalize the limitations of our approach in computing defect-related excitation energies in low-dielectric-constant insulators

  5. Communication: Hole localization in Al-doped quartz SiO{sub 2} within ab initio hybrid-functional DFT

    Energy Technology Data Exchange (ETDEWEB)

    Gerosa, Matteo [Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano (Italy); Di Valentin, Cristiana; Pacchioni, Gianfranco [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milan (Italy); Bottani, Carlo Enrico, E-mail: carlo.bottani@polimi.it [Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano (Italy); Center for Nano Science and Technology @Polimi, Istituto Italiano di Tecnologia, via Pascoli 70/3, 20133 Milano (Italy); Onida, Giovanni [Dipartimento di Fisica dell’ Universita’ degli Studi di Milano and European Theoretical Spectroscopy Facility (ETSF), Via Celoria 16, 20133 Milan (Italy)

    2015-09-21

    We investigate the long-standing problem of hole localization at the Al impurity in quartz SiO{sub 2}, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained ab initio, based on an analogy with the static many-body COHSEX approximation to the electron self-energy. As the amount of the admixed exact exchange in hybrid functionals has been shown to be determinant for properly capturing the hole localization, this problem constitutes a prototypical benchmark for the accuracy of the method, allowing one to assess to what extent self-interaction effects are avoided. We obtain good results in terms of description of the charge localization and structural distortion around the Al center, improving with respect to the more popular B3LYP hybrid-functional approach. We also discuss the accuracy of computed hyperfine parameters, by comparison with previous calculations based on other self-interaction-free methods, as well as experimental values. We discuss and rationalize the limitations of our approach in computing defect-related excitation energies in low-dielectric-constant insulators.

  6. Excitation functions for (d,x) reactions on (133)Cs up to Ed=40MeV.

    Science.gov (United States)

    Tárkányi, F; Ditrói, F; Takács, S; Hermanne, A; Baba, M; Ignatyuk, A V

    2016-04-01

    In the frame of a systematic study of excitation functions of deuteron induced reactions the excitation functions of the (133)Cs(d,x)(133m,133mg,131mg)Ba,(134,)(132)Cs and (12)(9m)Xe nuclear reactions were measured up to 40MeV deuteron energies by using the stacked foil irradiation technique and γ-ray spectroscopy of activated samples. The results were compared with calculations performed with the theoretical nuclear reaction codes ALICE-IPPE-D, EMPIRE II-D and TALYS calculation listed in the TENDL-2014 library. A moderate agreement was obtained. Based on the integral yields deduced from our measured cross sections, production of (131)Cs via the (133)Cs(d,4n)(131)Ba→(131)Cs reaction and (133)Ba via (133)Cs(d,2n) reactions is discussed in comparison with other charged particle production routes. PMID:26773822

  7. Excitation functions of (nat)Zn(p,x) nuclear reactions with proton beam energy below 18 MeV.

    Science.gov (United States)

    Asad, Ali H; Chan, Sun; Morandeau, Laurence; Cryer, David; Smith, Suzanne V; Price, Roger I

    2014-12-01

    We measured the excitation functions of (nat)Zn (p,x) reactions up to 17.6MeV, using the stacked-foils activation technique. High-purity natural zinc (and copper) foils were irradiated with proton beams generated by an 18MeV isochronous cyclotron. Activated foils were measured using high-purity Ge gamma spectroscopy to quantify the radionuclides (61)Cu, (66)Ga, (67)Ga, and (65)Zn produced from the reactions. Thick-target integral yields were also deduced from the measured excitation functions of the produced radioisotopes. These results were compared with the published literature and were found to be in good agreement with most reports, particularly those most recently compiled.

  8. Excitation functions for(d,x)reactions on $^{133}$Cs up to $E_d = 40$ MeV

    CERN Document Server

    Tárkányi, F; Takács, S; Hermanne, A; Baba, M; Ignatyuk, A V

    2016-01-01

    In the frame of a systematic study of excitation functions of deuteron induced reactions the excitation functions of the $^{133}$Cs(d,x)$^{133m,133mg,131mg}$Ba, ${134,132}$Cs and $^{129m}$Xe nuclear reactions were measured up to 40 MeV deuteron energies by using the stacked foil irradiation technique and $\\gamma$-ray spectroscopy of activated samples. The results were compared with calculations performed with the theoretical nuclear reaction codes ALICE-IPPE-D, EMPIRE II-D and TALYS calculation listed in the TENDL-2014 library. A moderate agreement was obtained. Based on the integral yields deduced from our measured cross sections, production of $^{131}$Cs via the $^{133}$Cs(d,4n)$^{131}$Ba $\\longrightarrow$ $^{131}$Cs reaction and $^{133}$Ba via $^{133}$Cs(d,2n) reactions is discussed in comparison with other charged particle production routes.

  9. Excitation Functions of Fusion and Fission for 32S+170Er at Energies Near and Below Coulomb Barrier

    Institute of Scientific and Technical Information of China (English)

    BAO; Peng-fei; LIN; Cheng-jian; YANG; Feng; JIA; Hui-ming; XU; Xin-xing; YANG; Lei; SUN; Li-jie; MA; Nan-ru; ZHANG; Huan-qiao; LIU; Zu-hua

    2013-01-01

    Excitation functions of fusion evaporation residue(ER)and fission for 32S+170Er system at near barrier energy region were measured,respectively.With the comparison to the calculations of coupledchannels effects,it is accessible to investigate the impacts on the fusion and fission processes of target deformation and the dependence on the entrance-channel.The experiment was performed at Beijing HI-13 Tandem Accelerator.Fission and fusion evaporation

  10. Variation of Excited-State Dynamics in Trifluoromethyl Functionalized C60 Fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jaehong; Ramirez, Jessica J.; Clikeman, Tyler T.; Larson, Bryon W.; Boltalina, Olga V.; Strauss, Steven H.; Rumbles, Garry

    2016-09-07

    We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1--T1 intersystem crossing quantum yield (..phi..ISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1--S0 relaxation mechanism and negligible ..phi..ISC, therefore decreasing the average excited-state lifetime (..tau..avg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (..tau..avg approx. 17 us and 54 us for C60/4-1 and C60/6-2, respectively, whereas ..tau..avg approx. 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited- state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene.

  11. Variation of excited-state dynamics in trifluoromethyl functionalized C60 fullerenes.

    Science.gov (United States)

    Park, Jaehong; Ramirez, Jessica J; Clikeman, Tyler T; Larson, Bryon W; Boltalina, Olga V; Strauss, Steven H; Rumbles, Garry

    2016-08-17

    We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1 → T1 intersystem crossing quantum yield (ΦISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1 → S0 relaxation mechanism and negligible ΦISC, therefore decreasing the average excited-state lifetime (τavg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (τavg ≈ 17 μs and 54 μs for C60/4-1 and C60/6-2, respectively, whereas τavg ≈ 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited-state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene. PMID:27485768

  12. Excitation function and isomeric ratio of Tc-isotopes from the {sup 93}Nb(α, xn) reaction

    Energy Technology Data Exchange (ETDEWEB)

    Kim, K. [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Kim, G.N., E-mail: gnkim@knu.ac.kr [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Naik, H. [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Rediochemistry Division, Bhabha Atomic Research Center, Trombay, Mumbai 400085 (India); Zaman, M. [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Yang, S.-C.; Song, T.-Y. [Nuclear Data Center, Korea Atomic Energy Research Institute, Daejeon 305-353 (Korea, Republic of); Guin, R.; Das, S.K. [Variable Energy Cyclotron Centre, 1/AF Bidhan Nagar, Kolkata 700064 (India)

    2015-03-15

    The excitation functions of {sup 94–96}Tc isotopes and independent isomeric ratios of {sup 93m, g}Tc, {sup 94m, g}Tc, and {sup 95m, g}Tc from the {sup 93}Nb(α, xn) reaction within the energy range below 40 MeV have been determined by using a stacked-foil activation and an off-line γ-ray spectrometric technique at the Variable Energy Cyclotron Center, Kolkota, India. The excitation function of {sup 94–96}Tc in the {sup 93}Nb(α, xn) reaction was also calculated by using the computer code TALYS 1.6. The present data are found to be in general agreement with the literature data but have similar trend with some deviation from calculated data of the TALYS 1.6 code. The isomeric ratios of {sup 93m, g}Tc, {sup 94m, g}Tc, and {sup 95m, g}Tc in the {sup 93}Nb(α, xn) reactions from the present work and literature data were compared with similar data in the {sup 93}Nb({sup 3}He, xn) and {sup 96}Mo(p, xn) reactions. In all the three reactions, the isomeric ratios increase with the increasing excitation energy. However, at all excitation energies, the isomeric ratios of {sup 93m, g}Tc, {sup 94m, g}Tc, and {sup 95m, g}Tc in the {sup 93}Nb(α, xn) and {sup 93}Nb({sup 3}He, xn) reactions are higher than those in the {sup 96}Mo(p, xn) reactions, which indicate the role of input angular momentum besides excitation energy. Above the excitation energy of 35–55 MeV, the isomeric ratios of {sup 95m, g}Tc, {sup 94m, g}Tc, and {sup 93m, g}Tc decrease in all the {sup 93}Nb(α, xn), {sup 93}Nb({sup 3}He, xn) and {sup 96}Mo(p, xn) reactions. This decreasing trend at higher excitation energy indicates the starting of pre-equilibrium reaction, which depends on the target, projectile, and type of reaction products.

  13. Measurement and analysis of excitation functions and observation of mass-asymmetry effect on incomplete fusion dynamics

    Directory of Open Access Journals (Sweden)

    Rashid M.H.

    2011-10-01

    Full Text Available Excitation functions for sixteen evaporation residues produced in the interaction of 20Ne with 165Ho have been measured in the projectile energy range ≈88-164 MeV, using catcher foil activation technique followed by gamma-ray spectrometry. It has been found in general that the excitation functions of evaporation residues produced via xn/pxn channels satisfactorily reproduced with the statistical model code PACE-2 after subtraction of precursor decay contribution. The significant enhancement in the measured excitation functions for the residues produced in alpha emission channels over the PACE-2 predictions has been observed. These alpha emission channels are attributed to incomplete fusion reaction process. The results indicate the occurrence of incomplete fusion involving break-up of projectile 20Ne into 4He + 16O and /or 8Be + 12C followed by fusion of one of the fragments with target nucleus 165Ho. The analysis of the present data suggest that probability of incomplete fusion increases with projectile energy. The ICF fraction FICF also increases with increasing mass-asymmetry of the entrance channel.

  14. Relative level excitation in ion-atom collisions as a function of the orbital angular momentum quantum number

    International Nuclear Information System (INIS)

    In a previous study of projectile Rydberg state excitations in the collisions Be+, Mg+-He at 10-75 keV it was found, for a fixed value of the principal quantum number n, that the ratio of the s, p, and d level cross sections was close to 1:3:5, whereas the f and g level cross sections drop to approximately the same value as for s levels. Blaney and Berry (1976) found essentially the same increase in cross section for electron transfer into excited Li I states in the Li+-H2 collision. In contrast to this behavior, beam-foil excitations oscillate as a function of the orbital angular momentum quantum number with maxima at odd values of l (p, f,...) and minima at even l (s, d, g,...). Since no model is available to describe these features, the measurements have been extended to other systems to test their general validity. A large conjugated molecule (benzene) was chosen as target gas in one experiment to bridge the gap between ion-atom and ion-foil excitations. The data presented here have all been obtained by optical spectrometry. A quasi molecular approach is used to explain the results. (Auth.)

  15. Spin transport in undoped InGaAs/AlGaAs multiple quantum well studied via spin photocurrent excited by circularly polarized light.

    Science.gov (United States)

    Zhu, Laipan; Liu, Yu; Huang, Wei; Qin, Xudong; Li, Yuan; Wu, Qing; Chen, Yonghai

    2016-12-01

    The spin diffusion and drift at different excitation wavelengths and different temperatures have been studied in undoped InGaAs/AlGaAs multiple quantum well (MQW). The spin polarization was created by optical spin orientation using circularly polarized light, and the reciprocal spin Hall effect was employed to measure the spin polarization current. We measured the ratio of the spin diffusion coefficient to the mobility of spin-polarized carriers. From the wavelength dependence of the ratio, we found that the spin diffusion and drift of holes became as important as electrons in this undoped MQW, and the ratio for light holes was much smaller than that for heavy holes at room temperature. From the temperature dependence of the ratio, the correction factors for the common Einstein relationship for spin-polarized electrons and heavy holes were firstly obtained to be 93 and 286, respectively. PMID:26744148

  16. Hole trapping at Al impurities in silica: A challenge for density functional theories

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper; Stokbro, Kurt

    2001-01-01

    The atomic geometry and electronic structure around a neutral substitutional Al impurity in silica is investigated using either the unrestricted Hartree-Fock (UHF) approximation, or Beckes three-parameter hybrid functional (B3LYP). It is found that the B3LYP functional fails to describe...... the structural distortions around the Al impurity, while the UHF results are consistent with experimental information. We argue that the failure of the B3LYP functional is caused by the incomplete self-interaction cancellation usually present in density functional theories....

  17. Nerve excitability changes related to axonal degeneration in amyotrophic lateral sclerosis: Insights from the transgenic SOD1(G127X) mouse model

    DEFF Research Database (Denmark)

    Moldovan, Mihai; Alvarez Herrero, Susana; Pinchenko, Volodymyr;

    2012-01-01

    Motor nerve excitability studies by "threshold tracking" in amyotrophic lateral sclerosis (ALS) revealed heterogeneous abnormalities in motor axon membrane function possibly depending on disease stage. It remains unclear to which extent the excitability deviations reflect a pathogenic mechanism i...

  18. Excited states from range-separated density-functional perturbation theory

    CERN Document Server

    Rebolini, Elisa; Teale, Andrew M; Helgaker, Trygve; Savin, Andreas

    2014-01-01

    We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is defined with two variants of perturbation theory: a straight-forward perturbation theory, and an extension of the G{\\"o}rling--Levy one that has the advantage of keeping the ground-state density constant at each order in the perturbation. Only the first, simpler, variant is tested here on the helium and beryllium atoms and on the dihydrogene molecule. The first-order correction within this perturbation theory improves significantly the total ground-and excited-state energies of the different systems. However, the excitation energies are mostly deterio-rated with respect to the zeroth-order ones, which may be explained by the fact that the ionization energy is no longer correct for all interaction strengths. The second variant of the perturbation theory should improve these re...

  19. Cosmogenic nuclide production rates as a function of latitude and altitude calculated via a physics based model and excitation functions

    Science.gov (United States)

    Argento, D.; Reedy, R. C.; Stone, J. O.

    2012-12-01

    Cosmogenic nuclides have been used to develop a set of tools critical to the quantification of a wide range of geomorphic and climatic processes and events (Dunai 2010). Having reliable absolute measurement methods has had great impact on research constraining ice age extents as well as providing important climatic data via well constrained erosion rates, etc. Continuing to improve CN methods is critical for these sciences. While significant progress has been made in the last two decades to reduce uncertainties (Dunai 2010; Gosse & Phillips 2001), numerous aspects still need to be refined in order to achieve the analytic resolution desired by glaciologists and geomorphologists. In order to investigate the finer details of the radiation responsible for cosmogenic nuclide production, we have developed a physics based model which models the radiation cascade of primary and secondary cosmic-rays through the atmosphere. In this study, a Monte Carlo method radiation transport code, MCNPX, is used to model the galactic cosmic-ray (GCR) radiation impinging on the upper atmosphere. Beginning with a spectrum of high energy protons and alpha particles at the top of the atmosphere, the code tracks the primary and resulting secondary particles through a model of the Earth's atmosphere and into the lithosphere. Folding the neutron and proton flux results with energy dependent cross sections for nuclide production provides production rates for key cosmogenic nuclides (Argento et al. 2012, in press; Reedy 2012, in press). Our initial study for high latitude shows that nuclides scale at different rates for each nuclide (Argento 2012, in press). Furthermore, the attenuation length for each of these nuclide production rates increases with altitude, and again, they increase at different rates. This has the consequence of changing the production rate ratio as a function of altitude. The earth's geomagnetic field differentially filters low energy cosmic-rays by deflecting them away

  20. Residue excitation functions from complete fusion of [sup 16]O with [sup 197]Au and [sup 208]Pb

    Energy Technology Data Exchange (ETDEWEB)

    Brinkmann, K.; Caraley, A.L.; Fineman, B.J.; Gan, N.; Velkovska, J.; McGrath, R.L. (Physics Department, State University of New York at Stony Brook, Stony Brook, New York 11794 (United States))

    1994-07-01

    Evaporation residue excitation functions and [alpha]-multiplicities from complete fusion of [sup 16]O with [sup 197]Au and [sup 208]Pb have been measured from the fusion threshold up to 140 MeV incident energy. The data allow the conclusion that strongly overdamped motion cannot be dominant at energies in the vicinity of the fusion barrier below [ital E][sup *][approx]50 MeV. At excitation energies above 50 MeV the residue cross section for [sup 16]O+[sup 208]Pb is much greater than predicted from the statistical model with conventional parametrizations. The enhancement is not explained by incorporating dynamical effects into the analysis. An alternative suggestion based on deexcitation-chain dependent fission barriers is discussed.

  1. Two-photon excited fluorescence of intrinsic fluorophores enables label-free assessment of adipose tissue function

    Science.gov (United States)

    Alonzo, Carlo Amadeo; Karaliota, Sevasti; Pouli, Dimitra; Liu, Zhiyi; Karalis, Katia P.; Georgakoudi, Irene

    2016-01-01

    Current methods for evaluating adipose tissue function are destructive or have low spatial resolution. These limit our ability to assess dynamic changes and heterogeneous responses that occur in healthy or diseased subjects, or during treatment. Here, we demonstrate that intrinsic two-photon excited fluorescence enables functional imaging of adipocyte metabolism with subcellular resolution. Steady-state and time-resolved fluorescence from intracellular metabolic co-factors and lipid droplets can distinguish the functional states of excised white, brown, and cold-induced beige fat. Similar optical changes are identified when white and brown fat are assessed in vivo. Therefore, these studies establish the potential of non-invasive, high resolution, endogenous contrast, two-photon imaging to identify distinct adipose tissue types, monitor their functional state, and characterize heterogeneity of induced responses. PMID:27491409

  2. Two-photon excited fluorescence of intrinsic fluorophores enables label-free assessment of adipose tissue function

    Science.gov (United States)

    Alonzo, Carlo Amadeo; Karaliota, Sevasti; Pouli, Dimitra; Liu, Zhiyi; Karalis, Katia P.; Georgakoudi, Irene

    2016-08-01

    Current methods for evaluating adipose tissue function are destructive or have low spatial resolution. These limit our ability to assess dynamic changes and heterogeneous responses that occur in healthy or diseased subjects, or during treatment. Here, we demonstrate that intrinsic two-photon excited fluorescence enables functional imaging of adipocyte metabolism with subcellular resolution. Steady-state and time-resolved fluorescence from intracellular metabolic co-factors and lipid droplets can distinguish the functional states of excised white, brown, and cold-induced beige fat. Similar optical changes are identified when white and brown fat are assessed in vivo. Therefore, these studies establish the potential of non-invasive, high resolution, endogenous contrast, two-photon imaging to identify distinct adipose tissue types, monitor their functional state, and characterize heterogeneity of induced responses.

  3. Density functional theory and evolution algorithm calculations of elastic properties of AlON

    Energy Technology Data Exchange (ETDEWEB)

    Batyrev, I. G.; Taylor, D. E.; Gazonas, G. A.; McCauley, J. W. [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)

    2014-01-14

    Different models for aluminum oxynitride (AlON) were calculated using density functional theory and optimized using an evolutionary algorithm. Evolutionary algorithm and density functional theory (DFT) calculations starting from several models of AlON with different Al or O vacancy locations and different positions for the N atoms relative to the vacancy were carried out. The results show that the constant anion model [McCauley et al., J. Eur. Ceram. Soc. 29(2), 223 (2009)] with a random distribution of N atoms not adjacent to the Al vacancy has the lowest energy configuration. The lowest energy structure is in a reasonable agreement with experimental X-ray diffraction spectra. The optimized structure of a 55 atom unit cell was used to construct 220 and 440 atom models for simulation cells using DFT with a Gaussian basis set. Cubic elastic constant predictions were found to approach the experimentally determined AlON single crystal elastic constants as the model size increased from 55 to 440 atoms. The pressure dependence of the elastic constants found from simulated stress-strain relations were in overall agreement with experimental measurements of polycrystalline and single crystal AlON. Calculated IR intensity and Raman spectra are compared with available experimental data.

  4. Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study.

    Science.gov (United States)

    Bettinger, Holger F; Tönshoff, Christina; Doerr, Markus; Sanchez-Garcia, Elsa

    2016-01-12

    While the optical spectra of the acene series up to pentacene provide textbook examples for the annulation principle, the spectra of the larger members are much less understood. The present work provides an investigation of the optically allowed excited states of the acene series from pentacene to nonacene, the largest acene observed experimentally, using the density functional based multireference configuration method (DFT/MRCI). For this purpose, the ten lowest energy states of the B2u and B3u irreducible representations were computed. In agreement with previous computational investigations, the electronic wave functions of the acenes acquire significant multireference character with increasing acene size. The HOMO → LUMO excitation is the major contributor to the (1)La state (p band, B2u) also for the larger acenes. The oscillator strength decreases with increasing length. The (1)Lb state (α band, B3u), so far difficult to assign for the larger acenes due to overlap with photoprecursor bands, becomes almost insensitive to acene length. The (1)Bb state (β band, B3u) also moves only moderately to lower energy with increasing acene size. Excited states of B3u symmetry that formally result from double excitations involving HOMO, HOMO-1, LUMO, and LUMO+1 decrease in energy much faster with system size. One of them (D1) has very small oscillator strength but becomes almost isoenergetic with the (1)La state for nonacene. The other (D2) also has low oscillator strength as long as it is higher in energy than (1)Bb. Once it is lower in energy than the (1)Bb state, both states interact strongly resulting in two states with large oscillator strengths. The emergence of two strongly absorbing states is in agreement with experimental observations. The DFT/MRCI computations reproduce experimental excitation energies very well for pentacene and hexacene (within 0.1 eV). For the larger acenes deviations are larger (up to 0.2 eV), but qualitative agreement is observed. PMID

  5. A Green's function model for ferromagnetism and spin excitations of (Ga, Mn)As diluted magnetic semiconductors

    Institute of Scientific and Technical Information of China (English)

    Liu Gui-Bin; Liu Bang-Gui

    2009-01-01

    We study (Ga, Mn)As diluted magnetic semiconductors in terms of the Ruderman-Kittel-Kasuya-Yosida quantum spin model in Green's function approach. Random distributions of the magnetic atoms are treated by using an analytical average of magnetic configurations. Average magnetic moments and spin excitation spectra as functions of temperature can be obtained by solving self-consistent equations, and the Curie temperature T_C is given explicitly. T_C is proportional to magnetic atomic concentration, and there exists a maximum for T_C as a function of carrier concentration. Applied to (Ga, Mn)As, the theoretical results are consistent with experiment and the experimental T_C can be obtained with reasonable parameters. This modelling can also be applied to other diluted magnetic semiconductors.

  6. Charge-displacement analysis for excited states

    Energy Technology Data Exchange (ETDEWEB)

    Ronca, Enrico, E-mail: enrico@thch.unipg.it; Tarantelli, Francesco, E-mail: francesco.tarantelli@unipg.it [Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia (Italy); Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, via Elce di Sotto 8, I-06123 Perugia (Italy); Pastore, Mariachiara, E-mail: chiara@thch.unipg.it; Belpassi, Leonardo; De Angelis, Filippo [Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia (Italy); Angeli, Celestino; Cimiraglia, Renzo [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara, via Borsari 46, I-44100 Ferrara (Italy)

    2014-02-07

    We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al., J. Am. Chem. Soc. 132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al., J. Am. Chem. Soc. 130, 1048 (2008); N. Salvi et al., Chem. Eur. J. 16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.

  7. Coupled cluster method with single and double excitations tailored by matrix product state wave functions

    CERN Document Server

    Veis, Libor; Neese, Frank; Legeza, Örs; Pittner, Jiří

    2016-01-01

    We present an alternative method for accurate treatment of strongly correlated systems which combines the coupled cluster (CC) theory with the density matrix renormalization group method (DMRG). The connection is done in the spirit of the tailored CC method [T. Kinoshita, O. Hino, and R. J. Bartlett, \\textit{J. Chem. Phys.} {\\bf 123} (2005) 074106]. In the first step, the configuration interaction (CI) coefficients corresponding to single and double excitations within the DMRG active space are computed by contraction of the matrix product state (MPS) matrices. These coefficients are subsequently transformed into CC amplitudes. In the second step, the CC amplitudes are used to define a "tailored" single reference CCSD wavefunction. As a result, the DMRG method is responsible for the proper description of non-dynamic correlation, whereas the dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference model systems like N$_2$ ...

  8. Group-II acceptors in wurtzite AlN: A screened hybrid density functional study

    OpenAIRE

    Szabo, Aron; Tien Son, Ngyen; Janzén, Erik; Gali, Adam

    2010-01-01

    We systematically studied the group-II acceptors in wurtzite AlN by screened hybrid density functional calculations. We show that the shallowest isolated group-II substitutional defect is Mg, while codoping of Mg and O may yield even shallower acceptor level. Original Publication:Aron Szabo, Ngyen Tien Son, Erik Janzén and Adam Gali, Group-II acceptors in wurtzite AlN: A screened hybrid density functional study, 2010, APPLIED PHYSICS LETTERS, (96), 19, 192110.http://dx.doi.org/10.1063/1.3...

  9. Quantum Monte Carlo, time-dependent density functional theory, and density functional theory calculations of diamondoid excitation energies and Stokes shifts

    CERN Document Server

    Marsusi, F; Drummond, N D

    2011-01-01

    We have computed the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density functional theory and quantum Monte Carlo (QMC) calculations. The absorption spectra of these molecules were also investigated by time-dependent density functional theory (TD-DFT) and compared with experiment. We have analyzed the structural distortion and formation of a self-trapped exciton in the excited state, and we have studied the effects of these on the Stokes shift as a function of size. Compared to recent experiments, QMC overestimates the excitation energies by about 0.8(1) eV on average. Benefiting from a cancellation of errors, the optical gaps obtained in DFT calculations with the B3LYP functional are in better agreement with experiment. It is also shown that TD-B3LYP calculations can reproduce most of the features found in the experimental spectra. According to our calculations, the structures of diamondoids in the exci...

  10. Luminescence properties of an orange-red phosphor GdAl3(BO3)4:Sm3+ under VUV excitation and energy transfer from Gd3+ to Sm3+

    Science.gov (United States)

    He, Jin; Zhang, Su; Zhou, Jianbang; Zhong, Jiuping; Liang, Hongbin; Sun, Shuaishuai; Huang, Yan; Tao, Ye

    2015-01-01

    In order to develop a new warm-color emission phosphor under vacuum ultraviolet (VUV) excitation, trivalent samarium ion (Sm3+) doped GdAl3(BO3)4 was prepared by a solid state reaction technique at high temperature. The VUV excitation and emission spectra of as-synthesized sample GdAl3(BO3)4:Sm3+ were determined in the Beijing Synchrotron Radiation Facilities (BSRF). Compared with the emission of GdAl3(BO3)4:Eu3+, GdAl3(BO3)4:Sm3+ shows an orange-red emission under Xe 172 nm VUV excitation, which indicates that Sm3+ ion can be a possible activator to obtain warm color emission in the field of lighting. Furthermore, for improving the emission of Sm3+ doped in GdAl3(BO3)4, the energy transfer process from Gd3+ in the host to the activator Sm3+ was investigated through the analysis of spectroscopic characteristics and luminescence decay curves of GdAl3(BO3)4:Sm3+. The results reveal that there exists energy transfer from Gd3+ to Sm3+, but the energy transfer from Sm3+ to Gd3+ is inefficient.

  11. Investigations of the potential functions of weakly bound diatomic molecules and laser-assisted excitive Penning ionization

    International Nuclear Information System (INIS)

    Three variations on the Dunham series expansion function of the potential of a diatomic molecule are compared. The differences among these expansions lie in the choice of the expansion variable, lambda. The functional form of these variables are lambda/sub s/ = l-r/sub e//r for the Simon-Parr-Finlan version, lambda/sub T/ - 1-(r/sub e//r)/sup p/ for that of Thakkar, and lambda/sub H/ = 1-exp(-rho(r/r/sub e/-1) for that of Huffaker. A wide selection of molecular systems are examined. It is found that, for potentials in excess of thirty kcal/mole, the Huffaker expansion provides the best description of the three, extrapolating at large internuclear separation to a value within 10% of the true dissociation energy. For potentials that result from the interaction of excited states, all series expansions show poor behavior away from the equilibrium internuclear separation of the molecule. The series representation of the potentials of weakly bound molecules are examined in more detail. The ground states of BeAr+, HeNe+, NaAr, and Ar2 and the excited states of HeNe+, NaNe, and NaAr are best described by the Thakkar expansion. Finally, the observation of laser-assisted excitive Penning ionization in a flowing afterglow is reported. The reaction Ar(3P2) + Ca + h nu → Ar + Ca+(5p 2P/sub J/) + e- occurs when the photon energy, h nu, is approximately equal to the energy difference between the metastable argon and one of the fine structure levels of the ion's doublet. By monitoring the cascade fluorescence of the above reaction and comparing it to the flourescence from the field-free process Ar(3P2) + Ca → Ar + Ca+(4p 2P/sub J/) + e- a surprisingly large cross section of 6.7 x 103 A2 is estimated

  12. Peripheral monocytes are functionally altered and invade the CNS in ALS patients.

    Science.gov (United States)

    Zondler, Lisa; Müller, Kathrin; Khalaji, Samira; Bliederhäuser, Corinna; Ruf, Wolfgang P; Grozdanov, Veselin; Thiemann, Meinolf; Fundel-Clemes, Katrin; Freischmidt, Axel; Holzmann, Karlheinz; Strobel, Benjamin; Weydt, Patrick; Witting, Anke; Thal, Dietmar R; Helferich, Anika M; Hengerer, Bastian; Gottschalk, Kay-Eberhard; Hill, Oliver; Kluge, Michael; Ludolph, Albert C; Danzer, Karin M; Weishaupt, Jochen H

    2016-09-01

    Amyotrophic lateral sclerosis (ALS) is a devastating progressive neurodegenerative disease affecting primarily the upper and lower motor neurons. A common feature of all ALS cases is a well-characterized neuroinflammatory reaction within the central nervous system (CNS). However, much less is known about the role of the peripheral immune system and its interplay with CNS resident immune cells in motor neuron degeneration. Here, we characterized peripheral monocytes in both temporal and spatial dimensions of ALS pathogenesis. We found the circulating monocytes to be deregulated in ALS regarding subtype constitution, function and gene expression. Moreover, we show that CNS infiltration of peripheral monocytes correlates with improved motor neuron survival in a genetic ALS mouse model. Furthermore, application of human immunoglobulins or fusion proteins containing only the human Fc, but not the Fab antibody fragment, increased CNS invasion of peripheral monocytes and delayed the disease onset. Our results underline the importance of peripheral monocytes in ALS pathogenesis and are in agreement with a protective role of monocytes in the early phase of the disease. The possibility to boost this beneficial function of peripheral monocytes by application of human immunoglobulins should be evaluated in clinical trials. PMID:26910103

  13. Strain and Cohesive Energy of TiN Deposit on Al(001) Surface: Density Functional Calculation

    Science.gov (United States)

    Ren, Yuan; Liu, Xuejie

    2016-07-01

    To apply the high hardness of TiN film to soft and hard multilayer composite sheets, we constructed a new type of composite structural material with ultra-high strength. The strain of crystal and cohesive energy between the atoms in the eight structures of N atom, Ti atom, 2N2Ti island and TiN rock salt deposited on the Al(001) surface were calculated with the first-principle ultra-soft pseudopotential approach of the plane wave based on the density functional theory. The calculations of the cohesive energy showed that N atoms could be deposited in the face-centered-cubic vacancy position of the Al(001) surface and results in a cubic structure AlN surface. The TiN film could be deposited on the interface of β-AlN. The calculations of the strains showed that the strain in the TiN film deposited on the Al(001) surface was less than that in the 2N2Ti island deposited on the Al(001) surface. The diffusion behavior of interface atom N was investigated by a nudged elastic band method. Diffusion energy calculation showed that the N atom hardly diffused to the substrate Al layer.

  14. Exact ensemble density functional theory for excited states in a model system: investigating the weight dependence of the correlation energy

    CERN Document Server

    Deur, Killian; Fromager, Emmanuel

    2016-01-01

    Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple excitations, for example, can be easily taken into account in an ensemble), eDFT is not standard which is essentially due to the lack of reliable approximate exchange-correlation (xc) functionals for ensembles. Following Burke and coworkers [Phys. Rev. B 93, 245131 (2016)], we propose in this work to construct an exact eDFT for the nontrivial asymmetric Hubbard dimer, thus providing more insight into the weight dependence of the ensemble xc energy in various correlation regimes. For that purpose, an exact analytical expression for the weight-dependent ensemble exchange energy has been derived. The complementary exact ensemble correlation energy has been computed by means of Legendre-Fenchel transforms. Interesting features like discontinuities in the ensemble xc potential in the...

  15. Measurement and analysis of excitation functions and forward recoil range distributions in 12C + 59Co system

    International Nuclear Information System (INIS)

    With the motivation of studying complete and incomplete fusion reactions in a 12C+59Co projectile target system, the excitation functions for (C, p3n), (C, 2p2n), (C, αn), (C, α2n), (C, αp3n) and (C, 2α2n) reactions have been measured up to 80 MeV. The well-known activation technique followed by offline high purity Ge γ-ray spectroscopy was used. The measured experimental values were compared with the statistical model calculations by using the ALICE-91 and CASCADE codes. For the calculations obtained by CASCADE, the variation of parameter Fθ, which is the ratio of actual moment of inertia to the rigid body value have also been studied. Considerable enhancement of the measured excitation functions compared to theoretical predictions for some channels clearly indicates the presence of incomplete fusion with complete fusion in the present projectile energy range. The measurements of forward recoil range distribution of evaporation residues at 80 MeV projectile energy confirm these observations. (author)

  16. New excitation functions for proton induced reactions on natural titanium, nickel and copper up to 70 MeV

    Science.gov (United States)

    Garrido, E.; Duchemin, C.; Guertin, A.; Haddad, F.; Michel, N.; Métivier, V.

    2016-09-01

    New excitation functions for proton induced nuclear reactions on natural titanium, nickel and copper were measured, using the stacked-foil technique and gamma spectrometry, up to 70 MeV. The experimental cross sections were measured using the Ti-nat(p,x) V-48, Ni-nat(p,x) Ni-57 and Cu-nat(p,x) Zn-62,Co-56 monitor reactions recommended by the International Atomic Energy Agency (IAEA), depending on the investigated energy range. Data have been extracted for the Ti-nat(p,x) Sc-43,44m,46,47,48, V-48, K-42,43, Ni-nat(p,x) Ni-56,57, Co-55,56,57,58, Mn-52,54, Cu-nat(p,x) Cu-61,64, Ni-57, Co-56,57,58,60, Zn-62,65, Mn-54 reactions. Our results are discussed and compared to the existing ones as well as with the TALYS code version 1.6 calculations using default models. Our experimental data are in overall good agreement with the literature. TALYS is able to reproduce, in most cases, the experimental trend. Our new experimental results allow to expand our knowledge on these excitation functions, to confirm the existing trends and to give additional values on a large energy range. This work is in line with the new Coordinated Research Project (CRP) launched by the IAEA to expand the database of monitor reactions.

  17. Determination of the default curve for the unfolding procedure in the measurement of threshold neutron excitation functions

    Energy Technology Data Exchange (ETDEWEB)

    Jovancevic, Nikola; Daraban, Laura; Oberstedt, Stephan, E-mail: stephan.oberstedt@ec.europa.eu

    2014-03-01

    In this study we have improved the technique for measuring the neutron activation cross-section using wide energy neutron beams (NAXSUN). We propose a method for the determination of the default function for the unfolding procedure, which is an important and critical part for extracting reaction cross-sections from this type of measurements. The new method was tested on the measurement of the excitation function from the threshold energy up to 5.6 MeV for the {sup 113}In(n,n'){sup 113m}In and {sup 115}In(n,n'){sup 115m}In reactions. - Highlights: • Determination of default curve for unfolding procedure solely based on actual measurement. • No input from data libraries or model calculations necessary.

  18. Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

    DEFF Research Database (Denmark)

    Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa;

    2015-01-01

    equiensembles. It is shown that such a linear interpolation method (LIM) can be rationalized and that it effectively introduces weight dependence effects. As proof of principle, the LIM has been applied to He, Be, and H2 in both equilibrium and stretched geometries as well as the stretched HeH+ molecule. Very......Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use......, which complements the long-range wave-function-based ensemble energy contribution, should vary with the ensemble weights even when the density is held fixed. This weight dependence ensures that the range-separated ensemble energy varies linearly with the ensemble weights. When the (weight...

  19. Influence of RF excitation during pulsed laser deposition in oxygen atmosphere on the structural properties and luminescence of nanocrystalline ZnO:Al thin films

    International Nuclear Information System (INIS)

    Thin ZnO:Al layers were deposited by pulsed laser deposition in vacuum and in oxygen atmosphere at gas pressures between 10 and 70 Pa and by applying radio-frequency (RF) plasma. Grazing incidence small angle x-ray scattering and grazing incidence x-ray diffraction (GIXRD) data showed that an increase in the oxygen pressure leads to an increase in the roughness, a decrease in the sample density, and changes in the size distribution of nanovoids. The nanocrystal sizes estimated from GIXRD were around 20 nm, while the sizes of the nanovoids increased from 1 to 2 nm with the oxygen pressure. The RF plasma mainly influenced the nanostructural properties and point defects dynamics. The photoluminescence consisted of three contributions, ultraviolet (UV), blue emission due to Zn vacancies, and red emission, which are related to an excess of oxygen. The RF excitation lowered the defect level related to blue emission and narrowed the UV luminescence peak, which indicates an improvement of the structural ordering. The observed influence of the deposition conditions on the film properties is discussed as a consequence of two main effects: the variation of the energy transfer from the laser plume to the growing film and changes in the growth chemistry

  20. Influence of RF excitation during pulsed laser deposition in oxygen atmosphere on the structural properties and luminescence of nanocrystalline ZnO:Al thin films

    Energy Technology Data Exchange (ETDEWEB)

    Meljanac, Daniel, E-mail: dmeljan@irb.hr; Plodinec, Milivoj; Siketić, Zdravko; Gracin, Davor [Ruđer Bošković Institute, Bijenička 54, 10000 Zagreb (Croatia); Juraić, Krunoslav [Ruđer Bošković Institute, Bijenička 54, 10000 Zagreb, Croatia and Institute of Inorganic Chemistry, Graz University of Technology, Stremayrgasse 9/IV, 8010 Graz (Austria); Krstulović, Nikša; Salamon, Krešimir; Skenderović, Hrvoje; Kregar, Zlatko; Rakić, Iva Šrut [Institute of Physics, Bijenička 46, 10000 Zagreb (Croatia); Bernstorff, Sigrid [Elettra-Sincrotrone Trieste, SS 14, Km 163.5, I-34049 Basovizza (TS) (Italy)

    2016-03-15

    Thin ZnO:Al layers were deposited by pulsed laser deposition in vacuum and in oxygen atmosphere at gas pressures between 10 and 70 Pa and by applying radio-frequency (RF) plasma. Grazing incidence small angle x-ray scattering and grazing incidence x-ray diffraction (GIXRD) data showed that an increase in the oxygen pressure leads to an increase in the roughness, a decrease in the sample density, and changes in the size distribution of nanovoids. The nanocrystal sizes estimated from GIXRD were around 20 nm, while the sizes of the nanovoids increased from 1 to 2 nm with the oxygen pressure. The RF plasma mainly influenced the nanostructural properties and point defects dynamics. The photoluminescence consisted of three contributions, ultraviolet (UV), blue emission due to Zn vacancies, and red emission, which are related to an excess of oxygen. The RF excitation lowered the defect level related to blue emission and narrowed the UV luminescence peak, which indicates an improvement of the structural ordering. The observed influence of the deposition conditions on the film properties is discussed as a consequence of two main effects: the variation of the energy transfer from the laser plume to the growing film and changes in the growth chemistry.

  1. Does the regulation of local excitation-inhibition balance aid in recovery of functional connectivity? A computational account.

    Science.gov (United States)

    Vattikonda, Anirudh; Surampudi, Bapi Raju; Banerjee, Arpan; Deco, Gustavo; Roy, Dipanjan

    2016-08-01

    Computational modeling of the spontaneous dynamics over the whole brain provides critical insight into the spatiotemporal organization of brain dynamics at multiple resolutions and their alteration to changes in brain structure (e.g. in diseased states, aging, across individuals). Recent experimental evidence further suggests that the adverse effect of lesions is visible on spontaneous dynamics characterized by changes in resting state functional connectivity and its graph theoretical properties (e.g. modularity). These changes originate from altered neural dynamics in individual brain areas that are otherwise poised towards a homeostatic equilibrium to maintain a stable excitatory and inhibitory activity. In this work, we employ a homeostatic inhibitory mechanism, balancing excitation and inhibition in the local brain areas of the entire cortex under neurological impairments like lesions to understand global functional recovery (across brain networks and individuals). Previous computational and empirical studies have demonstrated that the resting state functional connectivity varies primarily due to the location and specific topological characteristics of the lesion. We show that local homeostatic balance provides a functional recovery by re-establishing excitation-inhibition balance in all areas that are affected by lesion. We systematically compare the extent of recovery in the primary hub areas (e.g. default mode network (DMN), medial temporal lobe, medial prefrontal cortex) as well as other sensory areas like primary motor area, supplementary motor area, fronto-parietal and temporo-parietal networks. Our findings suggest that stability and richness similar to the normal brain dynamics at rest are achievable by re-establishment of balance. PMID:27177761

  2. On the excited state wave functions of Dirac fermions in the random gauge potential

    Indian Academy of Sciences (India)

    H Milani Moghaddam

    2010-04-01

    In the last decade, it was shown that the Liouville field theory is an effective theory of Dirac fermions in the random gauge potential (FRGP). We show that the Dirac wave functions in FRGP can be written in terms of descendents of the Liouville vertex operator. In the quasiclassical approximation of the Liouville theory, our model predicts 22.2 that the localization length scales with the energy as $ ∼ E^{−b^{2}(1+b^{2})^{2}}$, where is the strength of the disorder. The self-duality of the theory under the transformation → 1/ is discussed. We also calculate the distribution functions of 0 = |0 ()|2, (i.e. (0); 0 () is the ground state wave function), which behaves as the log-normal distribution function. It is also shown that in small 0, (0) behaves as a chi-square distribution.

  3. A density functional theory study of arsenic immobilization by the Al(III)-modified zeolite clinoptilolite

    NARCIS (Netherlands)

    Awuah, Joel B.; Dzade, N.Y.; Tia, Richard; Adei, Evans; Kwakye-Awuah, Bright; Catlow, C. Richard A.; de Leeuw, Nora H.

    2016-01-01

    We present density functional theory calculations of the adsorption of arsenic acid (AsO(OH)3) and arsenous acid (As(OH)3) on the Al(III)-modified natural zeolite clinoptilolite under anhydrous and hydrated conditions. From our calculated adsorption energies, we show that adsorption of both arsenic

  4. Formative versus Reflective Measurement in Executive Functions: A Critique of Willoughby et al.

    Science.gov (United States)

    Peterson, Eric; Welsh, Marilyn C.

    2014-01-01

    Research into executive functioning (EF) has indeed grown exponentially across the past few decades, but as the Willoughby et al. critique makes clear, there remain fundamental questions to be resolved. The crux of their argument is built upon an examination of the confirmatory factor analysis (CFA) approach to understanding executive processes.…

  5. Enhancing phosphate adsorption by Mg/Al layered double hydroxide functionalized biochar with different Mg/Al ratios.

    Science.gov (United States)

    Li, Ronghua; Wang, Jim J; Zhou, Baoyue; Awasthi, Mukesh Kumar; Ali, Amjad; Zhang, Zengqiang; Gaston, Lewis A; Lahori, Altaf Hussain; Mahar, Amanullah

    2016-07-15

    Mg/Al ratio plays a significant role for anion adsorption by Mg/Al-layered double hydroxides (Mg/Al-LDHs) modified biochar. In this study, Mg/Al-LDHs biochar with different Mg/Al ratios (2, 3, 4) were prepared by co-precipitation for phosphate removal from aqueous solution. Factors on phosphate adsorption including Mg/Al ratio, pH, and the presence of other inorganic anions were investigated through batch experiments. Increasing Mg/Al ratio in the Mg/Al-LDHs biochar composites generally enhanced phosphate adsorption with Langmuir adsorption maximum calculated at 81.83mg phosphorous (P) per gram of 4:1Mg/Al-LDHs biochar at pH3.0. The adsorption process was best described by the pseudo-second-order kinetic model. Solution pH had greater effects on the phosphate adsorption by Mg/Al LDHs biochar composites with lower Mg/Al ratios. The presence of other inorganic anions decreased the phosphate adsorption efficiency in the order of F(-) > SO4(2-) > NO2(-) >Cl(-). Phosphate adsorption mechanism involves ion exchange, electrostatic attraction and surface inner-sphere complex formation. Overall, Mg/Al-LDHs biochar composites offer a potential alternative of carbon-based adsorbent for phosphate removal from aqueous solution. PMID:27058131

  6. Parallel transmit excitation at 1.5 T based on the minimization of a driving function for device heating

    International Nuclear Information System (INIS)

    Purpose: To provide a rapid method to reduce the radiofrequency (RF) E-field coupling and consequent heating in long conductors in an interventional MRI (iMRI) setup. Methods: A driving function for device heating (W) was defined as the integration of the E-field along the direction of the wire and calculated through a quasistatic approximation. Based on this function, the phases of four independently controlled transmit channels were dynamically changed in a 1.5 T MRI scanner. During the different excitation configurations, the RF induced heating in a nitinol wire immersed in a saline phantom was measured by fiber-optic temperature sensing. Additionally, a minimization of W as a function of phase and amplitude values of the different channels and constrained by the homogeneity of the RF excitation field (B1) over a region of interest was proposed and its results tested on the benchtop. To analyze the validity of the proposed method, using a model of the array and phantom setup tested in the scanner, RF fields and SAR maps were calculated through finite-difference time-domain (FDTD) simulations. In addition to phantom experiments, RF induced heating of an active guidewire inserted in a swine was also evaluated. Results: In the phantom experiment, heating at the tip of the device was reduced by 92% when replacing the body coil by an optimized parallel transmit excitation with same nominal flip angle. In the benchtop, up to 90% heating reduction was measured when implementing the constrained minimization algorithm with the additional degree of freedom given by independent amplitude control. The computation of the optimum phase and amplitude values was executed in just 12 s using a standard CPU. The results of the FDTD simulations showed similar trend of the local SAR at the tip of the wire and measured temperature as well as to a quadratic function of W, confirming the validity of the quasistatic approach for the presented problem at 64 MHz. Imaging and heating

  7. Can we Predict Quantum Yields Using Excited State Density Functional Theory for New Families of Fluorescent Dyes?

    Science.gov (United States)

    Kohn, Alexander W.; Lin, Zhou; Shepherd, James J.; Van Voorhis, Troy

    2016-06-01

    For a fluorescent dye, the quantum yield characterizes the efficiency of energy transfer from the absorbed light to the emitted fluorescence. In the screening among potential families of dyes, those with higher quantum yields are expected to have more advantages. From the perspective of theoreticians, an efficient prediction of the quantum yield using a universal excited state electronic structure theory is in demand but still challenging. The most representative examples for such excited state theory include time-dependent density functional theory (TDDFT) and restricted open-shell Kohn-Sham (ROKS). In the present study, we explore the possibility of predicting the quantum yields for conventional and new families of organic dyes using a combination of TDDFT and ROKS. We focus on radiative (kr) and nonradiative (knr) rates for the decay of the first singlet excited state (S_1) into the ground state (S_0) in accordance with Kasha's rule. M. Kasha, Discuss. Faraday Soc., 9, 14 (1950). For each dye compound, kr is calculated with the S_1-S_0 energy gap and transition dipole moment obtained using ROKS and TDDFT respectively at the relaxed S_1 geometry. Our predicted kr agrees well with the experimental value, so long as the order of energy levels is correctly predicted. Evaluation of knr is less straightforward as multiple processes are involved. Our study focuses on the S_1-T_1 intersystem crossing (ISC) and the S_1-S_0 internal conversion (IC): we investigate the properties that allow us to model the knr value using a Marcus-like expression, such as the Stokes shift, the reorganization energy, and the S_1-T_1 and S_1-S_0 energy gaps. Taking these factors into consideration, we compare our results with those obtained using the actual Marcus theory and provide explanation for discrepancy. T. Kowalczyk, T. Tsuchimochi, L. Top, P.-T. Chen, and T. Van Voorhis, J. Chem. Phys., 138, 164101 (2013). M. Kasha, Discuss. Faraday Soc., 9, 14 (1950).

  8. Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

    Energy Technology Data Exchange (ETDEWEB)

    Nakata, Hiroya, E-mail: nakata.h.ab@m.titech.ac.jp [Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501 (Japan); RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Fedorov, Dmitri G. [NRI, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Yokojima, Satoshi [RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Tokyo University of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachioji-shi, Tokyo 192-0392 (Japan); Kitaura, Kazuo [Graduate School of System Informatics, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe 657-8501 (Japan); Sakurai, Minoru [Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501 (Japan); Nakamura, Shinichiro [RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)

    2014-04-14

    We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.

  9. Malondialdehyde suppresses cerebral function by breaking homeostasis between excitation and inhibition in turtle Trachemys scripta.

    Directory of Open Access Journals (Sweden)

    Fangxu Li

    Full Text Available The levels of malondialdehyde (MDA are high in the brain during carbonyl stress, such as following daily activities and sleep deprivation. To examine our hypothesis that MDA is one of the major substances in the brain leading to fatigue, the influences of MDA on brain functions and neuronal encodings in red-eared turtle (Trachemys scripta were studied. The intrathecal injections of MDA brought about sleep-like EEG and fatigue-like behaviors in a dose-dependent manner. These changes were found associated with the deterioration of encoding action potentials in cortical neurons. In addition, MDA increased the ratio of γ-aminobutyric acid to glutamate in turtle's brain, as well as the sensitivity of GABAergic neurons to inputs compared to excitatory neurons. Therefore, MDA, as a metabolic product in the brain, may weaken cerebral function during carbonyl stress through breaking the homeostasis between excitatory and inhibitory neurons.

  10. Description of Excitations in Odd Non-magic Nuclei by the Green's Function Method

    OpenAIRE

    Avdeenkov, A.V.; Kamerdzhiev, S. P.

    2000-01-01

    General equations for one- particle Green function in non- magic nuclei have been derived where a pairing mechanism, which is analogous to the Bardeen- Cooper- Schrieffer one, has been singled out explicitely. A "refining" procedure for the phenomenological single- particle energies and pairing gaps is formulated to avoid double counting of the phonon mixing if the initial data of the problem are these phenomenological quantities. The general equations obtained have been written in the square...

  11. Taking account of vibrational states in the description of energy-level density and excitation functions of (n, 2n) reaction for spherical nuclei

    International Nuclear Information System (INIS)

    Basing on a phenomenological approach accounting for the shell structure, pair correlations and coherent excitations of vibrational type, the energy dependence is discussed of the coefficient of vibrational level density increase for spherical nuclei with A approximately equal to 60. The relationship found is satisfactorily describing the level density for a number of nuclei, the neutron spectra and excitation functions of the 56Fe(n, 2n)55Fe reaction

  12. Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations

    OpenAIRE

    Hellman, A.; Slabanja, M.

    2004-01-01

    Use of density-functional theory in a $\\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration self-consistent field method to obtain the same states. The overall good agreement between the calculated ground and excited potential-energy surfaces speaks promising for the computationally simple $\\Delta$self-consistent field method.

  13. Study on Excitation Function and Isospin Dependencies of Total Reaction Cross Section via the Boltzmann-Uehling-Uhlenbeck Model

    Institute of Scientific and Technical Information of China (English)

    CAI Xiang-Zhou; SHEN Wen-Qing; FENG Jun; FANG De-Qing; MA Yu-Gang; SU Qian-Min; ZHANG Hu-Yong; HU Peng-Yun

    2000-01-01

    The excitation function and isospin dependencies of σR have been investigated by using the Boltzmann-Uehling- Uhlenbeck (BUU) model with a square-type density distribution. When the width parameter of the square distribution is obtained by fitting σR at relativistic energies, the BUU-model can reproduce the experimental data at intermediate energies better than Glauber model. The systematical underestimation of σR at intermediate energy by Glauber model was removed out now by BUU calculation framework. It is also found that σR is sensitive to nuclear equation of state and σin- NN medium. The difference factor d defined in text is sensitive to the nuclear structure such as neutron halo and neutron skin, etc.

  14. Fission excitation function for 19F + 194,196,198Pt at near and above barrier energies

    Directory of Open Access Journals (Sweden)

    Singh Varinderjit

    2015-01-01

    Full Text Available Fission excitation functions for 19F + 194,196,198Pt reactions populating 213,215,217Fr compound nuclei are reported. Out of these three compound nuclei, 213Fr is a shell closed (N=126 compound nucleus and the other two are away from the shell closure. From a comparison of the experimental fission cross-sections with the statistical model predictions, it is observed that the fission cross-sections are underestimated by the statistical model predictions using shell corrected finite range rotating liquid drop model (FRLDM fission barriers. Further the FRLDM fission barriers are reduced to fit the fission cross-sections over the entire measured energy range.

  15. Excitation functions of reactions of production of radioisotopes 201Tl, 201Pb, 201Bi (experimental and theoretical data)

    International Nuclear Information System (INIS)

    The results of calculations of charged particle induced reactions for the production of neutron deficient radioisotopes 201Tl, 201Pb, 201Bi and concomitant ones are discussed. The excitation functions for reactions 202Hg(p,xn), 197Au(a,xn), 203,205Tl(p,xn), 203,205Tl(d,xn), 203,205Tl(p,pxn), 204Pb(p,xn), 204Pb(p,p3n), 206Pb(p,6n), 206Pb(p,p5n), 207Pb(p,7n), 207Pb(p,p6n), 208Pb(p,xn) and 208Pb(p,p7n) are calculated on the base of statistical model in energy range up to 80 MeV. For the most reactions producing 201Tl the data on the calculated and practical yields under optimum conditions are given and the main admixture levels are pointed out. 30 refs., 9 figs

  16. Investigation of incomplete fusion dynamics by measurement of excitation functions in the 20Ne + 59Co system

    International Nuclear Information System (INIS)

    In the present work, an attempt has been made to address some important aspects of CF and ICF dynamics for the system 20Ne + 59Co in the projectile energy range ≈ 62–150 MeV by using recoil catcher activation technique with the following off-line γ-ray spectroscopy. Excitation Functions (EFs) for the following reactions: 59Co(Ne, α p4n)70Ga, 59Co(Ne, 3αp3n) 63Zn, 59Co (Ne, 3αp4n) 62Zn and 59Co (Ne, 4α3n) 60Cu have been measured. No precursor decay contribution has been observed for these measured evaporation residues. The measured values of total fusion cross-sections of the above evaporation residues have been compared with the theoretical total complete fusion cross sections calculated by code PACE-2, which do not take into account ICF contribution

  17. Calculation of excitation functions of the 54,56,57,58Fe(, ) reaction from threshold to 30 MeV

    Indian Academy of Sciences (India)

    Damewan Suchiang; J Joseph Jeremiah; B M Jyrwa

    2014-10-01

    The cross-sections for the formation of 54,56,57,58Co in the 54,56,57,58Fe(, ) reaction from threshold to 30 MeV protons have been theoretically calculated using the TALYS-1.4 nuclear model code, whereby we have studied major nuclear reaction mechanisms, including direct, preequilibrium and compound nuclear reaction. Subsequently, the level density and shell damping parameters have been adjusted and at the same time, the odd–even effects are well comprehended. The excitation functions have been compared with experimental nuclear data. It is observed that the theoretical cross-sections match fairly well. Proton-induced reaction cross-sections provide clues to understand the nuclear structure and offers a good testing ground for ideas about nuclear forces. In addition, complete information in this field is very much required for application in accelerator-driven subcritical system.

  18. Comparative assessment of density functional methods for evaluating essential parameters to simulate SERS spectra within the excited state energy gradient approximation

    Science.gov (United States)

    Mohammadpour, Mozhdeh; Jamshidi, Zahra

    2016-05-01

    The prospect of challenges in reproducing and interpretation of resonance Raman properties of molecules interacting with metal clusters has prompted the present research initiative. Resonance Raman spectra based on the time-dependent gradient approximation are examined in the framework of density functional theory using different methods for representing the exchange-correlation functional. In this work the performance of different XC functionals in the prediction of ground state properties, excitation state energies, and gradients are compared and discussed. Resonance Raman properties based on time-dependent gradient approximation for the strongly low-lying charge transfer states are calculated and compared for different methods. We draw the following conclusions: (1) for calculating the binding energy and ground state geometry, dispersion-corrected functionals give the best performance in comparison to ab initio calculations, (2) GGA and meta GGA functionals give good accuracy in calculating vibrational frequencies, (3) excited state energies determined by hybrid and range-separated hybrid functionals are in good agreement with EOM-CCSD calculations, and (4) in calculating resonance Raman properties GGA functionals give good and reasonable performance in comparison to the experiment; however, calculating the excited state gradient by using the hybrid functional on the hessian of GGA improves the results of the hybrid functional significantly. Finally, we conclude that the agreement of charge-transfer surface enhanced resonance Raman spectra with experiment is improved significantly by using the excited state gradient approximation.

  19. Preparation of Al/Si functionally graded materials using ultrasonic separation method

    Directory of Open Access Journals (Sweden)

    Zhang Zhongtao

    2008-08-01

    Full Text Available Functionally graded materials (FGM have been widely used in many industries such as aerospace, energy and electronics. In this experimental study of fabricating FGM, an approach was developed to prepare Al/Si FGM using power ultrasonic separation method. Material sample with continuously changing composition and performance/properties was successfully produced. Results showed that the microstructure of the FGM sample transited, from its top to bottom, from the hypereutectic structure with a large quantity of primary Si gradually to the eutectic, and fi nally to the hypoeutectic with numerous primary Al dendrites. The distribution of primary Si and microhardness of the FGM sample also presented graded characteristics, resulting that the wear resistance of the FGM sample decreased from top to bottom. Preliminary discussion was made on the mechanism of the formation of Al/Si FGM.

  20. Investigations of the potential functions of weakly bound diatomic molecules and laser-assisted excitive Penning ionization

    Energy Technology Data Exchange (ETDEWEB)

    Goble, J.H. Jr.

    1982-05-01

    Three variations on the Dunham series expansion function of the potential of a diatomic molecule are compared. The differences among these expansions lie in the choice of the expansion variable, lambda. The functional form of these variables are lambda/sub s/ = l-r/sub e//r for the Simon-Parr-Finlan version, lambda/sub T/ - 1-(r/sub e//r)/sup p/ for that of Thakkar, and lambda/sub H/ = 1-exp(-rho(r/r/sub e/-1) for that of Huffaker. A wide selection of molecular systems are examined. It is found that, for potentials in excess of thirty kcal/mole, the Huffaker expansion provides the best description of the three, extrapolating at large internuclear separation to a value within 10% of the true dissociation energy. For potentials that result from the interaction of excited states, all series expansions show poor behavior away from the equilibrium internuclear separation of the molecule. The series representation of the potentials of weakly bound molecules are examined in more detail. The ground states of BeAr/sup +/, HeNe/sup +/, NaAr, and Ar/sub 2/ and the excited states of HeNe+, NaNe, and NaAr are best described by the Thakkar expansion. Finally, the observation of laser-assisted excitive Penning ionization in a flowing afterglow is reported. The reaction Ar(/sup 3/P/sub 2/) + Ca + h nu ..-->.. Ar + Ca/sup +/(5p /sup 2/P/sub J/) + e/sup -/ occurs when the photon energy, h nu, is approximately equal to the energy difference between the metastable argon and one of the fine structure levels of the ion's doublet. By monitoring the cascade fluorescence of the above reaction and comparing it to the flourescence from the field-free process Ar(/sup 3/P/sub 2/) + Ca ..-->.. Ar + Ca/sup +/(4p /sup 2/P/sub J/) + e/sup -/ a surprisingly large cross section of 6.7 x 10/sup 3/ A/sup 2/ is estimated.

  1. Energy displacement function as a signature for octupole deformation in excited states

    CERN Document Server

    Raduta, A A; Ursu, I I

    2003-01-01

    Energies for three positive and three negative parity bands predicted by the extended coherent states model (ECSM) in sup 2 sup 2 sup 6 Ra are calculated and used to point out new signatures for octupole deformation in ground as well as in beta and gamma bands. A beat pattern is found by using a new displacement energy function which is more appropriate for a spectrum which exhibits large deviation from a linear J(J+1) dependence. The stability against octupole deformation is revisited from a new point of view. (authors)

  2. Optical properties of Al nanostructures from time dependent density functional theory

    KAUST Repository

    Mokkath, Junais Habeeb

    2016-04-05

    The optical properties of Al nanostructures are investigated by means of time dependent density functional theory, considering chains of varying length and ladders/stripes of varying aspect ratio. The absorption spectra show redshifting for increasing length and aspect ratio. For the chains the absorption is dominated by HOMO → LUMO transitions, whereas ladders and stripes reveal more complex spectra of plasmonic nature above a specific aspect ratio.

  3. Preparation of Al/Si functionally graded materials using ultrasonic separation method

    OpenAIRE

    Zhang Zhongtao; Li Tingju; Yue Hongyun

    2008-01-01

    Functionally graded materials (FGM) have been widely used in many industries such as aerospace, energy and electronics. In this experimental study of fabricating FGM, an approach was developed to prepare Al/Si FGM using power ultrasonic separation method. Material sample with continuously changing composition and performance/properties was successfully produced. Results showed that the microstructure of the FGM sample transited, from its top to bottom, from the hypereutectic structure with a ...

  4. Assessment of the Global and Regional Land Hydrosphere and Its Impact on the Balance of the Geophysical Excitation Function of Polar Motion

    Directory of Open Access Journals (Sweden)

    Wińska Małgorzata

    2016-02-01

    Full Text Available The impact of continental hydrological loading from land water, snow and ice on polar motion excitation, calculated as hydrological angular momentum (HAM, is difficult to estimate, and not as much is known about it as about atmospheric angular momentum (AAM and oceanic angular momentum (OAM. In this paper, regional hydrological excitations to polar motion are investigated using monthly terrestrial water storage data derived from the Gravity Recovery and Climate Experiment (GRACE mission and from the five models of land hydrology. The results show that the areas where the variance shows large variability are similar for the different models of land hydrology and for the GRACE data. Areas which have a small amplitude on the maps make an important contribution to the global hydrological excitation function of polar motion. The comparison of geodetic residuals and global hydrological excitation functions of polar motion shows that none of the hydrological excitation has enough energy to significantly improve the agreement between the observed geodetic excitation and geophysical ones.

  5. Assessment of the Global and Regional Land Hydrosphere and Its Impact on the Balance of the Geophysical Excitation Function of Polar Motion

    Science.gov (United States)

    Wińska, Małgorzata; Nastula, Jolanta; Kołaczek, Barbara

    2016-02-01

    The impact of continental hydrological loading from land water, snow and ice on polar motion excitation, calculated as hydrological angular momentum (HAM), is difficult to estimate, and not as much is known about it as about atmospheric angular momentum (AAM) and oceanic angular momentum (OAM). In this paper, regional hydrological excitations to polar motion are investigated using monthly terrestrial water storage data derived from the Gravity Recovery and Climate Experiment (GRACE) mission and from the five models of land hydrology. The results show that the areas where the variance shows large variability are similar for the different models of land hydrology and for the GRACE data. Areas which have a small amplitude on the maps make an important contribution to the global hydrological excitation function of polar motion. The comparison of geodetic residuals and global hydrological excitation functions of polar motion shows that none of the hydrological excitation has enough energy to significantly improve the agreement between the observed geodetic excitation and geophysical ones.

  6. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self- consistent field wave functions

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, Hans Jørgen Aagaard; Knecht, Stefan;

    2013-01-01

    Charge transfer excitations can be described within Time-Dependent Density Functional Theory (TD-DFT), not only by means of the Coulomb Attenuated Method (CAM) but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous formulat......, and excitation energies are obtained with accuracy comparable to CASPT2, although using a much smaller active space....

  7. Functions of FUS/TLS From DNA Repair to Stress Response: Implications for ALS

    Directory of Open Access Journals (Sweden)

    Reddy Ranjith Kumar Sama

    2014-08-01

    Full Text Available Fused in sarcoma/translocated in liposarcoma (FUS/TLS or FUS is a multifunctional DNA-/RNA-binding protein that is involved in a variety of cellular functions including transcription, protein translation, RNA splicing, and transport. FUS was initially identified as a fusion oncoprotein, and thus, the early literature focused on the role of FUS in cancer. With the recent discoveries revealing the role of FUS in neurodegenerative diseases, namely amyotrophic lateral sclerosis and frontotemporal lobar degeneration, there has been a renewed interest in elucidating the normal functions of FUS. It is not clear which, if any, endogenous functions of FUS are involved in disease pathogenesis. Here, we review what is currently known regarding the normal functions of FUS with an emphasis on DNA damage repair, RNA processing, and cellular stress response. Further, we discuss how ALS-causing mutations can potentially alter the role of FUS in these pathways, thereby contributing to disease pathogenesis.

  8. Is the existence of a softest point in the directed flow excitation function an unambiguous signal for the creation of a quark-gluon plasma?

    OpenAIRE

    Bleicher, Marcus; Aichelin, Jörg

    2002-01-01

    The excitation function of the in-plane directed flow of nucleons is studied within a non-equilibrium transport approach. It is demonstrated that a local minimum in the excitation function of the directed flow develops, which is not related to a transition into a quark-gluon plasma (QGP) phase. It is a consequence of the dynamical softening of the underlying equation of state, due to the onset of resonance matter and particle production. Thus, the interpretation of this minimum as a 'smoking ...

  9. Formation of Feshbach resonances associated with doubly excited He states in slow collisions of He[sup ++] ions with low work function surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Brenten, H.; Mueller, H.; Kempter, V. (Physikalisches Institut der Technischen Universitaet Clausthal, W-3392 Clausthal-Zellerfeld (Germany))

    1993-01-04

    We report electron energy spectra from He[sup ++] (100 eV) ions colliding under grazing incidence with partially cesiated W(110). We propose that at low surface work functions ([le]2 eV) the formation of Feshbach resonances associated with the doubly excited He states of the configuration (2[ital l]2[ital l][prime]) occurs. This is concluded from the variation of the relative population of the doubly excited He states with the surface work function. Furthermore, a peak can be identified in the spectra which appears to be due to the decay of the Feshbach resonances by one-electron emission.

  10. Is the existence of a softest point in the directed flow excitation function an unambiguous signal for the creation of a quark-gluon plasma?

    CERN Document Server

    Bleicher, M; Bleicher, Marcus

    2005-01-01

    The excitation function of the in-plane directed flow of nucleons is studied within a non-equilibrium transport approach. It is demonstrated that a local minimum in the excitation function of the directed flow develops, which is not related to a transition into a quark-gluon plasma (QGP) phase. It is a consequence of the dynamical softening of the underlying equation of state, due to the onset of resonance matter and particle production. Thus, the interpretation of this minimum as a 'smoking gun' signature for the creation of a QGP is premature.

  11. Effect of nuclear level density on the calculation of excitation function for production of cesium, xenon, iodine, thallium, lead and bismuth radionuclides

    International Nuclear Information System (INIS)

    Excitation functions for the production of radionuclides Cs, Xe, I, Pb, Tl, Bi and some others for charged particle energies ranging from 5-100 MeV have been calculated. The well known experimental results have been compared to excitation functions calculated by two versions of the most widely used computer code ALICE. The generalized superfluid model of nuclei was used for level density description. The results of calculation for the ALICE-87 and ALICE-92 codes are discussed. Modified ALICE-92 code takes into account γ-ray competition, as well as cluster's preequilibrium emission. 43 refs.; 29 figs.; 3 tabs

  12. Calculation of excitation functions of proton, alpha and deuteron induced reactions for production of medical radioisotopes {sup 122–125}I

    Energy Technology Data Exchange (ETDEWEB)

    Artun, Ozan, E-mail: ozanartun@yahoo.com; Aytekin, Hüseyin, E-mail: huseyinaytekin@gmail.com

    2015-02-15

    In this work, the excitation functions for production of medical radioisotopes {sup 122–125}I with proton, alpha, and deuteron induced reactions were calculated by two different level density models. For the nuclear model calculations, the Talys 1.6 code were used, which is the latest version of Talys code series. Calculations of excitation functions for production of the {sup 122–125}I isotopes were carried out by using the generalized superfluid model (GSM) and Fermi-gas model (FGM). The results have shown that generalized superfluid model is more successful than Fermi-gas model in explaining the experimental results.

  13. Catalytic characterization of bi-functional catalysts derived from Pd–Mg–Al layered double hydroxides

    Indian Academy of Sciences (India)

    N N Das; S C Srivastava

    2002-08-01

    Hydrotalcite like precursors containing PdII–MgII–AlIII with varying molar ratios, (Pd + Mg)/Al ≈ 3 and Mg/Pd ≈ 750 to 35, were prepared by coprecipitation of metal nitrates at constant pH. Characterization of samples as synthesized and their calcined products by elemental analyses, powder XRD, TG–DTA, FT–IR spectroscopy, TPR and N2 physisorption indicated a well crystalline hydrotalcite like structure with incorporation of Pd2+ in the brucite layers. Thermal decomposition of hydrotalcite precursors at intermediate temperatures led to amorphous mixed oxides, Pd/MgAl(O), which on reduction yielded bi-functional catalyst, Pd°/MgAl(O). The resultant catalysts with acid, base and hydrogenating sites, were highly active and selective for one-step synthesis of methyl isobutyl ketone (MIBK) from acetone and hydrogen. The results showed an optimal balance between acid-base and metallic sites were required to increase the selectivity of MIBK and stability of the catalysts.

  14. C-E Translation of Internet Neologisms from the Perspective of Function-al Equivalence

    Institute of Scientific and Technical Information of China (English)

    张利梅

    2015-01-01

    With the rapid development of China's economy and society,neologisms are involved in every field and continue to boom.However,Internet neologisms have an important influence on our mind and language form and update the way of information transmission and communication as well.It rapidly steps into people's life with different style and reflect social phenomenon and special cultural connotation with its unique charm.It is necessary to be aware of Internet neologisms translation when applying them into the language system.To those foreign readers who differ from Chinese mind and culture,inappropriate translation could result in misunderstanding and further cause communication failure.Hence,English translation for Internet neologisms should be placed considerable value.This paper will employ Eugene A.Nida's functional equivalence to probe into translation methods of In-ternet neologisms in order to find out appropriate translation.

  15. Al-doped ZnO Nanostructured Thin Films: Density Functional Theory and Experiment

    Science.gov (United States)

    Sarma, J. V. N.; Rahman, A.; Jayaganthan, R.; Chowdhury, Rajib; Haranath, D.

    2015-06-01

    Nanostructured Al-doped ZnO (AZO) films are deposited on glass substrates by electroless deposition technique in the present work. AZO films with Al concentration from 1 at.% to 5 at.% are investigated for their structural and morphological properties by X-ray diffraction (XRD), and atomic force microscopy (AFM). An excellent homogeneity is achieved with average crystallite sizes of below 32 nm and a nearly constant root mean square (RMS) surface roughness between 1 nm and 3 nm, for various Al doping concentrations. These smooth and uniform films are characterized for their optical and photoluminescence (PL) properties. A higher value of average transparency between 79% and 92% in the wavelength range of 300-800 nm is achieved, and the PL intensity is found to be a strong function of doping. Density functional theory (DFT) calculations agree with the measured transmittance values, in addition to their predicted electronic structure. Moreover, time-resolved PL measurements indicate that the luminescence decay time decreases with increased doping concentration.

  16. Growth and characterization of Al2O3 films on fluorine functionalized epitaxial graphene

    Science.gov (United States)

    Robinson, Zachary R.; Jernigan, Glenn G.; Wheeler, Virginia D.; Hernández, Sandra C.; Eddy, Charles R.; Mowll, Tyler R.; Ong, Eng Wen; Ventrice, Carl A.; Geisler, Heike; Pletikosic, Ivo; Yang, Hongbo; Valla, Tonica

    2016-08-01

    Intelligent engineering of graphene-based electronic devices on SiC(0001) requires a better understanding of processes used to deposit gate-dielectric materials on graphene. Recently, Al2O3 dielectrics have been shown to form conformal, pinhole-free thin films by functionalizing the top surface of the graphene with fluorine prior to atomic layer deposition (ALD) of the Al2O3 using a trimethylaluminum (TMA) precursor. In this work, the functionalization and ALD-precursor adsorption processes have been studied with angle-resolved photoelectron spectroscopy, low energy electron diffraction, and X-ray photoelectron spectroscopy. It has been found that the functionalization process has a negligible effect on the electronic structure of the graphene, and that it results in a twofold increase in the adsorption of the ALD-precursor. In situ TMA-dosing and XPS studies were also performed on three different Si(100) substrates that were terminated with H, OH, or dangling Si-bonds. This dosing experiment revealed that OH is required for TMA adsorption. Based on those data along with supportive in situ measurements that showed F-functionalization increases the amount of oxygen (in the form of adsorbed H2O) on the surface of the graphene, a model for TMA-adsorption on graphene is proposed that is based on a reaction of a TMA molecule with OH.

  17. Density Functional Theory Studies of Precipitate Interfaces in Aluminium Alloys, with Focus on Theta'-Al2Cu

    OpenAIRE

    Østli, Philip

    2016-01-01

    The atomic structure of bulk crystal of aluminium and the precipitate phase $\\theta^\\prime$ connected to age-hardening of Al-Cu alloys have been studied using Density Functional Theory (DFT). The lattice constant of $\\theta^\\prime$ at \\SI{0}{\\kelvin} having a coherent interface with the aluminium is found, for thicknesses up to six unit cells. Five different interface-configurations have been studied in four alloys: Al-Cu, Al-Cu-Ag, Al-Cu-Li and Al-Cu-Mg-Si. The interface stucture of these is...

  18. Preparation of Al/Si functionally graded materials using ultrasonic separation method

    Institute of Scientific and Technical Information of China (English)

    Zhang Zhongtao; LI Tingju; Yue Hongyun; Zhang Jian; Li Jie

    2008-01-01

    Functionally graded materials (FGM) have been widely used in many industries such as aerospace, energy and electronics. In this experimental study of fabricating FGM, an approach was developed to prepare Al/Si FGM using power ultrasonic separation method. Material sample with continuously changing composition and performance/properties was successfully produced. Results showed that the microstructure of the FGM sample transited, from its top to bottom, from the hypereutectic structure with a large quantity of primary Si gradually to the eutectic, and finally to the hypoeutectic with numerous primary AI dendrites. The distribution of primary Si and microhardness of the FGM sample also presented graded characteristics, resulting that the wear resistance of the FGM sample decreased from top to bottom. Preliminary discussion was made on the mechanism of the formation of Al/Si FGM.

  19. Optical and magnetic excitations of metal-encapsulating Si cages: A systematic study by time-dependent density functional theory

    CERN Document Server

    Oliveira, Micael J T; Sousa, José R F; Nogueira, Fernando; Gueorguiev, Gueorgui K

    2013-01-01

    Systematic study of the optical and magnetic excitations of twelve MSi$_{12}$ and four MSi$_{10}$ transition metal encapsulating Si cages has been carried out by employing real time time-dependent density functional theory. Criteria for the choice of transition metals (M) are clusters' stability, synthesizability, and diversity. It was found that both the optical absorption and the spin-susceptibility spectra are mainly determined by, in decreasing order of importance: 1) the cage shape, 2) the group in the Periodic Table M belongs to, and 3) the period of M in the Periodic Table. Cages with similar structures and metal species that are close to each other in the Periodic Table possess spectra sharing many similarities, e. g., the optical absorption spectra of the MSi$_{12}$ (M = V, Nb, Ta, Cr, Mo, and W), which are highly symmetric and belong to groups 4 and 5 of the Periodic Table, all share a very distinctive peak at around 4 eV. In all cases, although some of the observed transitions are located at the Si...

  20. Excitation functions of the proton induced nuclear reactions on {sup nat}Zn up to 40 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Uddin, M.S. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of); Institute of Nuclear Science and Technology, Atomic Energy Research Establishment, Savar, GPO Box No. 3787, Dhaka-1000 (Bangladesh); Khandaker, M.U. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of); Kim, K.S. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of); Lee, Y.S. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of); Kim, G.N. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of)]. E-mail: gnkim@knu.ac.kr

    2007-05-15

    We measured the excitation functions of the {sup nat}Zn(p,xn){sup 66,67}Ga, {sup nat}Zn(p,pxn){sup 62,65,69m}Zn, and {sup nat}Zn(p,{alpha}xn){sup 61}Cu nuclear processes up to 40 MeV by using a stacked-foil activation technique at the MC50 cyclotron of the Korea Institute of Radiological and Medical Sciences. The results were compared with the earlier reported experimental data and theoretical calculations based on the ALICE-IPPE code. We have given new data points for the formation of the above radionuclides. The present values are in good agreement with some well-measured literature values. Integral yields were also deduced from the measured cross-sections. The reported direct measured thick target yields for the formation of the {sup 66}Ga and {sup 67}Ga radionuclides at 22 MeV support our deduced yields. The optimum formation of the {sup 66}Ga and {sup 61}Cu radionuclides with minimum impurities can be obtained at 8-15 MeV and 10-20 MeV energy range, respectively. The yields and decay characteristics of the nuclide {sup 65}Zn are suitable for thin layer activation analysis.

  1. Excitation functions of (d,x) nuclear reactions on natural titanium up to 24 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Khandaker, Mayeen Uddin, E-mail: mu_khandaker@yahoo.com [Department of Physics, University of Malaya, 50603 Kuala Lumpur (Malaysia); Haba, Hiromitsu; Kanaya, Jumpei [Nishina Center for Accelerator-based Science, RIKEN, Wako, Saitama 351-0198 (Japan); Otuka, Naohiko [Nuclear Data Section, Division of Physical and Chemical Sciences, Department of Nuclear Sciences and Applications, International Atomic Energy Agency, A-1400 Vienna (Austria)

    2013-02-01

    Excitation functions of the {sup nat}Ti(d,x){sup 48}V and {sup nat}Ti(d,x){sup 43,44m,44g,46,47,48}Sc nuclear reactions were measured up to a 24-MeV deuteron energy by using a stacked-foil activation technique combined with γ-ray spectrometry with a high-purity germanium detector at the AVF cyclotron of the RIKEN RI Beam Factory, Wako, Japan. An overall good agreement is found between the measured cross-sections and the literature ones, whereas partial agreements are obtained for the theoretical calculations based on the TALYS code. Physical thick target yields, i.e., induced radioactivities per unit fluence of the 24-MeV deuteron were also deduced, and they were compared with the directly measured ones in the literature. The present results will have an important role in enrichment of the literature database of the deuteron-induced reactions on natural titanium leading to various applications.

  2. Assessment of Charge-Transfer Excitations in Organic Dyes obtained from TD-srDFT Based on Long-Range MP2 and MCSCF Wave Functions

    CERN Document Server

    Hedegård, Erik D; Knecht, Stefan; Fromager, Emmanuel; Jensen, Hans Jørgen Aa

    2013-01-01

    Charge transfer excitations can be described within TD-DFT, not only by means of long-range corrected exchange functionals but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous formulation of multi-determinantal TD-DFT schemes where excitation classes, which are absent in conventional TD-DFT spectra (like for example double excitations), can be addressed. This paper investigates the combination of both the long-range MCSCF and SOPPA ans\\"atze with a short-range DFT (srDFT) description. We find that the combinations of SOPPA or MCSCF with TD-DFT yield better results than could be expected from the pure wave function schemes. For the Time-Dependent MCSCF short-range DFT ansatz (TD-MC-srDFT) excitation energies calculated over a larger benchmark set of molecules with predominantly single reference character yield good agreement with their reference values, and are in general comparable to the long-range corrected functional CAM-B3LYP. The...

  3. Plane wave density functional molecular dynamics study of exothermic reactions of Al/CuO thermites

    Science.gov (United States)

    Oloriegbe, Suleiman; Sewell, Thomas; Chen, Zhen; Jiang, Shan; Gan, Yong

    2014-03-01

    Exothermic reactions between nanosize aluminum (Al) and copper oxide (CuO) structures are of current interest because of their high reaction enthalpy and energy density which exceed those of traditional monomolecular energetic compounds such as TNT, RDX, and HMX. In this work, molecular dynamics simulations with forces obtained from plane wave density functional theory are used to investigate the atomic-scale and electronic processes that occur during the fast thermite reactions between Al and CuO nanostructures under adiabatic conditions. Aluminum surfaces in contact with O-exposed and Cu-exposed CuO surfaces are studied. Starting from initial temperature T = 800 K, we have observed: faster chemical reaction at the oxygen-rich interface during the initial 0.5 ps, linear temperature rise, and fast oxygen diffusion into the Al region with the rate 1.87 X 10-3 cm2/s. The density-derived electrostatic and chemical method is used to evaluate the net atomic charges and charge transfer during the important redox processes. High charge density around the oxygen-exposed interface may be responsible for the faster initial reactions at that interface. The overall reaction rate, determined using the time evolution of Cu-O charge orbital overlap population, is approximately first order.

  4. Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function

    CERN Document Server

    Tucholska, Aleksandra; Moszynski, Robert

    2016-01-01

    We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quant. Chem. 48, 161 (1993)]. The working expressions of the new method solely employ the coupled cluster amplitudes. In the approximation adopted in the present paper the cluster expansion is limited to single, double, and linear triple excitations. The computed dipole transition probabilities for the singlet-singlet and triplet-triplet transitions in alkali earth atoms agree well with the available theoretical and experimental data. In contrast to the existing coupled cluster response theory, the matrix elements obtained by using our approach satisfy the Hermitian symmetry even if the excitations in the cluster operator are truncated. As a part of the numerical evidence for the new method, we report calculations of the transition moments between the excited triplet states which have not yet...

  5. Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory

    Science.gov (United States)

    Zhuang, Houlong; Chen, Mohan; Carter, Emily A.

    2016-06-01

    Magnesium-aluminum (Mg-Al) alloys are important metal alloys with a wide range of engineering applications. We investigate the elastic and thermodynamic properties of Mg, Al, and four stoichiometric Mg-Al compounds including Mg17Al12 , Mg13Al14 , and Mg23Al30 , and MgAl2 with orbital-free density-functional theory (OFDFT). We first calculate the lattice constants, zero-temperature formation energy, and independent elastic constants of these six materials and compare the results to those computed via Kohn-Sham DFT (KSDFT) benchmarks. We obtain excellent agreement between these two methods. Our calculated elastic constants of hexagonal close-packed Mg and face-centered-cubic Al are also consistent with available experimental data. We next compute their phonon spectra using the force constants extracted from the very fast OFDFT calculations, because such calculations are computationally challenging using KSDFT. This is especially the case for the Mg23Al30 compound, whose 3 ×3 ×3 supercell consists of 1431 atoms. We finally employ the quasiharmonic approximation to investigate temperature-dependent thermodynamic properties, including formation energies, heat capacities, and thermal expansion of the four Mg-Al intermetallic compounds. The calculated heat capacity and thermal expansion of both Mg and Al agree well with experimental data. We additionally find that Mg13Al14 and MgAl2 are both unstable, consistent with their absence from the equilibrium Mg-Al phase diagram. Our work demonstrates that OFDFT is an efficient and accurate quantum-mechanical computational tool for predicting elastic and thermodynamic properties of complicated Mg-Al alloys and also should be applicable to many other engineering alloys.

  6. Erroneous Wave Functions of Ciuchi et al for Collective Modes in Neutron Production on Metallic Hydride Cathodes

    CERN Document Server

    Widom, A; Larsen, L

    2012-01-01

    There is a recent comment (Ciuchi et al., 2012) concerning the theory of collective many body effects on the neutron production rates in a chemical battery cathode. Ciuchi et al employ an inverse beta decay expression that contains a two body amplitude. Only one electron and one proton may exist in the Ciuchi et al model initial state wave function. A flaw in their reasoning is that one cannot in reality describe collective many body correlations with only a two particle wave function. One needs very many particles to describe collective effects. In the model wave functions of Ciuchi et al there are no metallic hydrides, there are no cathodes and there are no chemical batteries. Employing a wave function with only one electron and one proton is inadequate for describing collective metallic hydride surface quantum plasma physics in cathodes accurately.

  7. Role of resonance-enhanced multiphoton excitation in high-harmonic generation of N2: A time-dependent density-functional-theory study

    Science.gov (United States)

    Chu, Xi; Groenenboom, Gerrit C.

    2013-01-01

    A minimum at ˜39 eV is observed in the high-harmonic-generation spectra of N2 for several laser intensities and frequencies. This minimum appears to be invariant for different molecular orientations. We reproduce this minimum for a set of laser parameters and orientations in time-dependent density-functional-theory calculations, which also render orientation-dependent maxima at 23-26 eV. Photon energies of these maxima overlap with ionization potentials of excited states observed in photoelectron spectra. Time profile analysis shows that these maxima are caused by resonance-enhanced multiphoton excitation. We propose a four-step mechanism, in which an additional excitation step is added to the well-accepted three-step model. Excitation to a linear combination of Rydberg states c4'1Σu+ and c31Πu gives rise to an orientation-invariant minimum analogous to the “Cooper minimum” in argon. When the molecular axis is parallel to the polarization direction of the field, a radial node goes through the atomic centers, and hence the Cooper-like minimum coincides with the minimum predicted by a modified two-center interference model that considers the de-excitation of the ion and symmetry of the Rydberg orbital.

  8. Optical excitation function of H(1s-2p) produced by electron impact from threshold to 1.8 keV

    International Nuclear Information System (INIS)

    The optical excitation function of prompt Lyman-α radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet monochromator system was used to measure the emitted Lyman-α radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Our data are significantly different from the earlier experimental results and which are limited to energies below 200 eV. Statistical and known systematic uncertainties in our data range from ±4% near threshold to ±2% at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close-coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10% level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7% of the CCC calculations over the 14 eV endash 1.8 keV range. The present CCC calculations converge on the Bethe-Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3% is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV endash 1.8 keV energy range. (Abstract Truncated)

  9. Dielectric function and electro-optical properties of (Al,Ga)N/GaN-heterostructures; Dielektrische Funktion und elektrooptische Eigenschaften von (Al,Ga)N/GaN-Heterostrukturen

    Energy Technology Data Exchange (ETDEWEB)

    Buchheim, Carsten

    2010-04-23

    In this work extensive investigations on nitride semiconductors by optical spectroscopy are presented. The ordinary and the extraordinary component of the dielectric function of GaN in the spectral range from 1.2 to 9.8 eV is shown for the first time. It is demonstrated, that the transparent spectral range is clearly influenced by higher energetic critical points of the band structure. The optical selection rules for GaN and AlN are verified considering the actual strain state. The change of the valence band ordering of AlN in comparison to GaN is proven and the crystal field splitting is estimated for AlN. The ordinary dielectric function of AlGaN is determined for different Al contents. The data are used for developing an analytical model, which includes excitonic effects and bowings. It allows the calculation of the dielectric function for arbitrary alloy compositions. (GaN/)AlGaN/GaN heterostructures are investigated by spectroscopic ellipsometry as well as by photoreflectance and electroreflectance. The optical data yields the electric field strengths of the individual layers to determine the density of the two-dimensional carrier gases at the heterointerfaces with high accuracy. The surface potential is calculated from the combination of experiments and Schroedinger-Poisson calculations. Its dependency on the Al content is quantified. For the special case of thick cap layers the coexistence of electron and hole gases in one sample is experimentally proven for the first time. Several interband transitions between quantized states in AlN/GaN superlattices are observed by electroreflectance. The comparison to quantum mechanical calculations demonstrates the influence of strain and electrical fields (quantum confined Stark effect). For both the ratio of the thicknesses of quantum wells and barriers is crucial. From the dielectric function of the superlattices it becomes obvious, that quantum size effects are not only important for the vicinity of the bandgap, but

  10. Investigation of Preheat Temprature Effect on the Sturcture of Functionally Graded Ni3Al/NiAl/NiTi Intermetallic Compound

    Directory of Open Access Journals (Sweden)

    Musa Kılıç

    2015-12-01

    Full Text Available In this study, a functional graded material (FGM consisted of NiTi NiAl and Ni3Al were manufactured by self-propagating high-temperature synthesis (SHS technique. These three different compound powders were mixed in a rotating container after accurately weighed and cold compacted under 200 MPa pressure. These pressed samples were produced for 200, 300 and 400 ° C preheating temperature by igniting with high voltage under argon gas atmosphere. The microstructures of these functional graded materials were examined by microscopy, Scanning Electron Microscopy (SEM and X-Ray Diffraction (XRD. Consequently, functional graded material successful generated by SHS in every three preheating temperature and the metallic desired compounds were obtained but, it was seen that apart from the main phases in the intersection there are other phases with more melting and gaps.

  11. Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states

    CERN Document Server

    Rüger, Robert; Heine, Thomas; Visscher, Lucas

    2016-01-01

    We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive time-dependent density functional theory (TD-DFT) calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

  12. Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

    CERN Document Server

    Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y

    2011-01-01

    Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...

  13. Impact of regional left ventricular function on outcome for patients with AL amyloidosis.

    Directory of Open Access Journals (Sweden)

    Dan Liu

    Full Text Available OBJECTIVES: The aim of this study was to explore the left ventricular (LV deformation changes and the potential impact of deformation on outcome in patients with proven light-chain (AL amyloidosis and LV hypertrophy. BACKGROUND: Cardiac involvement in AL amyloidosis patients is associated with poor outcome. Detecting regional cardiac function by advanced non-invasive techniques might be favorable for predicting outcome. METHODS: LV longitudinal, circumferential and radial peak systolic strains (Ssys were assessed by speckle tracking imaging (STI in 44 biopsy-proven systemic AL amyloidosis patients with LV hypertrophy (CA and in 30 normal controls. Patients were divided into compensated (n = 18 and decompensated (n = 26 group based on clinical assessment and followed-up for a median period of 345 days. RESULTS: Ejection fraction (EF was preserved while longitudinal Ssys (LSsys was significantly reduced in both compensated and decompensated groups. Survival was significantly reduced in decompensated group (35% vs. compensated 78%, P = 0.001. LSsys were similar in apical segments and significantly reduced in basal segments between two patient groups. LSsys at mid-segments were significantly reduced in all LV walls of decompensated group. Patients were further divided into 4 subgroups according to the presence or absence of reduced LSsys in no (normal, only basal (mild, basal and mid (intermediate and all segments of the septum (severe. This staging revealed continuously worse prognosis in proportion to increasing number of segments with reduced LSsys (mortality: normal 14%, mild 27%, intermediate 67%, and severe 64%. Mid-septum LSsys<11% suggested a 4.8-fold mortality risk than mid-septum LSsys≥11%. Multivariate regression analysis showed NYHA class and mid-septum LSsys were independent predictors for survival. CONCLUSIONS: Reduced deformation at mid-septum is associated with worse prognosis in systemic amyloidosis patients with LV

  14. Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

    KAUST Repository

    Pandey, Laxman

    2012-01-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated. © 2012 the Owner Societies.

  15. Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals.

    Science.gov (United States)

    Pandey, Laxman; Doiron, Curtis; Sears, John S; Brédas, Jean-Luc

    2012-11-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated.

  16. Effect of Excess Target Nucleons on The Main Features of Excitation Functions For Some Proton Induced Reactions Depending on Alice-IPPE Calculations

    International Nuclear Information System (INIS)

    Proton induced nuclear reactions at low proton energies are commonly used for production of radioactive isotopes which are important for many different applications. The production yield depends on excitation function features for the used nuclear reaction. In this work the excitation functions for more than 80 protons induced nuclear reactions were constructed using the ALICE-IPPE code which depends on the pre equilibrium model. Four groups of different isotopes were chosen to study the effect of the excess target neutrons on the threshold energy (Ethr), maximum reaction cross section (σmax) and the energy at maximum cross section (Emax). The selected groups were the natural isotopes of Ti, Cr, Fe and Ni. For the study of the effect of excess target protons on the same previous parameters, the excitation functions for the reactions on the isotones group 54Cr, 55Mn, 56Fe and 58Ni were performed at the same proton energy range. In order to understand the effect of the neutron to proton ratio on the previously mentioned parameters, proton reactions on the group of isobars 50Ti, 50V and 50Cr had been studied. In each case three protons induced reactions were undertaken, manly (p,n), (p,2n) and (p,3n). Each of the three previously mentioned parameters for each reaction were tabulated as a function of the excess number of nucleons and curve fit were constructed in order to get some phenomenological formulae for the behavior of these parameters

  17. Microstructure and Functional Mechanism of Friction Layer in Ni3Al Matrix Composites with Graphene Nanoplatelets

    Science.gov (United States)

    Xue, Bing; Zhu, Qingshuai; Shi, Xiaoliang; Zhai, Wenzheng; Yang, Kang; Huang, Yuchun

    2016-10-01

    Microstructure and functional mechanism of friction layer need to be further researched. In the present work, the friction coefficients and wear rates are analyzed through response surface methodology to obtain an empirical model for the best response. Fitting results show that the tribological performance of Ni3Al matrix composites (NMCs) with graphene nanoplatelets (GNPs) is better than that of NMCs without GNPs, especially at high sliding velocities and high loads. Further research suggests that the formation of integrated friction layer, which consists of a soft microfilm on a hard coating, is the major reason to cause the differences. Of which, the wear debris layer (WDL) with a low shear strength can reduce the shear force. The ultrafine layer (UL), which is much harder and finer, can effectively avoid fracture and improve the load support capacity. Moreover, the GNPs in WDL and UL can be easily sheared and help to withstand the loads, trending to be parallel to the direction of shear force.

  18. Effect of carbon addition on functional and mechnical properties of the Ni3Al phase

    Directory of Open Access Journals (Sweden)

    E. Olejnik

    2012-10-01

    Full Text Available Casting technology was applied and research was carried out on two alloys based on the Ni3Al phase with variable carbon content of 0,2 and 1,25 wt. % C, respectively. Resistance to abrasive wear, friction coefficient and Vickers microhardness were determined. Metallographic studies were conducted to examine the macrostructure and microstructure of the investigated alloys. An increase in resistance to abrasive wear and microhardness of alloy containing 1,25 wt. % C was observed. The coefficient of friction was determined, which for the alloy with increased carbon content was much lower than for the alloy containing 0,2 wt. % C. Structural changes were reported to have some effect on functional and mechanical properties of the examined alloys.

  19. Microstructure and Functional Mechanism of Friction Layer in Ni3Al Matrix Composites with Graphene Nanoplatelets

    Science.gov (United States)

    Xue, Bing; Zhu, Qingshuai; Shi, Xiaoliang; Zhai, Wenzheng; Yang, Kang; Huang, Yuchun

    2016-08-01

    Microstructure and functional mechanism of friction layer need to be further researched. In the present work, the friction coefficients and wear rates are analyzed through response surface methodology to obtain an empirical model for the best response. Fitting results show that the tribological performance of Ni3Al matrix composites (NMCs) with graphene nanoplatelets (GNPs) is better than that of NMCs without GNPs, especially at high sliding velocities and high loads. Further research suggests that the formation of integrated friction layer, which consists of a soft microfilm on a hard coating, is the major reason to cause the differences. Of which, the wear debris layer (WDL) with a low shear strength can reduce the shear force. The ultrafine layer (UL), which is much harder and finer, can effectively avoid fracture and improve the load support capacity. Moreover, the GNPs in WDL and UL can be easily sheared and help to withstand the loads, trending to be parallel to the direction of shear force.

  20. Functions and mechanism of modification elements in eutectic solidification of Al-Si alloys: A brief review

    Directory of Open Access Journals (Sweden)

    Zu Fangqiu

    2014-07-01

    Full Text Available Being used more and more widely in engineering, Al-Si alloys comprise about 80% of all kinds of aluminum alloys, which are the most widely utilized nonferrous alloys. Although most Al-Si alloys consist of multiple components, the eutectics in the structure accounts for 50%-90% of the sum volume of such alloys. Therefore, understanding the modification mechanism and function rules of the Al-Si eutectic solidification is the technical key in controlling the structures and properties of such casting alloys. The present paper chiefly reviews recent investigation developments and important conclusions along the lines of the functions of modification elements and their modification mechanism in the eutectic solidification of Al-Si alloys.

  1. Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

    KAUST Repository

    Körzdörfer, Thomas

    2014-11-18

    Density functional theory (DFT) and its time-dependent extension (TD-DFT) are powerful tools enabling the theoretical prediction of the ground- and excited-state properties of organic electronic materials with reasonable accuracy at affordable computational costs. Due to their excellent accuracy-to-numerical-costs ratio, semilocal and global hybrid functionals such as B3LYP have become the workhorse for geometry optimizations and the prediction of vibrational spectra in modern theoretical organic chemistry. Despite the overwhelming success of these out-of-the-box functionals for such applications, the computational treatment of electronic and structural properties that are of particular interest in organic electronic materials sometimes reveals severe and qualitative failures of such functionals. Important examples include the overestimation of conjugation, torsional barriers, and electronic coupling as well as the underestimation of bond-length alternations or excited-state energies in low-band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation of conjugation. The delocalization error for systems and functionals of interest can be quantified by allowing for fractional occupation of the highest occupied molecular orbital. It can be minimized by using long-range corrected hybrid functionals and a nonempirical tuning procedure for the range-separation parameter.We then review the benefits and drawbacks of using tuned long-range corrected hybrid functionals for the description of the ground and excited states of π-conjugated systems. In particular, we show that this approach provides for robust and efficient means of characterizing the electronic couplings in organic mixed-valence systems, for the calculation of accurate torsional barriers at the polymer limit, and for the

  2. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

    Science.gov (United States)

    Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A

    2016-06-15

    We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G

  3. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2016-06-14

    Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

  4. HgNO3 sensitivity of AlGaN/GaN field effect transistors functionalized with phytochelating peptides

    Science.gov (United States)

    Rohrbaugh, Nathaniel; Hernandez-Balderrama, Luis; Kaess, Felix; Kirste, Ronny; Collazo, Ramon; Ivanisevic, Albena

    2016-06-01

    This study examined the conductance sensitivity of AlGaN/GaN field effect transistors in response to varying Hg/HNO3 solutions. FET surfaces were covalently functionalized with phytochelatin-5 peptides in order to detect Hg in solution. Results showed a resilience of peptide-AlGaN/GaN bonds in the presence of strong HNO3 aliquots, with significant degradation in FET ID signal. However, devices showed strong and varied response to Hg concentrations of 1, 10, 100, and 1000 ppm. The gathered statistically significant results indicate that peptide terminated AlGaN/GaN devices are capable of differentiating between Hg solutions and demonstrate device sensitivity.

  5. Synthesis and functionalization of monodisperse near-ultraviolet and visible excitable multifunctional Eu3+, Bi3+:REVO4 nanophosphors for bioimaging and biosensing applications

    Science.gov (United States)

    Escudero, Alberto; Carrillo-Carrión, Carolina; Zyuzin, Mikhail V.; Ashraf, Sumaira; Hartmann, Raimo; Núñez, Nuria O.; Ocaña, Manuel; Parak, Wolfgang J.

    2016-06-01

    Near-ultraviolet and visible excitable Eu- and Bi-doped NPs based on rare earth vanadates (REVO4, RE = Y, Gd) have been synthesized by a facile route from appropriate RE precursors, europium and bismuth nitrate, and sodium orthovanadate, by homogeneous precipitation in an ethylene glycol/water mixture at 120 °C. The NPs can be functionalized either by a one-pot synthesis with polyacrylic acid (PAA) or by a Layer-by-Layer approach with poly(allylamine hydrochloride) (PAH) and PAA. In the first case, the particle size can also be tuned by adjusting the amount of PAA. The Eu- Bi-doped REVO4 based nanophosphors show the typical red luminescence of Eu(iii), which can be excited through an energy transfer process from the vanadate anions, resulting in a much higher luminescence intensity in comparison to the direct excitation of the europium cations. The incorporation of Bi into the REVO4 structure shifts the original absorption band of the vanadate anions towards longer wavelengths, giving rise to nanophosphors with an excitation maximum at 342 nm, which can also be excited in the visible range. The suitability of such nanophosphors for bioimaging and biosensing applications, as well as their colloidal stability in different buffer media of biological interest, their cytotoxicity, their degradability at low pH, and their uptake by HeLa cells have been evaluated. Their suitability for bioimaging and biosensing applications is also demonstrated.Near-ultraviolet and visible excitable Eu- and Bi-doped NPs based on rare earth vanadates (REVO4, RE = Y, Gd) have been synthesized by a facile route from appropriate RE precursors, europium and bismuth nitrate, and sodium orthovanadate, by homogeneous precipitation in an ethylene glycol/water mixture at 120 °C. The NPs can be functionalized either by a one-pot synthesis with polyacrylic acid (PAA) or by a Layer-by-Layer approach with poly(allylamine hydrochloride) (PAH) and PAA. In the first case, the particle size can also be

  6. Nuclear excitation in plasma

    International Nuclear Information System (INIS)

    4 main electromagnetic excitation processes of atomic nuclei in hot dense plasma are reviewed: the black body photon absorption, the electron inelastic scattering, the nuclear excitation by electron capture (NEEC effect) and the nuclear excitation by electron transition (NEET effect). Experimental results on Ta181m are commented and an experiment showing the NEEC effect on Fe57 is described. A model including all the phenomena of excitation and de-excitation of a nuclear state in plasma, has been developed. Predictions about the evolution of the life-time of a nuclear excited state as a function of the temperature and density are made. A complete calculation of the NEET effect of the first excited state of U235 in a local thermodynamic equilibrium plasma is presented. Some experimental works on the excitation of U235m in a laser-produced plasma are discussed. The NEET effect on Hg201 in a laser-produced plasma is also considered in both theoretical and experimental aspects

  7. SYNTHESIS OF FUNCTIONAL MACROMOLECULE INTERMEDIATE THROUGH ACYLATION CATALYZED BY [Emim]Cl-AlCl3 IONIC LIQUID

    Institute of Scientific and Technical Information of China (English)

    CHEN Min; JIANG Deli; ZHANG Chunyan; YU Long; YAN Yongsheng

    2007-01-01

    Acylation reaction of anthracene with oxalyl chloride in the presence of [Emim]Cl-AlCl3 ionic liquid has been investigated. Pure 1,2-aceanthryenedione, which is used as intermediate of functional aromatic polymer material, was obtained by recrystalling the reaction mixture with aether and was determined by GC/MS, 1HNMR and FTIR analysis. The influences of various parameters,such as the contents of AlCl3 in [Emim]Cl-AlCl3, the amount of acylation agent, amount of [Emim]Cl-AlCl3, reaction temperature and reaction time were investigated. The optimum conditions were as follows: the molar fraction of AlCl3 in ionic liquid [x(AlCl3)] being 0.67, molar ratio of ionic liquid to anthracene being 2:1, molar ratio of oxalyl chloride to anthracene being 2:1,reaction temperature being 40 ℃ and reaction time being 6h. Under above conditions, the yield and selectivity of 1,2-aceanthrylenedione can reach 91.5% and 98.3% respectively. Further more,[Emim]Cl-AlCl3 ionic liquid, compared with metal halides such as AlCl3, was found to catalyze the reaction as a novel environmental friendly catalyst and solvent and can be reused.

  8. Excitable Scale Free Networks

    CERN Document Server

    Copelli, Mauro

    2007-01-01

    When a simple excitable system is continuously stimulated by a Poissonian external source, the response function (mean activity versus stimulus rate) generally shows a linear saturating shape. This is experimentally verified in some classes of sensory neurons, which accordingly present a small dynamic range (defined as the interval of stimulus intensity which can be appropriately coded by the mean activity of the excitable element), usually about one or two decades only. The brain, on the other hand, can handle a significantly broader range of stimulus intensity, and a collective phenomenon involving the interaction among excitable neurons has been suggested to account for the enhancement of the dynamic range. Since the role of the pattern of such interactions is still unclear, here we investigate the performance of a scale-free (SF) network topology in this dynamic range problem. Specifically, we study the transfer function of disordered SF networks of excitable Greenberg-Hastings cellular automata. We obser...

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

    Science.gov (United States)

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

    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, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

  10. 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.

  11. 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)

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

  12. Optical excitation function of H(1s-2p) produced by electron impact from threshold to 1.8 keV

    Energy Technology Data Exchange (ETDEWEB)

    James, G.K. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91109 (United States); Slevin, J.A. [Department of Experimental Physics, St. Patricks College, Maynooth, County Kildare (Ireland); Shemansky, D.E. [Department of Aerospace Engineering, University of Southern California, Los Angeles, California 90089 (United States); McConkey, J.W. [Department of Physics, University of Windsor, Windsor, Ontario, N9B3P4 (CANADA); Bray, I. [Electronic Structure of Materials Centre, The Flinders University of South Australia, G.P.O. Box 2100, Adelaide 5001 (Australia); Dziczek, D. [Institute of Physics, Nicholas Copernicus University, 87-100 Torun (Poland); Kanik, I.; Ajello, J.M. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91109 (United States)

    1997-02-01

    The optical excitation function of prompt Lyman-{alpha} radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet monochromator system was used to measure the emitted Lyman-{alpha} radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Our data are significantly different from the earlier experimental results and which are limited to energies below 200 eV. Statistical and known systematic uncertainties in our data range from {plus_minus}4{percent} near threshold to {plus_minus}2{percent} at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close-coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10{percent} level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7{percent} of the CCC calculations over the 14 eV{endash}1.8 keV range. The present CCC calculations converge on the Bethe-Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3{percent} is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV {endash} 1.8 keV energy range. (Abstract Truncated)

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

    DEFF Research Database (Denmark)

    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 (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections......-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....

  14. Anharmonicity of multi-octupole-phonon excitations in $^{208}$Pb: analysis with multi-reference covariant density functional theory and subbarrier fusion of $^{16}$O+$^{208}$Pb

    CERN Document Server

    Yao, J M

    2016-01-01

    We discuss anharmonicity of the multi-octupole-phonon states in $^{208}$Pb based on a covariant density functional theory, by fully taking into account the interplay between the quadrupole and the octupole degrees of freedom. Our results indicate the existence of a large anharmonicity in the transition strengths, even though the excitation energies are similar to those in the harmonic limit. We also show that the quadrupole-shape fluctuation significantly enhances the fragmentation of the two-octupole-phonon states in $^{208}$Pb. Using those transition strengths as inputs to coupled channels calculations, we then discuss the fusion reaction of $^{16}$O+$^{208}$Pb at energies around the Coulomb barrier. We show that the anharmonicity of the octupole vibrational excitation considerably improves previous coupled-channels calculations in the harmonic oscillator limit, significantly reducing the height of the main peak in the fusion barrier distribution.

  15. Laser excited novel near-infrared photoluminescence bands in fast neutron-irradiated MgO·nAl2O3

    Science.gov (United States)

    Rahman, Abu Zayed Mohammad Saliqur; Haseeb, A. S. M. A.; Xu, Qiu; Evslin, Jarah; Cinausero, Marco

    2016-08-01

    New near-infrared photoluminescence bands were observed in neutron-irradiated spinel single crystal upon excitation by a 532 nm laser. The surface morphology of the unirradiated and fast neutron-irradiated samples was investigated using atomic force microscopy and scanning probe microscopy. Fast neutron-irradiated samples show a strong emission peak at 1685 nm along with weak bands at 1065 and 2365 nm. The temperature dependence of the photoluminescence intensity was also measured. At lower temperatures, the dominant peak at 1685 nm shifts toward lower energy whereas the other peaks remain fixed. Activation energies of luminescence quenching were estimated to be 5.7 and 54.6 meV for the lower and higher temperature regions respectively.

  16. Excited states

    CERN Document Server

    Lim, Edward C

    1974-01-01

    Excited States, Volume I reviews radiationless transitions, phosphorescence microwave double resonance through optical spectra in molecular solids, dipole moments in excited states, luminescence of polar molecules, and the problem of interstate interaction in aromatic carbonyl compounds. The book discusses the molecular electronic radiationless transitions; the double resonance techniques and the relaxation mechanisms involving the lowest triplet state of aromatic compounds; as well as the optical spectra and relaxation in molecular solids. The text also describes dipole moments and polarizab

  17. Formation of Sm sup 2 sup + ions in femtosecond laser excited Al sub 2 O sub 3 - SiO sub 2 glasses

    CERN Document Server

    Park, G J; Nogami, M

    2003-01-01

    Al sub 2 O sub 3 - SiO sub 2 glasses doped with Sm sup 3 sup + ions were irradiated with an 800 nm wavelength femtosecond laser pulse and the formation of Sm sup 2 sup + ions was investigated. The Sm sup 3 sup + ions were reduced to Sm sup 2 sup + within a few minutes of laser irradiation. Electron spin resonance spectra indicated that the hole was trapped in non-bridging oxygen bound to Al sup 3 sup + , while the electron was captured in the Sm sup 3 sup + , leading to the Sm sup 2 sup + formation. The thermal stability of the photoinduced Sm sup 2 sup + ions was also investigated by fluorescence spectroscopy. The Sm sup 2 sup + ions were converted to Sm sup 3 sup + ions by heating the glasses in air at 300- 400 deg. C.

  18. Corrosion and wear behavior of functionally graded Al2024/SiC composites produced by hot pressing and consolidation

    Energy Technology Data Exchange (ETDEWEB)

    Erdemir, Fatih; Canakci, Aykut, E-mail: aykut@ktu.edu.tr; Varol, Temel; Ozkaya, Serdar

    2015-09-25

    Highlights: • Functionally graded Al2024/SiC composites were produced by hot pressing. • Effect of the number of graded layers was investigated on the corrosion behavior. • Functionally graded composites has the most corrosion resistant than composites. • Wear mechanisms of Al2024/SiC composites were explained. - Abstract: Functionally graded Al2024/SiC composites (FGMs) with varying percentage of SiC (30–60%) were produced by hot pressing and consolidation method. The effects of SiC content and number of layers of Al2024/SiC FGMs on the corrosion and wear behaviors were investigated. The microstructures of these composites were characterized by a scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS). The corrosion performances of composites were evaluated by potentiodynamic polarization scans in 3.5% NaCl solution. Corrosion experiments shows that corrosion rate (1109 mpy) of two layered FGMs which containing 50 wt.% SiC were much higher than Al2024 matrix (2569 mpy) and Al2024/50 wt.% SiC composite (2201 mpy). Mechanical properties of these composites were evaluated by microhardness measurements and ball-on-disk wear tests. As the applied load change from 15 to 20 N, the wear rates of the Al2024 increased significantly and wear mechanism transformed from mild to severe wear regime. It has been shown that Al2024/40 wt.% SiC composite has lower wear rate where adhesive and abrasive wear mechanisms play a major role.

  19. Microstructural analysis of the radial distribution function for liquid and amorphous Al

    CERN Document Server

    Li, G X; Zhu, Z G; Liu, C S

    2003-01-01

    Constant-pressure molecular dynamics simulations and analysis of the local atomic structures have been performed to study the conventional and 'inherent' structural evolution of liquid Al during rapid solidification. The results show that the radial distribution functions g(r) exhibit a second-peak splitting feature not only for the general structures of the amorphous states but also for the inherent structure of liquid states. The second peak of g(r) decomposes into three main components, each corresponding to different pairs. The first subpeak in the inherent structure of the liquid arises from 2211 and 2331 pairs (which correspond to triangles with a common side and the tetrahedra sharing a face respectively), while the first subpeak in the amorphous state arises from 2331 pairs; in both cases the second subpeak is due to the 2101 pairs (linear trimers). The existence of a shoulder or the splitting in the second peak of g(r) in the amorphous state, and even in the undercooled liquid state, results mainly f...

  20. Ni–Fe–Al$_2$O$_3$ electrodeposited nanocomposite coating with functionally graded microstructure

    Indian Academy of Sciences (India)

    V TORABINEJAD; A SABOUR ROUHAGHDAM; M ALIOFKHAZRAEI; M H ALLAHYARZADEH

    2016-06-01

    In this study, a Ni–Fe–Al$_2$O$_3$ nanocomposite coating was deposited on the substrate of low-carbon steel by electrodeposition from a sulphate-based bath. The effects of frequency and duty cycle were investigated to producethe functionally graded (FG) coating. For this purpose, first, the coatings with duty cycle-decreased method (DDM) were deposited in eight steps from 88 to 11%. At the second step, frequency-increased method (FIM) was utilized from 50 to 6400 Hz during eight steps. Assessing of coatings was carried out by scanning electron microscope (SEM), energy dispersive spectroscopy (EDS), potentiodynamic test, Vickers microhardness test and wear test.Microstructure evaluations gained by SEM and EDS demonstrated that the continuous alterations of duty cycle contribute for manufacturing of FG coatings, so that the maximum particle fraction was in the free surface of the coating and its amount was gradually decreased to the interface. These investigations showed that FIM had no effect on production of graded structure. Corrosion and wear tests indicated high corrosion and wear resistance of DDM coatings in comparison to FIM coatings. Investigating the best coatings obtained from both above methods exhibited 50 and 20% reduction in corrosion current density and wear rate, respectively, for DDM specimen in comparison to FIM sample.

  1. Excitation functions and yields of proton induced reactions at intermediate energies leading to important diagnostics radioisotopes of 52Fe, 77Br, 82Rb, 97Ru, 111In, 123I, 127Xe, 128Cs, 178Ta and 201Tl

    International Nuclear Information System (INIS)

    This report describes investigations of the excitation functions of the proton induced reactions on 14 targets (Mn, Co, Br, Rb, 99Tc, 113Cd, 114Cd, Cd, I, Cs, Ta, 206,207,208Pb) leading directly or indirectly to the formation of radionuclides 52Fe, 77Br, 82Rb, 97Ru, 111In, 123I, 127Xe, 128Cs, 178Ta and 201Tl frequently used in diagnostic procedures of nuclear medicine. The measurements of the excitation functions were made over a wide proton energy range from the reaction threshold up to 100 MeV using the stacked foil (or pellet) technique. Small energy steps were used to allow for accurate determination of the structure of excitation functions. For 97Ru, 111In and 127Xe formation with protons, new reaction channels and targets were used and data concerning this method are published for the first time. The data for 52Fe, 77Br, 82Rb, 123I, 128Cs and 201Tl obtained in the present work for the Ep=70-100 MeV region are also published for the first time. The measured excitation functions for the formation of desired (and undesired) radionuclides (altogether 28 excitation functions) are compared with the theoretical ones calculated on the basis of a hybrid model of nuclear reactions in the form of the Overlaid Alice computer code. In order to determine the contribution of the competitive reaction channels to the purity of the produced, desired radionuclide, the excitation functions of the accompanying reactions were also calculated. The 122 calculated excitation functions for the possible contaminant are given in the present work. The comparison of experimental excitation functions with the results of model calculations showed satisfactory agreement, especially if one considers, that no parameter adjustment for individual reaction products was undertaken. From the measured excitation functions the production yields for 28 radionuclides mentioned above have been determined (author). 262 refs, 65 figs, 34 tabs

  2. Temporal evolution of ion energy distribution functions and ion charge states of Cr and Cr-Al pulsed arc plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Tanaka, Koichi, E-mail: tanak@mmc.co.jp [Central Research Institute, Mitsubishi Materials Corporation, 1002-14 Mukohyama, Naka-shi, Ibaraki 311-0102 (Japan); Anders, André [Lawrence Berkeley National Laboratory, 1 Cyclotron Road, MS 53, Berkeley, California 94720 (United States)

    2015-11-15

    To study the temporal evolution of ion energy distribution functions, charge-state-resolved ion energy distribution functions of pulsed arc plasmas from Cr and Cr-Al cathodes were recorded with high time resolution by using direct data acquisition from a combined energy and mass analyzer. The authors find increases in intensities of singly charged ions, which is evidence that charge exchange reactions took place in both Cr and Cr-Al systems. In Cr-Al plasmas, the distributions of high-charge-state ions exhibit high energy tails 50 μs after discharge ignition, but no such tails were observed at 500 μs. The energy ratios of ions of different charge states at the beginning of the pulse, when less neutral atoms were in the space in front of the cathode, suggest that ions are accelerated by an electric field. The situation is not so clear after 50 μs due to particle collisions. The initial mean ion charge state of Cr was about the same in Cr and in Cr-Al plasmas, but it decreased more rapidly in Cr-Al plasmas compared to the decay in Cr plasma. The faster decay of the mean ion charge state and ion energy caused by the addition of Al into a pure Cr cathode suggests that the mean ion charge state is determined not only by ionization processes at the cathode spot but also by inelastic collision between different elements.

  3. Time-course of corticospinal excitability and autonomic function interplay during and following monopolar tDCS

    Directory of Open Access Journals (Sweden)

    Emiliano eSantarnecchi

    2014-07-01

    Full Text Available While polarity-specific after-effects of monopolar transcranial direct current stimulation (tDCS on cortico-spinal excitability are well-documented, modulation of vital parameters due to current spread through the brainstem is still a matter of debate, raising potential concerns about its use through the general public, as well as for neurorehabilitation purposes. We monitored online and after-effects of monopolar tDCS (primary motor cortex in ten healthy subjects by adopting a neuronavigated transcranial magnetic stimulation (TMS/tDCS combined protocol. Motor evoked potentials (MEPs together with vital parameters (e.g. blood pressure, heart-rate variability and sympathovagal balance were recorded and monitored before, during and after anodal, cathodal or sham tDCS. Ten MEPs every 2.5-minute time windows were recorded from the right First Dorsal Interosseus (FDI, while 5-minute epochs were used to record vital parameters. The protocol included 15 minutes of pre-tDCS and of online-tDCS, (anodal, cathodal or sham. After effects were recorded for 30 minutes. We showed a polarity-independent stabilization of cortical excitability level, a polarity-specific after-effects for cathodal and anodal stimulation, and an absence of persistent excitability changes during online stimulation. No significant effects on vital parameters emerged both during and after tDCS, while a linear increase in systolic/diastolic blood pressure and heart-rate variability was observed during each tDCS condition, as a possible unspecific response to experimental demands. Taken together, current findings provide new insights on the safety of monopolar tDCS, promoting its application both in research and clinical settings.

  4. Computational Materials Science Network Team on ''Excited states and response functions''

    Energy Technology Data Exchange (ETDEWEB)

    Sokrates T. Pantelides

    2005-04-22

    This report covers the final one-year period of work done by the Principal Investigator (S. T. Pantelides) and his group in collaboration with other team members. The focus of the work was to pursue understanding of core excitation spectra in doped manganites where experimental data obtained at Oak Ridge National Laboratory by S. J. Pennycook showed inequivalent Mn atoms. Calculations found that doping sets up a Peierls-like instability that drives the observed distortion. Further calculations of electron-energy-loss spectra to account for the observed L23 ratios in the Mn L2,3 spectra will be pursued in the future.

  5. Determination and systematics of excitation functions for the production of {sup 36}Cl by means of AMS

    Energy Technology Data Exchange (ETDEWEB)

    Sudbrock, F.; Herpers, U. [Koeln Univ. (Germany); Synal, H.A. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Suter, M. [Eidgenoessische Technische Hochschule, Zurich (Switzerland); Gloris, M.; Michel, R. [Hannover Univ. (Germany)

    1997-09-01

    Studies concerning the production of the long-lived radionuclides {sup 10}Be, {sup 26}Al and {sup 36}Cl measured via accelerator mass spectrometry have been continued. Recently measured data on the production of {sup 36}Cl by medium and high energy protons are discussed. (author) 1 figs., 4 refs.

  6. Hydrogen dynamics in Na3AlH6: A combined density functional theory and quasielastic neutron scattering study

    DEFF Research Database (Denmark)

    Voss, Johannes; Shi, Qing; Jacobsen, Hjalte Sylvest;

    2007-01-01

    alanate with TiCl3, and here we study hydrogen dynamics in doped and undoped Na3AlH6 using a combination of density functional theory calculations and quasielastic neutron scattering. The hydrogen dynamics is found to be vacancy mediated and dominated by localized jump events, whereas long-range bulk...

  7. Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on many-body Green's functions theory

    Science.gov (United States)

    Bagheri, B.; Karttunen, M.; Baumeier, B.

    2016-07-01

    Electronic excitations in dilute solutions of poly para phenylene ethynylene (poly-PPE) are studied using a QM/MM approach combining many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation with polarizable force field models. Oligomers up to a length of 7.5 nm (10 repeat units) functionalized with nonyl side chains are solvated in toluene and water, respectively. After equilibration using atomistic molecular dynamics (MD), the system is partitioned into a quantum region (backbone) embedded into a classical (side chains and solvent) environment. Optical absorption properties are calculated solving the coupled QM/MM system self-consistently and special attention is paid to the effects of solvents. The model allows to differentiate the influence of oligomer conformation induced by the solvation from electronic effects related to local electric fields and polarization. It is found that the electronic environment contributions are negligible compared to the conformational dynamics of the conjugated PPE. An analysis of the electron-hole wave function reveals a sensitivity of energy and localization characteristics of the excited states to bends in the global conformation of the oligomer rather than to the relative of phenyl rings along the backbone.

  8. Measurement of excitation functions and isomeric ratios of the 197Au(3He,xn)200- sup(x)Tl reactions, where x=2,3 and 4

    International Nuclear Information System (INIS)

    The excitation functions and isomer ratios of the 197Au(3He,xn)200- sup(x)Tl reactions, with x = 2, 3 and 4, were measured at bombarding energies in the range from 15 to 36 MeV. The measured values were compared to those obtained with the use of the statistical an hybrid modeles, calculated by the ALICE code. Best fit was achieved using the simple statistical model. The results were also compared to those found in literature for the (3He,xn) and (4He,xn) reactions in gold. (Author)

  9. Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes

    International Nuclear Information System (INIS)

    Graphical abstract: Ligand-field (LF) transitions in [Co(en)3]3+ and [Rh(en)3]2+ and the low-energy part of the electronic circular dichroism (CD) spectrum of [Fe(phen)3]2+ are investigated with time-dependent density functional theory (TDDFT). There is a strong functional dependence for [Co(en)3]3+ and [Fe(phen)3]2+. ΔSCF methods reproduce the ligand-field singlet excitation energies of [Co(en)3]3+ and [Rh(en)3]2+ well. For the LF transitions of [Co(en)3]3+ TDDFT with a hybrid functional with around 25correction/Coulomb attenuation offers little improvement for the LF transitions in [Co(en)3]3+ because the occupied and unoccupied orbitals involved are in close spatial proximity. Highlights: ► TDDFT Ligand-field (LF) excitations in 3d metal complexes are functional dependent. ► Study of Co(en)3(3+) links sensitivity to correlation/self-interaction balance. ► Correlation effects on the LF spectra are very large. ► Range separated functionals offer limited improvement due to spatial proximity of orbitals. - Abstract: Ligand-field transitions in [Co(en)3]3+ and [Rh(en)3]3+ as well as the low-energy part of the electronic spectrum of [Fe(phen)3]2+ are investigated with time-dependent density functional theory (TDDFT). There is a strong functional dependence for [Co(en)3]3+ and [Fe(phen)3]2+. ΔSCF methods reproduce the ligand-field singlet excitation energies of [Co(en)3]3+ and [Rh(en)3]3+ very well. The case of [Co(en)3]3+ is analyzed in some detail, in particular regarding the possibility of applying a charge-transfer (CT) correction [M.E. Casida, F. Gutierrez, J. Guan, F.-X. Gadea, D.R. Salahub, J.-P. Daudey, J. Chem. Phys. 113 (2000) 7062]. A simple CT correction would not be sufficient, but the magnitude of the charge transfer correction term in comparison with the calculated excitation energy appears to be indicative of self-interaction problems in the ground state electronic structure and in the calculated excitation energies. For the ligand

  10. On the excitation spectra of Cr{sup 3+}/Cr{sup 2+} and V{sup 3+} co-doped ZnAl{sub 2}S{sub 4} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Anghel, S., E-mail: anggell@gmail.com [Institute of Applied Physics, Academiei Str 5, Chis,inău MD-2028, Republic of Moldova (Moldova, Republic of); Ruhr-Universität Bochum, Anorganische Chemie III, Universitätsstrasse 150, D-44801 Bochum (Germany); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14 C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland); Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, 02-668 Warsaw (Poland); Ma, C.-G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Sushkevich, K. [State University of Moldova, Mateevici Str 60, Chis,inău MD-2009, Republic of Moldova (Moldova, Republic of); Kulyuk, L. [Institute of Applied Physics, Academiei Str 5, Chis,inău MD-2028, Republic of Moldova (Moldova, Republic of)

    2015-10-15

    The excitation spectra of the ZnAl{sub 2}S{sub 4} spinel crystals codoped with chromium and vanadium are investigated in order to explain some features of the Cr{sup 3+} ions optical spectra and the inconsistency of the experimental absorption/emission bands position with the Tanabe–Sugano diagram, as well as the “missing” band in the absorption spectrum of V{sup 3+} ion although this band should be present as it is due to a spin allowed transition. The unusual high Racah parameters of the C/B ratio for Cr{sup 3+} ions have been induced to recalculate the Tanabe–Sugano diagram for the d{sup 3} electron configuration and the ratio C/B=8 in order to use it for the experimental results interpretation. The presence of Cr{sup 2+} ions in the low spin electron configurations in the octahedral coordination was confirmed; the temperature dependence of the Cr{sup 2+} emission at about 1.9 eV was studied and the Huang–Rhys factors were estimated for different temperatures. Despite the fact that the V{sup 3+}C/B ratio has a different value compared to the case of Cr{sup 3+} ions, the electron–phonon interaction is similar for both ions, with the Huang–Rhys parameter equal to 10 in both cases. Further research into optimizing the ZnAl{sub 2}S{sub 4}:Cr, V system to get an efficient enhancement of the vanadium emission on account on re-absorbing the chromium emission is suggested. - Highlights: • The spectroscopic properties of Cr and V codoped α-ZnAI{sub 2}S{sub 4} have been investigated. • The crystal field calculations have been performed. • The Huang–Rhys factors have been estimated for different temperatures. • The theoretical calculations have been correlated with the excitation spectra.

  11. Angular distribution, kinetic energy distributions, and excitation functions of fast metastable oxygen fragments following electron impact of CO2

    Science.gov (United States)

    Misakian, M.; Mumma, M. J.; Faris, J. F.

    1975-01-01

    Dissociative excitation of CO2 by electron impact was studied using the methods of translational spectroscopy and angular distribution analysis. Earlier time of flight studies revealed two overlapping spectra, the slower of which was attributed to metastable CO(a3 pi) fragments. The fast peak is the focus of this study. Threshold energy, angular distribution, and improve time of flight measurements indicate that the fast peak actually consists of five overlapping features. The slowest of the five features is found to consist of metastable 0(5S) produced by predissociation of a sigma u + state of CO2 into 0(5S) + CO(a3 pi). Oxygen Rydberg fragments originating directly from a different sigma u + state are believed to make up the next fastest feature. Mechanisms for producing the three remaining features are discussed.

  12. Gain-of-function mutations in the ALS8 causative gene VAPB have detrimental effects on neurons and muscles

    Directory of Open Access Journals (Sweden)

    Mario Sanhueza

    2013-12-01

    Amyotrophic Lateral Sclerosis (ALS is a motor neuron degenerative disease characterized by a progressive, and ultimately fatal, muscle paralysis. The human VAMP-Associated Protein B (hVAPB is the causative gene of ALS type 8. Previous studies have shown that a loss-of-function mechanism is responsible for VAPB-induced ALS. Recently, a novel mutation in hVAPB (V234I has been identified but its pathogenic potential has not been assessed. We found that neuronal expression of the V234I mutant allele in Drosophila (DVAP-V260I induces defects in synaptic structure and microtubule architecture that are opposite to those associated with DVAP mutants and transgenic expression of other ALS-linked alleles. Expression of DVAP-V260I also induces aggregate formation, reduced viability, wing postural defects, abnormal locomotion behavior, nuclear abnormalities, neurodegeneration and upregulation of the heat-shock-mediated stress response. Similar, albeit milder, phenotypes are associated with the overexpression of the wild-type protein. These data show that overexpressing the wild-type DVAP is sufficient to induce the disease and that DVAP-V260I is a pathogenic allele with increased wild-type activity. We propose that a combination of gain- and loss-of-function mechanisms is responsible for VAPB-induced ALS.

  13. Study on the preparation of the SiCp/Al-20Si-3Cu functionally graded material using spray deposition

    International Nuclear Information System (INIS)

    Research highlights: → The SiCp/Al-20Si-3Cu functionally gradient material (FGM) was successfully prepared via the spray deposition technique. → The SiCp/Al-20Si-3Cu functionally gradient material (FGM) was successfully prepared via the spray deposition technique. → In the experimental setup, the novel devices play an important role in adjusting the output of SiCp to prepare the FGM. → The experiment results reveal that the SiCp weight fraction of the as-deposited preform from the top to the bottom ranges almost continuously from 0% to 30%. → The fraction of SiC particles has no obvious influence on the phase constitutions of the SiCp/Al-20Si-3Cu FGM. - Abstract: The SiCp/Al-20Si-3Cu functionally gradient material (FGMs) was successfully prepared via the spray deposition technique accompanied with an automatic control system. The results reveal that the SiCp weight fraction of the as-deposited preform from the top to the bottom ranges almost continuously from 0% to 30%. The part with the higher SiCp weight fraction exhibits a relatively smaller density than that with the lower SiCp weight fraction. However, the microhardness and the porosity increase with the increasing SiCp weight fraction in the as-deposited preform. The X-ray diffraction results exhibit that the secondary phases in the regions with the different amount of SiC particles are the same such as Al2Cu and AlCuMg. The spray deposition technology is promising to produce a wide range of other FGMs.

  14. Study on the preparation of the SiCp/Al-20Si-3Cu functionally graded material using spray deposition

    Energy Technology Data Exchange (ETDEWEB)

    Su, B. [College of Materials Science and Engineering, Hunan University, 410082 Changsha (China); Yan, H.G., E-mail: subindier2008@126.com [College of Materials Science and Engineering, Hunan University, 410082 Changsha (China); Chen, G.; Shi, J.L.; Chen, J.H.; Zeng, P.L. [College of Materials Science and Engineering, Hunan University, 410082 Changsha (China)

    2010-09-25

    Research highlights: {yields} The SiCp/Al-20Si-3Cu functionally gradient material (FGM) was successfully prepared via the spray deposition technique. {yields} The SiCp/Al-20Si-3Cu functionally gradient material (FGM) was successfully prepared via the spray deposition technique. {yields} In the experimental setup, the novel devices play an important role in adjusting the output of SiCp to prepare the FGM. {yields} The experiment results reveal that the SiCp weight fraction of the as-deposited preform from the top to the bottom ranges almost continuously from 0% to 30%. {yields} The fraction of SiC particles has no obvious influence on the phase constitutions of the SiCp/Al-20Si-3Cu FGM. - Abstract: The SiCp/Al-20Si-3Cu functionally gradient material (FGMs) was successfully prepared via the spray deposition technique accompanied with an automatic control system. The results reveal that the SiCp weight fraction of the as-deposited preform from the top to the bottom ranges almost continuously from 0% to 30%. The part with the higher SiCp weight fraction exhibits a relatively smaller density than that with the lower SiCp weight fraction. However, the microhardness and the porosity increase with the increasing SiCp weight fraction in the as-deposited preform. The X-ray diffraction results exhibit that the secondary phases in the regions with the different amount of SiC particles are the same such as Al{sub 2}Cu and AlCuMg. The spray deposition technology is promising to produce a wide range of other FGMs.

  15. Functional regions of Candida albicans hyphal cell wall protein Als3 that determine interaction with the oral bacterium Streptococcus gordonii.

    Science.gov (United States)

    Bamford, Caroline V; Nobbs, Angela H; Barbour, Michele E; Lamont, Richard J; Jenkinson, Howard F

    2015-01-01

    The opportunistic pathogen Candida albicans colonizes the oral cavity and gastrointestinal tract. Adherence to host cells, extracellular matrix and salivary glycoproteins that coat oral surfaces, including prostheses, is an important prerequisite for colonization. In addition, interactions of C. albicans with commensal oral streptococci are suggested to promote retention and persistence of fungal cells in mixed-species communities. The hyphal filament specific cell wall protein Als3, a member of the Als protein family, is a major determinant in C. albicans adherence. Here, we utilized site-specific in-frame deletions within Als3 expressed on the surface of heterologous Saccharomyces cerevisiae to determine regions involved in interactions of Als3 with Streptococcus gordonii. N-terminal region amino acid residue deletions Δ166-225, Δ218-285, Δ270-305 and Δ277-286 were each effective in inhibiting binding of Strep. gordonii to Als3. In addition, these deletions differentially affected biofilm formation, hydrophobicity, and adherence to silicone and human tissue proteins. Deletion of the central repeat domain (Δ434-830) did not significantly affect interaction of Als3 with Strep. gordonii SspB protein, but affected other adherence properties and biofilm formation. Deletion of the amyloid-forming region (Δ325-331) did not affect interaction of Als3 with Strep. gordonii SspB adhesin, suggesting this interaction was amyloid-independent. These findings highlighted the essential function of the N-terminal domain of Als3 in mediating the interaction of C. albicans with S. gordonii, and suggested that amyloid formation is not essential for the inter-kingdom interaction.

  16. Description of electron transfer in the ground and excited states of organic donor–acceptor systems by single-reference and multi-reference density functional methods

    International Nuclear Information System (INIS)

    Electron transfer in the ground and excited states of a model donor–acceptor (D–A) system is investigated using the single-reference and multi-reference density functional theory (DFT) methods. To analyze the results of the calculations, a simple two-site multi-reference model was derived that predicts a stepwise electron transfer in the S0 state and a wave-like dependence of the S1 electron transfer on the external stimulus. The standard single-reference Kohn-Sham (KS) DFT approach and the time-dependent DFT (TDDFT) method failed to describe the correct dependence of the S0 and S1 electron transfer on the external electric field applied along the donor–acceptor system. The multi-reference DFT approach, the spin-restricted ensemble-referenced KS (REKS) method, was able to successfully reproduce the correct behavior of the S0 and S1 electron transfer on the applied field. The REKS method was benchmarked against experimentally measured gas phase charge transfer excitations in a series of organic donor–acceptor complexes and displayed its ability to describe this type of electronic transitions with a very high accuracy, mean absolute error of 0.05 eV with the use of the standard range separated density functionals. On the basis of the calculations undertaken in this work, it is suggested that the non-adiabatic coupling between the S0 and S1 states may interfere with the electron transfer in a weakly coupled donor–acceptor system. It is also suggested that the electronic excitation of a D+–A− system may play a dual role by assisting the further electron transfer at certain magnitudes of the applied electric field and causing the backward transfer at lower electric field strengths

  17. Atomic to Nanoscale Investigation of Functionalities of Al2O3 Coating Layer on Cathode for Enhanced Battery Performance

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Pengfei; Zheng, Jianming; Zhang, Xiaofeng; Xu, Rui; Amine, Khalil; Xiao, Jie; Zhang, Jiguang; Wang, Chong M.

    2016-01-06

    Surface coating of cathode has been identified as an effective approach for enhancing the capacity retention of layered structure cathode. However, the underlying operating mechanism of such a thin layer of coating, in terms of surface chemical functionality and capacity retention, remains unclear. In this work, we use aberration corrected scanning transmission electron microscopy and high efficient spectroscopy to probe the delicate functioning mechanism of Al2O3 coating layer on Li1.2Ni0.2Mn0.6O2 cathode. We discovered that in terms of surface chemical function, the Al2O3 coating suppresses the side reaction between cathode and the electrolyte upon the battery cycling. At the same time, the Al2O3 coating layer also eliminates the chemical reduction of Mn from the cathode particle surface, therefore avoiding the dissolution of the reduced Mn into the electrolyte. In terms of structural stability, we found that the Al2O3 coating layer can mitigate the layer to spinel phase transformation, which otherwise will initiate from the particle surface and propagate towards the interior of the particle with the progression of the battery cycling. The atomic to nanoscale effects of the coating layer observed here provide insight for optimized design of coating layer on cathode to enhance the battery properties.

  18. Bonding in Zintl phase hydrides: density functional calculations for SrAlSiH, SrAl2H2, SrGa2H2 and BaGa2H2

    Energy Technology Data Exchange (ETDEWEB)

    Subedi, Alaska P [ORNL; Singh, David J [ORNL

    2008-01-01

    We investigate the bonding characteristics of SrAlSiH, SrAl{sub 2}H{sub 2}, SrGa{sub 2}H{sub 2}, and BaGa{sub 2}H{sub 2} using density functional calculations. The mixed bonding characteristic of other families of Zintl phases is found, with the formation of covalent sp{sup 2} bonds in the Al/Ga/Al-Si planes of the various compounds. On the other hand the Sr and Ba atoms occur as divalent cations, while the H is anionic. The results indicate that insulating SrSiAlH may be a switchable ferroelectric.

  19. Physisorption of functionalized gold nanoparticles on AlGaN/GaN high electron mobility transistors for sensing applications.

    Science.gov (United States)

    Makowski, M S; Kim, S; Gaillard, M; Janes, D; Manfra, M J; Bryan, I; Sitar, Z; Arellano, C; Xie, J; Collazo, R; Ivanisevic, A

    2013-02-18

    AlGaN/GaN high electron mobility transistors (HEMTs) were used to measure electrical characteristics of physisorbed gold nanoparticles (Au NPs) functionalized with alkanethiols with a terminal methyl, amine, or carboxyl functional group. Additional alkanethiol was physisorbed onto the NP treated devices to distinguish between the effects of the Au NPs and alkanethiols on HEMT operation. Scanning Kelvin probe microscopy and electrical measurements were used to characterize the treatment effects. The HEMTs were operated near threshold voltage due to the greatest sensitivity in this region. The Au NP/HEMT system electrically detected functional group differences on adsorbed NPs which is pertinent to biosensor applications.

  20. Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

    Institute of Scientific and Technical Information of China (English)

    Gao Feng; Yang Chuan-Lu; Hu Zhen-Yan; Wang Mei-Shan

    2007-01-01

    The potential energy curves (PECs) of the ground state (3Π) and three low-lying excited states (1∑, 3∑,1Π) of CdSe dimer have been studied by emploging quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs,the vibrational levels of the four states are determined by solving the Schr(o)dinger equation of nuclear motion, and corresponding spectroscopic contants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the 3Π state, of which the dissociation asymptote is Cd(1S) + Se(3p), is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm-1 above the ground state and the 3∑ state is the highest in the four calculated states.

  1. HgNO3 sensitivity of AlGaN/GaN field effect transistors functionalized with phytochelating peptides

    Directory of Open Access Journals (Sweden)

    Nathaniel Rohrbaugh

    2016-06-01

    Full Text Available This study examined the conductance sensitivity of AlGaN/GaN field effect transistors in response to varying Hg/HNO3 solutions. FET surfaces were covalently functionalized with phytochelatin-5 peptides in order to detect Hg in solution. Results showed a resilience of peptide-AlGaN/GaN bonds in the presence of strong HNO3 aliquots, with significant degradation in FET ID signal. However, devices showed strong and varied response to Hg concentrations of 1, 10, 100, and 1000 ppm. The gathered statistically significant results indicate that peptide terminated AlGaN/GaN devices are capable of differentiating between Hg solutions and demonstrate device sensitivity.

  2. Ultrasensitive detection of Hg2+ using oligonucleotide-functionalized AlGaN/GaN high electron mobility transistor

    International Nuclear Information System (INIS)

    An oligonucleotide-functionalized ion sensitive AlGaN/GaN high electron mobility transistor (HEMT) was fabricated to detect trace amounts of Hg2+. The advantages of ion sensitive AlGaN/GaN HEMT and highly specific binding interaction between Hg2+ and thymines were combined. The current response of this Hg2+ ultrasensitive transistor was characterized. The current increased due to the accumulation of Hg2+ ions on the surface by the highly specific thymine-Hg2+-thymine recognition. The dynamic linear range for Hg2+ detection has been determined in the concentrations from 10−14 to 10−8 M and a detection limit below 10−14 M level was estimated, which is the best result of AlGaN/GaN HEMT biosensors for Hg2+ detection till now.

  3. Analysis of fragmentation excitation functions of lead by carbon ions up to 400 MeV/u

    International Nuclear Information System (INIS)

    Fragmentation reaction cross-sections of lead bombarded by carbon ions below 400 MeV/u are measured and compared with those simulated with Monte-Carlo radiation transport code PHITS to pinpoint the problems of simulation based on the quantum molecular dynamics model and the statistical decay model. Cross-sections for 32 fragments from A = 24 to 85 and those from A = 121 to 175 are measured within a reasonable uncertainty. Contribution of secondary particles to production of measured fragments are generally less than 20%. Comparison shows production cross-sections for fragments from A = 20 to 60 and those from A = 110 to 130 are underestimated by one order of magnitude. Further simulation shows production of each group of fragments in simulation are attributed to evaporation of fission fragments and to evaporation of highly excited prefragments, respectively. The lower the energy is, the more this trend is pronounced. Observed underestimation indicates presence of nuclear reaction mechanisms not considered in the current simulation such as multi-fragmentation

  4. Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on Many-Body Green's Functions Theory

    CERN Document Server

    Bagheri, Behnaz; Baumeier, Björn

    2016-01-01

    Electronic excitations in dilute solutions of poly para phenylene ethynylene (poly-PPE) are studied using a QM/MM approach combining many-body Green's functions theory within the $GW$ approximation and the Bethe-Salpeter equation with polarizable force field models. Oligomers up to a length of 7.5\\,nm (10 repeat units) functionalized with nonyl side chains are solvated in toluene and water, respectively. After equilibration using atomistic molecular dynamics (MD), the system is partitioned into a quantum region (backbone) embedded into a classical (side chains and solvent) environment. Optical absorption properties are calculated solving the coupled QM/MM system self-consistently and special attention is paid to the effects of solvents. The model allows to differentiate the influence of oligomer conformation induced by the solvation from electronic effects related to local electric fields and polarization. It is found that the electronic environment contributions are negligible compared to the conformational ...

  5. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems.

    Science.gov (United States)

    van Meer, R; Gritsenko, O V; Baerends, E J

    2014-01-14

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα 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 ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, 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. PMID:24437859

  6. Improved wear resistance of functional diamond like carbon coated Ti-6Al-4V alloys in an edge loading conditions.

    Science.gov (United States)

    Choudhury, Dipankar; Lackner, Jürgen M; Major, Lukasz; Morita, Takehiro; Sawae, Yoshinori; Bin Mamat, Azuddin; Stavness, Ian; Roy, Chanchal K; Krupka, Ivan

    2016-06-01

    This study investigates the durability of functional diamond-like carbon (DLC) coated titanium alloy (Ti-6Al-4V) under edge loading conditions for application in artificial hip joints. The multilayered (ML) functional DLC coatings consist of three key layers, each of these layers were designed for specific functions such as increasing fracture strength, adapting stress generation and enhancing wear resistance. A 'ball-on-disk' multi-directional wear tester was used in the durability test. Prior to the wear testing, surface hardness, modulus elasticity and Raman intensity were measured. The results revealed a significant wear reduction to the DLC coated Ti-6Al-4V disks compared to that of non-coated Ti-6Al-4V disks. Remarkably, the counterpart Silicon Nitride (Si3N4) balls also yielded lowered specific wear rate while rubbed against the coated disks. Hence, the pairing of a functional multilayered DLC and Si3N4 could be a potential candidate to orthopedics implants, which would perform a longer life-cycle against wear caused by edge loading. PMID:27085502

  7. Excited Delirium

    Directory of Open Access Journals (Sweden)

    Takeuchi, Asia

    2011-02-01

    Full Text Available Excited (or agitated delirium is characterized by agitation, aggression, acute distress and sudden death, often in the pre-hospital care setting. It is typically associated with the use of drugs that alter dopamine processing, hyperthermia, and, most notably, sometimes with death of the affected person in the custody of law enforcement. Subjects typically die from cardiopulmonary arrest, although the cause is debated. Unfortunately an adequate treatment plan has yet to be established, in part due to the fact that most patients die before hospital arrival. While there is still much to be discovered about the pathophysiology and treatment, it is hoped that this extensive review will provide both police and medical personnel with the information necessary to recognize and respond appropriately to excited delirium. [West J Emerg Med. 2011;12(1:77-83.

  8. Renormalization of Optical Excitations in Molecules near a Metal Surface

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Thygesen, Kristian Sommer

    2011-01-01

    consequence we find that close to the metal surface the optical gap of benzene can exceed its quasiparticle gap. A classical image charge model for the screened Coulomb interaction can account for all these effects which, on the other hand, are completely missed by standard time-dependent density functional......The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation. The energy of the charge-transfer excitations obtained for the gas phase complexes are found...

  9. Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

    International Nuclear Information System (INIS)

    Highlights: • O2 on Al(1 1 1) surface can spontaneously dissociate, but H2O can not. • H2O, OH and H on top sites are favorable on Al(1 1 1) surface. • O on the hollow (fcc) site is preferred. • O which plays a key role in the dissociate reaction of H2O. - Abstract: Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H2O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H2O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H2O needs a 248.32 kJ/mol of energy on clean Al(1 1 1) surface, while the dissociating energy decreases to 128.53 kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H2O

  10. Excited baryons

    Energy Technology Data Exchange (ETDEWEB)

    Mukhopadhyay, N.C.

    1986-01-01

    The status of the theory of the low-energy approach to hadron structure is reviewed briefly by surveying a few relevant models. A few examples of tests needed to sort out the predictions of different models pertaining to the quark-gluon structure of hadrons are discussed, and given the resulting physics objectives, a few experimental options for excited baryon research at CFBAF are suggested. (LEW)

  11. Functionalizing Aluminum Oxide by Ag Dendrite Deposition at the Anode during Simultaneous Electrochemical Oxidation of Al.

    Science.gov (United States)

    Rafailović, Lidija D; Gammer, Christoph; Rentenberger, Christian; Trišović, Tomislav; Kleber, Christoph; Karnthaler, Hans Peter

    2015-11-01

    A novel synthesis strategy is presented for depositing metallic Ag at the anode during simultaneous electrochemical oxidation of Al. This unexpected result is achieved based on galvanic coupling. Metallic dendritic nanostructures well-anchored in a high surface area supporting matrix are envisioned to open up a new avenue of applications. PMID:26398487

  12. Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Buecking, N.

    2007-11-05

    In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

  13. Functional Characterization of Shape Memory CuZnAl Open-Cell Foams by Molten Metal Infiltration

    Science.gov (United States)

    Arnaboldi, S.; Bassani, P.; Passaretti, F.; Redaelli, A.; Tuissi, A.

    2011-07-01

    In the recent years, the research for novel materials with tailored mechanical properties, as well as functional properties, has encouraged the study of porous and cellular materials. Our previous work proposed and reported about the possibility to manufacture open-cell metal foams of CuZnAl shape memory alloy by liquid infiltration in a leachable bed of silica-gel particles. This innovative methodology is based on cheap commercial consumables and a simple technology, focusing on intermediate-density low-cost foams with interesting cost/benefits ratio. Microstructural analyses on foamed specimens showed uniform microstructure of ligaments and a very regular and well reproducible open-cell morphology. Moreover, calorimetric analysis detected a thermo-elastic martensitic transformation in the foamed material. In this study, a CuZnAl shape memory alloy was considered and tested to clarify possible effects of the foaming process on the functional properties of the material. Morphological, calorimetric, and thermo-mechanical analyses were carried out. The results show that it is possible to produce metal foams of CuZnAl shape memory alloy with different functional properties and able to recover mono-axial compressive strains up to 3%.

  14. Atomic Layer Deposition of Al2O3 on WSe2 Functionalized by Titanyl Phthalocyanine.

    Science.gov (United States)

    Park, Jun Hong; Fathipour, Sara; Kwak, Iljo; Sardashti, Kasra; Ahles, Christopher F; Wolf, Steven F; Edmonds, Mary; Vishwanath, Suresh; Xing, Huili Grace; Fullerton-Shirey, Susan K; Seabaugh, Alan; Kummel, Andrew C

    2016-07-26

    To deposit an ultrathin dielectric onto WSe2, monolayer titanyl phthalocyanine (TiOPc) is deposited by molecular beam epitaxy as a seed layer for atomic layer deposition (ALD) of Al2O3 on WSe2. TiOPc molecules are arranged in a flat monolayer with 4-fold symmetry as measured by scanning tunneling microscopy. ALD pulses of trimethyl aluminum and H2O nucleate on the TiOPc, resulting in a uniform deposition of Al2O3, as confirmed by atomic force microscopy and cross-sectional transmission electron microscopy. The field-effect transistors (FETs) formed using this process have a leakage current of 0.046 pA/μm(2) at 1 V gate bias with 3.0 nm equivalent oxide thickness, which is a lower leakage current than prior reports. The n-branch of the FET yielded a subthreshold swing of 80 mV/decade. PMID:27305595

  15. Production of carrier-free {sup 28}Mg by 50-200 MeV protons on {sup nat}Cl: excitation function and target optimization

    Energy Technology Data Exchange (ETDEWEB)

    Steyna, G.F.; Van der Meulen, N.P.; Van der Walt, T.N.; Vermeulen, C. [iThemba Laboratory for Accelerator Based Sciences (South Africa)

    2008-07-01

    Thick-target production rates and excitation function data are presented for {sup 28}Mg formed in the proton irradiation of {sup nat}Cl up to 200 MeV. The results are compared with previous literature experimental data, where available. Various compounds were investigated for their suitability as target materials. Solid frozen chlorine is the best choice in terms of yield but it is quite unpractical as a target. The next best choice in terms of yield is BeCl{sub 2}, however, this particular salt has less favorable thermal properties than simple chlorides. In our opinion, LiCl is the target material of a choice as it has an excellent thermal stability as well as a yield of about 80% of the {sup nat}Cl + p theoretical maximum. A practical target geometry utilizing encapsulated LiCl discs is suggested.

  16. Effect of entrance channel parameters on the fusion of two heavy ions: Excitation functions of reaction products in 16O+66Zn and 37Cl + 45Sc reactions

    Indian Academy of Sciences (India)

    Suparne Sodaye; B S Tomar; A Goswami

    2006-06-01

    Excitation functions of reaction products formed in 16O+66Zn and 37Cl + 45Sc systems, leading to the same compound nucleus, 82Sr, were measured using recoilcatcher technique and off-line -ray spectrometry. The contribution of non-compound processes like transfer and incomplete fusion (ICF) reactions to the cross-sections of different evaporation residues were delineated by comparing the experimental data with the predictions of Monte Carlo simulation code PACE2. The results show that non-compound processes become a significant fraction of the total reaction cross-section in 16O+66Zn systems in the beam energy range studied, while 37Cl + 45Sc gives mainly compound nucleus products. The mass asymmetry dependence of the fusion and non-compound cross-sections have been analysed in terms of the static fusion model and sum rule model.

  17. Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

    Science.gov (United States)

    Krishtal, Alisa; Sinha, Debalina; Genova, Alessandro; Pavanello, Michele

    2015-05-01

    Subsystem density-functional theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the computation of condensed phase systems, their excited states, and the evaluation of many-body interactions between the subsystems. As subsystem DFT is in principle an exact theory, any advance in this field can have a dual role. One is the possible applicability of a resulting method in practical calculations. The other is the possibility of shedding light on some quantum-mechanical phenomenon which is more easily treated by subdividing a supersystem into subsystems. An example of the latter is many-body interactions. In the discussion, we present some recent work from our research group as well as some new results, casting them in the current state-of-the-art in this review as comprehensively as possible.

  18. Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1П of 7LiH

    Institute of Scientific and Technical Information of China (English)

    Shi De-Heng; Liu Yu-Fang; Sun Jin-Feng; Zhu Zun-Lùe; Yang Xiang-Dong

    2006-01-01

    The reasonable dissociation limit of the second excited singlet state B1П of 7LiH molecule is obtained. The obtained over the internuclear distance ranging from about 0.10 nm to 0.54 nm, and has a least-square fit to the analytic compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition.comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more theories.

  19. Measurement of excitation functions and isomeric ratios of the reactions 103Rh(3He, xn) sup(106-x)Ag where x=2, 3 and 4

    International Nuclear Information System (INIS)

    The excitation functions and isomer ratios for the reactions 103Rh(3He, xn) sup(106-x)Ag, where x=2, 3 and 4, were measured with projectile Lab energy varying from 23 to 35 MeV. Since the half-life of sup(103m)Ag is equal to 5.7 s. the use of a recoil nucleous gas jet transport system became necessary. The values measured for the cross-sections were compared to those yielded by the ALICE code. The experimental isomer ratios are smaller than those calculated using the residual nucleus spin distribution obtained with the ALICE code. By-pass fractions as expected in this mass region were also obtained. (Author)

  20. Complete and incomplete fusion of $^{12}C$ with $^{165}Ho$ below 7 MeV/nucleon Measurements and analysis of excitation functions

    CERN Document Server

    Gupta, S; Musthafa, M M; Bhardwaj, H D; Prasadl, R

    2000-01-01

    This experiment has been done with a view to studying complete and incomplete fusion in heavy-ion-induced reactions. Excitation functions for several reactions induced by /sup 12/C/sup 5+/ ions on /sup 165/Ho at incident energies from 55 to 80 MeV have been measured using the activation technique. The analysis of the data has been done using the codes ALICE-91 and CASCADE. The parameter F/sub theta /, the ratio of actual moment of inertia to the rigid-body value, has been found to play an important role in the calculations done by the code CASCADE. Significant contributions from both the complete and the incomplete fusion channels have been observed. Further, in the case of the reaction (C, p3n) considerable contribution from the decay of higher charge isobar precursor has been observed. (23 refs).

  1. Operating function tests of the PWR type RHR pump for engineering safety system under simulated strong ground excitation

    International Nuclear Information System (INIS)

    Results are described of operating function verification tests of a PWR RHR pump during an earthquake. Of the active reactor components, the PWR residual heat removal pump was chosen from view points of aseismic classification, safety function, structural complexity and past aseismic tests. Through survey of the service conditions and structure of this pump, seismic test conditions such as acceleration level, simulated seismic wave form and earthquake duration were decided for seismicity of the operating pump. Then, plans were prepared to evaluate vibration chracteristics of the pump and to estimate its aseismic design margins. Subsequently, test facility and instrumentation system were designed and constructed. Experimental results could thus be acquired on vibration characteristics of the pump and its dynamic behavior during different kinds and levels of simulated earthquake. In conclusion: (1) Stiffeners attached to the auxiliary system piping do improve aseismic performance of the pump. (2) The rotor-shaft-bearing system is secure unless it is subjected to transient disturbunces having high frequency content. (3) The motor and pump casing having resonance frequencies much higher than frequency content of the seismic wave show only small amplifications. (4) The RHR pump possesses an aseismic design margin more than 2.6 times the expected ultimate earthquake on design basis. (author)

  2. The functionalities of Pt/{gamma}-Al{sub 2}O{sub 3} catalysts in simultaneous HDS and HDA reactions

    Energy Technology Data Exchange (ETDEWEB)

    V.G. Baldovino-Medrano; Sonia A. Giraldo; Aristobulo Centeno [Universidad Industrial de Santander (UIS), Bucaramanga (Colombia). Centro de Investigaciones en Catalisis (CICAT)

    2008-08-15

    A Pt/{gamma}-Al{sub 2}O{sub 3} catalyst was tested in simultaneous hydrodesulfurization (HDS) of dibenzothiophene and hydrodearomatization (HDA) of naphthalene reactions. Samples of it were subjected to different pretreatments: reduction, reduction-sulfidation, sulfidation with pure H{sub 2}S and non-activation. The reduced catalyst presented the best performance, even comparable to that of Co(Ni)Mo catalysts. All catalyst samples were selective to the HDS reaction over HDA, and to the direct desulfurization pathway of dibenzothiophene HDS over the hydrogenation reaction pathway of HDS. The effect of H{sub 2}S partial pressure on the functionalities of the reduced Pt/{gamma}-Al{sub 2}O{sub 3} catalyst was studied. The results showed that an increase in H{sub 2}S partial pressure does not cause poisoning, but an inhibition effect, without changing the catalyst selectivity. Accordingly, the activity trends were ascribed to adsorption differences between the different reactive molecules over the same catalytic active site. TPR characterization along with a thermodynamics analysis showed that the active phase of reduced Pt/{gamma}-Al{sub 2}O{sub 3} is constituted by Pt{sup 0} particles. However, presulfidation of the catalyst leads to a mixture of PtS and Pt{sup 0}which has a negative effect on the catalytic performance without changing catalyst functionalities. 61 refs., 4 figs., 1 tab.

  3. Adsorption and dissociation of H{sub 2}O on Al(1 1 1) surface by density functional theory calculation

    Energy Technology Data Exchange (ETDEWEB)

    Guo, F.Y. [Institute of Automobile and Mechanical Engineering, Changsha University of Science and Technology, Changsha, Hunan 410114 (China); Key Laboratory of Manufacture and Test Techniques for Automobile Parts (Chongqing University of Technology), Ministry of Education, Chongqing 400054 (China); Key Laboratory of Lightweight and Reliability Technology for Engineering Vehicle, College of Hunan Province, Changsha, Hunan 410114 (China); Long, C.G., E-mail: 416014737@qq.com [Institute of Automobile and Mechanical Engineering, Changsha University of Science and Technology, Changsha, Hunan 410114 (China); Key Laboratory of Manufacture and Test Techniques for Automobile Parts (Chongqing University of Technology), Ministry of Education, Chongqing 400054 (China); Key Laboratory of Lightweight and Reliability Technology for Engineering Vehicle, College of Hunan Province, Changsha, Hunan 410114 (China); Zhang, J.; Zhang, Z. [Institute of Automobile and Mechanical Engineering, Changsha University of Science and Technology, Changsha, Hunan 410114 (China); Key Laboratory of Manufacture and Test Techniques for Automobile Parts (Chongqing University of Technology), Ministry of Education, Chongqing 400054 (China); Key Laboratory of Lightweight and Reliability Technology for Engineering Vehicle, College of Hunan Province, Changsha, Hunan 410114 (China); Liu, C.H. [Institute of Automobile and Mechanical Engineering, Changsha University of Science and Technology, Changsha, Hunan 410114 (China); Yu, K. [Department of Materials Science and Engineering, Central South University, Changsha, Hunan 410083 (China)

    2015-01-01

    Highlights: • O{sub 2} on Al(1 1 1) surface can spontaneously dissociate, but H{sub 2}O can not. • H{sub 2}O, OH and H on top sites are favorable on Al(1 1 1) surface. • O on the hollow (fcc) site is preferred. • O which plays a key role in the dissociate reaction of H{sub 2}O. - Abstract: Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H{sub 2}O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H{sub 2}O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H{sub 2}O needs a 248.32 kJ/mol of energy on clean Al(1 1 1) surface, while the dissociating energy decreases to 128.53 kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H{sub 2}O.

  4. Tunable Excited-State Properties and Dynamics as a Function of Pt–Pt Distance in Pyrazolate-Bridged Pt(II) Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Brown-Xu, Samantha E.; Kelley, Matthew S. J.; Fransted, Kelly A.; Chakraborty, Arnab; Schatz, George C.; Castellano, Felix N.; Chen, Lin X.

    2016-02-04

    The influence of molecular structure on excited state properties and dynamics of a series of cyclometalated platinum dimers was investigated through a combined experimental and theoretical approach using femtosecond transient absorption (fs TA) spectroscopy and density functional theory (DFT) calculations. The molecules have the general formula [Pt(ppy)(µ-R2pz)]2 where ppy = 2-phenylpyridine, pz = pyrazolate and R = H, Me, Ph, or tBu, and are strongly photoluminescent at room temperature. The distance between the platinum centers in this A frame geometry can be varied depending on the steric bulk of the bridging pyrazolate ligands that exert structural constraints and compress the Pt-Pt distance. At large Pt-Pt distances there is little interaction between the subunits and the chromophore behaves similar to a monomer with excited states described as mixtures of ligand-centered and metal-to-ligand charge transfer (LC/MLCT) transitions. When the Pt(II) centers are brought closer together with bulky bridging ligands, they interact through their orbitals and the S1 and T1 states are best characterized as metal metal to ligand charge transfer (MMLCT) in character. The results of the fs TA experiments reveal that intersystem crossing (ISC) occurs on ultrafast timescales (τS1 < 200 fs) while there are two relaxation processes occurring within the triplet manifold, τ1 = 0.5 – 3.2 ps and τ2 = 20 – 70 ps; the longer time constants correspond to the presence of bulkier bridging ligands. DFT calculations illustrate that the Pt-Pt distances further contract in the T1 3MMLCT states, therefore slower relaxation may be related to a larger structural reorganization. Subsequent investigations using faster time resolution are planned to measure the ISC process as well as to identify any potential coherent interaction(s) between the platinum centers that may occur.

  5. Synthesis of functionally graded nano Al2O3–Ni composite coating by pulse electrodeposition

    International Nuclear Information System (INIS)

    The main goal of this research is the synthesis of functionally graded nickel–nano Al2O3 composite coatings by using pulse deposition in which the amount of the embedded nano alumina particles changes in the cross section of the composite. For producing functionally graded nanocomposite coatings by pulse electrodeposition under ultrasonic agitation, frequency and duty cycle changes can be applied and in this research, the influence of both parameters has been studied. Microstructure of these coatings investigated by SEM, EBSD and XRD methods. By changing the duty cycle from 90% to 10% at different frequency, the microstructure of the coatings did not change significantly. These coatings showed ductile structure with {0 0 1} texture at primary layers and small randomly oriented grains at final layers. The most important factor affecting the microstructure of the nickel matrix was the average current density and incorporation of nano alumina particles does not have significant effect on the microstructure. The optimum condition for production of functionally graded nano Al2O3–Ni coating was changing of the duty cycle from 90% to 10% at fixed frequency of 10 Hz.

  6. Preparation of functionalized porous nano-γ-Al2O3 powders employing colophony extract

    Directory of Open Access Journals (Sweden)

    Ángela B. Sifontes

    2014-12-01

    Full Text Available This study reports the synthesis of porous nano alumina employing carboxylato-alumoxanes [Al(Ox(OHy(O2CRz]n as precursors for controlling the pore size, pore size distribution and porosity of the alumina, using a new process ecofriendly. The carboxylato-alumoxanes was prepared by the reaction of boehmite with carboxylic acids. The boehmite was obtained by the hydrolysis of aluminum alkoxide in an aqueous solution. The colophony extract is employed as a source of carboxylic acids. The materials were characterized, using XRD, TGA, N2 physical adsorption, SEM, TEM, NMR and FTIR. A mechanism was proposed for the formation of the synthesized structures. TEM measurements confirmed particle size ranged from 5 to 8 nm.

  7. Density functional study of structural and electronic properties of Al{sub n}@C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Dhiman, Shobhna, E-mail: s-dhiman@hotmail.com [Department of Applied Science, PEC, University of Technology, Chandigarh-160012 (India); Kumar, Ranjan; Dharamvir, Keya [Department of Physics, Panjab University, Chandigarh-160014 (India)

    2014-04-24

    Fullerene derivatives have been shown to make contributions in many types of applications. Ab initio investigation of structural and electronic properties of aluminum doped endohedral fullerene has been performed using numerical atomic orbital density functional theory. We have obtained ground state structures for Al{sub n}@C{sub 60} (n=1–10). Which shows that C{sub 60} molecule can accommodate maximum of nine aluminum atoms, for n > 9 the cage eventually break. Encapsulated large number of aluminum atoms leads to deformation of cage with diameter varies from 7.16Å to 7.95Å. Binding energy/Al atom is found to increase till n = 4 and after that it decreases with the number of Al atoms with a sudden increase for n=10 due to breakage of C{sub 60} cage and electronic affinity first increases till n=4 then it decreases up to n=9 with a sharp increase for n=10. Ionization potential also first increases and then decreases. Homo-Lumo gap decreases till n=3 with a sharp increase for n=4, after that it shows an oscillatory nature. The results obtained are consistent with available theoretical and experimental results. The ab-initio calculations were performed using SIESTA code with generalized gradient approximation (GGA)

  8. SYNTHESIS OF FUNCTIONAL MACROMOLECULE INTERMEDIATE THROUGH ACYLATION CATALYZED BY [Emim]Cl-AlCl3 IONIC LIQUID

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Acylation reaction of anthracene with oxalyl chloride in the presence of [Emim]C1-A1C13 ionic liquid has been investigated. Pure 1,2-aceanthryenedione, which is used as intermediate of functional aromatic polymer material, was obtained by recrystalling the reaction mixture with aether and was determined by GC/MS, 1HNMR and FTIR analysis. The influences of various parameters, such as the contents of AlCl3 in [Emim]C1-A1C13, the amount of acylation agent, amount of [Emim]C1-A1C13, reaction temperature and reaction time were investigated. The optimum conditions were as follows: the molar fraction of A1C13 in ionic liquid [x(AlCl3)] being 0.67 , molar ratio of ionic liquid to anthracene being 2:1 , molar ratio of oxalyl chloride to anthracene being 2:1, reaction temperature being 40℃ and reaction time being 6h. Under above conditions, the yield and selectivity of 1,2-aceanthrylenedione can reach 91.5% and 98.3% respectively. Further more, [Emim]C1-A1C13 ionic liquid, compared with metal halides such as AlCl3, was found to catalyze the reaction as a novel environmental friendly catalyst and solvent and can be reused.

  9. Study of the transferred angular momentum as a function of the excitation energy in the Kr + U reaction at 35 A.MeV; Etude du moment angulaire transfere en fonction de l`energie d`excitation dans la reaction Kr + U a 35 A.MeV

    Energy Technology Data Exchange (ETDEWEB)

    Josset, M.

    1996-09-06

    The aim of this study is to measure the angular momentum transferred to the target-like product, in the Kr + U reaction at 35 A.MeV, as a function of the excitation energy. The measured neutron multiplicity, as seen by the detector ORION, was used as the basic event selection criterion. This multiplicity also allows an estimation of the excitation energy transferred to the target-like product on an event by event basis. The study of the behaviour of the projectile-like component allows one to characterize two-body mechanisms, which are associated with a large energy dissipation for less peripheral collisions. The spin transferred to the target-like component is deduced from the out-plane angular distributions of the fission fragments. The study of the angular correlation between these fission fragments confirms that the dominant mechanism is essentially a two-body process. We show that the angular momentum values obtained, as a function of the excitation energy of the target-like product, have little dependence on the time taken for the nucleus to reach the saddle point. We observe a constant increase in the target-like component`s spin, varying from 15{Dirac_h} to 60{Dirac_h}, as the excitation energy increases from roughly 8 to 400 MeV. For the higher excitation energies the spin does not increase. This behaviour reflects the vanishing binary fission mechanism at high angular momenta. (author). 81 refs.

  10. X-ray tomographic imaging of Al/SiC p functionally graded composites fabricated by centrifugal casting

    Science.gov (United States)

    Velhinho, A.; Sequeira, P. D.; Martins, Rui; Vignoles, G.; Braz Fernandes, F.; Botas, J. D.; Rocha, L. A.

    2003-01-01

    The present work refers to an X-ray microtomography experiment aiming at the elucidation of some aspects regarding particle distribution in SiC-particle-reinforced functionally graded aluminium composites. Precursor composites were produced by rheocasting. These were then molten and centrifugally cast to obtain the functionally graded composites. From these, cylindrical samples, around 1 mm in diameter, were extracted, which were then irradiated with a X-ray beam produced at the European Synchrotron Radiation Facility. The 3-D images were obtained in edge-detection mode. A segmentation procedure has been adapted in order to separate the pores and SiC particles from the Al matrix. Preliminary results on the particle and pore distributions are presented.

  11. The structure of the hydrated electron. Part 2. A mixed quantum classical molecular dynamics - embedded cluster density functional theory: single-excitation configuration interaction study

    CERN Document Server

    Shkrob, I A; Larsen, R E; Schwartz, B J; Glover, William J.; Larsen, Ross E.; Schwartz, Benjamin J.; Shkrob, Ilya A.

    2006-01-01

    Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were extracted from these simulations and embedded in a matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory and single-excitation configuration interaction methods were then applied to these embedded clusters. The salient feature of these hybrid calculations is significant transfer (ca. 0.18) of the excess electron's charge density into the O 2p orbitals in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfc) tensors, and the IR and Raman spectra of the e-. The calculated hfc tensors were used to compute the EPR and ESEEM spectra for the ...

  12. Excitation function of the alpha particle induced nuclear reactions on enriched $^{116}$Cd, production of the theranostic isotope $^{117m}$Sn

    CERN Document Server

    Ditrói, F; Haba, H; Komori, Y; Aikawa, M; Szűcs, Z; Saito, M

    2016-01-01

    $^{117m}$Sn is one of the radioisotopes can be beneficially produced through alpha particle irradiation. The targets were prepared by deposition of $^{116}$Cd metal onto high purity 12 $\\mu$m thick Cu backing. The average deposited thickness was 21.9 $\\mu$m. The beam energy was thoroughly measured by Time of Flight (TOF) methods and proved to be 51.2 MeV. For the experiment the well-established stacked foil technique was used. In addition to the Cd targets, Ti foils were also inserted into the stacks for energy and intensity monitoring. The Cu backings were also used for monitoring and as recoil catcher of the reaction products from the cadmium layer. The activities of the irradiated foils were measured with HPGe detector for gamma-ray spectrometry and cross section values were determined. As a result excitation functions for the formation of $^{117m}$Sn, $^{117m,g}$In, $^{116m}$In, $^{115m}$In and $^{115m,g}$Cd from enriched $^{116}$Cd were deduced and compared with the available literature data and with the...

  13. Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach.

    Science.gov (United States)

    Fumanal, Maria; Daniel, Chantal

    2016-10-15

    The low-lying electronic excited states of [Re(imidazole)(CO)3 (phen)](+) (phen = 1,10-phenanthroline) ranging between 420 nm and 330 nm have been calculated by means of relativistic spin-orbit time-dependent density functional theory (TD-DFT) and wavefunction approaches (state-average-CASSCF/CASPT2). A direct comparison between the theoretical absorption spectra obtained with different methods including SOC and solvent corrections for water points to the difficulties at describing on the same footing the bands generated by metal-to-ligand charge transfer (MLCT), intraligand (IL) transition, and ligand-to-Ligand- charge transfer (LLCT). While TD-DFT and three-roots-state-average CASSCF (10,10) reproduce rather well the lowest broad MLCT band observed in the experimental spectrum between 420 nm and 330 nm, more flexible wavefunctions enlarged either by the number of roots or by the number of active orbitals and electrons destabilize the MLCT states by introducing IL and LLCT character in the lowest part of the absorption spectrum. © 2016 Wiley Periodicals, Inc.

  14. Acupuncture Relieves the Excessive Excitation of Hypothalamic-Pituitary-Adrenal Cortex Axis Function and Correlates with the Regulatory Mechanism of GR, CRH, and ACTHR

    Directory of Open Access Journals (Sweden)

    Shao-Jun Wang

    2014-01-01

    Full Text Available It had been indicated in the previous studies that acupuncture relieved the excessive excitation of hypothalamic-pituitary-adrenal cortex axis (HPAA function induced by stress stimulation. But the changes in glucocorticoid receptor (GR induced by acupuncture have not been detected clearly. The objective of the study was to observe the impacts of acupuncture on the protein expressions of corticotrophin releasing hormone (CRH, adrenocorticotropic hormone receptor (ACTHR, and GR under the physiological and stress states. The results showed that under the stress state, acupuncture upregulated the protein expression of GR in the hippocampus, hypothalamic paraventricular nucleus (PVN, and pituitary gland, downregulated the protein expression of GR in the adrenal cortex, and obviously reduced the protein expressions of CRH and ACTHR. Under the physiological state, acupuncture promoted GR protein expression in the hippocampus and CRH protein expression in the hippocampus and PVN. The results explained that acupuncture regulated the stress reaction via promoting the combination of glucocorticoids (GC with GR, and GR protein expression. The increase of GR protein expression induced feedback inhibition on the overexpression of CRH and ACTHR, likely decreased GC level, and caused the reduction of GR protein expression in the adrenal cortex.

  15. Excitation function of the alpha particle induced nuclear reactions on enriched 116Cd, production of the theranostic isotope 117mSn

    Science.gov (United States)

    Ditrói, F.; Takács, S.; Haba, H.; Komori, Y.; Aikawa, M.; Szűcs, Z.; Saito, M.

    2016-10-01

    117mSn is one of the radioisotopes can be beneficially produced through alpha particle irradiation. The targets were prepared by deposition of 116Cd metal onto high purity 12 μm thick Cu backing. The average deposited thickness was 21.9 μm. The beam energy was thoroughly measured by Time of Flight (TOF) methods and proved to be 51.2 MeV. For the experiment the well-established stacked foil technique was used. In addition to the Cd targets, Ti foils were also inserted into the stacks for energy and intensity monitoring. The Cu backings were also used for monitoring and as recoil catcher of the reaction products from the cadmium layer. The activities of the irradiated foils were measured with HPGe detector for gamma-ray spectrometry and cross section values were determined. As a result excitation functions for the formation of 117mSn, 117m,gIn, 116mIn, 115mIn and 115m,gCd from enriched 116Cd were deduced and compared with the available literature data and with the results of the nuclear reaction model code calculations EMPIRE 3.2 and TALYS 1.8. Yield curves were also deduced for the measured nuclear reactions and compared with the literature.

  16. Reversed Effects of Intermittent Theta Burst Stimulation following Motor Training That Vary as a Function of Training-Induced Changes in Corticospinal Excitability

    Directory of Open Access Journals (Sweden)

    Tino Stöckel

    2015-01-01

    Full Text Available Intermittent theta burst stimulation (iTBS has the potential to enhance corticospinal excitability (CSE and subsequent motor learning. However, the effects of iTBS following motor learning are unknown. The purpose of the present study was to explore the effect of iTBS on CSE and performance following motor learning. Therefore twenty-four healthy participants practiced a ballistic motor task for a total of 150 movements. iTBS was subsequently applied to the trained motor cortex (STIM group or the vertex (SHAM group. Performance and CSE were assessed before motor learning and before and after iTBS. Training significantly increased performance and CSE in both groups. In STIM group participants, subsequent iTBS significantly reduced motor performance with smaller reductions in CSE. CSE changes as a result of motor learning were negatively correlated with both the CSE changes and performance changes as a result of iTBS. No significant effects of iTBS were found for SHAM group participants. We conclude that iTBS has the potential to degrade prior motor learning as a function of training-induced CSE changes. That means the expected LTP-like effects of iTBS are reversed following motor learning.

  17. Modulation transfer function characteristic of uniform-doping transmission-mode GaAs/GaAlAs photocathode

    Institute of Scientific and Technical Information of China (English)

    Ren Ling; Chang Ben-Kang

    2011-01-01

    The resolution characteristic can be obtained by the modulation transfer function(MTF)of a GaAs/GaAlAs photocathode.After establishing the theoretical model of GaAs(100)-oriented atomic configuration and the formula for the ionized impurity scattering of the non-equilibrium carriers,this paper calculates the trajectories of photoelectrons in a photocathode.Thus the distribution of photoelectron spots on the emit-face is obtained,which is namely the point spread function.The MTF is obtained by Fourier transfer of the line spread function obtained from the point spread function.The MTF obtained from these calculations is shown to depend heavily on the electron diffusion length,and enhanced considerably by decreasing the electron diffusion length and increasing the doping concentration.Furthermore,the resolution is enhanced considerably by increasing the active-layer thickness,especially at high spatial frequencies.The best spatial resolution is 860 lp/mm,for the GaAs photocathode of doping concentration 1×1019cm-3,electron diffusion length 3.6 μm and the active-layer thickness 2 μm,under the 633-nm light irradiated. This research will contribute to the future improvement of the cathode's resolution for preparing a high performance GaAs photocathode,and improve the resolution of a low light level image intensifier.

  18. Prediction of forming limit curve (FLC) for Al-Li alloy 2198-T3 sheet using different yield functions

    Institute of Scientific and Technical Information of China (English)

    Li Xiaoqiang; Song Nan; Guo Guiqiang; Sun Zhonggang

    2013-01-01

    The Forming Limit Curve (FLC) of the third generation aluminum-lithium (Al-Li) alloy 2198-T3 is measured by conducting a hemispherical dome test with specimens of different widths. The theoretical prediction of the FLC of 2198-T3 is based on the M-K theory utilizing respectively the von Mises, Hill’48, Hosford and Barlat 89 yield functions, and the different predicted curves due to different yield functions are compared with the experimentally measured FLC of 2198-T3. The results show that though there are differences among the four predicted curves, yet they all agree well with the experimentally measured curve. In the area near the planar strain state, the predicted curves and experimentally measured curve are very close. The predicted curve based on the Hosford yield function is more accurate under the tension-compression strain states described in the left part of the FLC, while the accuracy is better for the predicted curve based on Hill’48 yield function under the tension-tension strain states shown in the right part.

  19. Validation of the German version of the extended ALS functional rating scale as a patient-reported outcome measure.

    Science.gov (United States)

    Abdulla, Susanne; Vielhaber, Stefan; Körner, Sonja; Machts, Judith; Heinze, Hans-Jochen; Dengler, Reinhard; Petri, Susanne

    2013-09-01

    The revised Amyotrophic Lateral Sclerosis Functional Rating Scale (ALSFRS-R) is a well-established rating instrument to assess the functional status of ALS patients. A recent innovation was the addition of three further items designed to improve its sensitivity at lower levels of physical function (ALSFRS-Extension, ALSFRS-EX). Neither the ALSFRS-R nor the ALSFRS-EX has been validated in German yet. The aim of the present study was the validation of the German version of a self-administered form of the ALSFRS-EX. Seventy-six patients participated in the study. Psychometric analysis included reliability assessment and factorial analysis. To evaluate convergent validity, correlations between ALSFRS-EX items and the MRC score, spasticity, tongue movement, pulmonary function, ALSAQ-40 and Borg dyspnoea scales (upright and supine) were performed. Internal consistency as measured by Cronbach's alpha (total scale 0.868, subscales 0.690-0.938) and corrected item to total correlations (all above 0.50) was high. Test-retest reliability assessed by Spearman's rho (0.882-0.972) and Cohen's Kappa (0.63-0.92) was also high. Principal component analysis with varimax rotation yielded a four-factor solution accounting for approximately 79% of the variance. Clinical parameters were strongly correlated with respective items and subscores of the ALSFRS-EX (muscle strength 0.568-0.833 p scale including high internal consistency and test-retest reliability as well as excellent convergent validity.

  20. Stochastic excitation of stellar oscillations

    CERN Document Server

    Samadi, R

    2001-01-01

    Excitation of solar oscillations is attribued to turbulent motions in the solar convective zone. It is also currently believed that oscillations of low massive stars (M <2 Mo) - which possess an upper convective zone - are stochastically excited by turbulent convection in their outer layers. A recent theoretical work (Samadi & Goupil, 2001 ; Samadi et al, 2001) supplements and reinforces this theory. This allows the use of any available model of turbulence and emphasizes some recent unsolved problems which are brought up by these new theoretical developments.

  1. Nuclear excitation in muonic gold

    CERN Document Server

    Robert Tissot, B; Debrunner, P; Engfer, R; Link, R; Schellenberg, L; Schneuwly, H; Walter, H K

    1973-01-01

    Energies and intensities of muonic X-rays in gold were measured at the CERN muon channel with an experimental set-up as described by Backe et al. (1972). The 2p-1s and 3d-2p transitions could only be analysed taking into account beside the static quadrupole interaction a dynamical hyperfine interaction of the 2p states, which leads to an excitation of the first four nuclear levels. The dynamical hyperfine interaction was calculated using the core excitation model (de Shalit, (1961)). (0 refs).

  2. Simulation on function mechanism of Tl(Al2CuLi) precipitate in localized corrosion of Al-Cu-Li alloys

    Institute of Scientific and Technical Information of China (English)

    LI Jin-feng; ZHENG Zi-qiao; REN Wen-da; CHEN Wen-jing; ZHAO Xu-shan; LI Shi-chen

    2006-01-01

    To clarify the corrosion mechanism associated with the precipitate of T1(Al2CuLi) in Al-Li alloys, the simulated bulk precipitate of T1 was fabricated through melting and casting. Its electrochemical behavior and coupling behavior with a(Al) in 3.5%NaCl solution were investigated. Meanwhile, the simulated Al alloy containing T1 particle was prepared and its corrosion morphology was observed. The results show that there exists a dynamic conversion corrosion mechanism associated with the precipitate of T1. At the beginning, the precipitate of T1 is anodic to the alloy base and corrosion occurs on its surface. However,during its corrosion process, its potential moves to a positive direction with immersion time increasing, due to the preferential dissolution of Li and the enrichment of Cu. As a result, the corroded T1 becomes cathodic to the alloy base at a later stage, leading to the anodic dissolution and corrosion of the alloy base at its adjacent periphery. It is suggested that the localized corrosion associated with the precipitate of T1 in Al-Li alloys is caused by the alternate anodic dissolution of the T1 precipitate and the alloy base at its adjacent periphery.

  3. The Relationship between Language Functions and Character Types in Noon val-Ghalam by Jalal Al Ahmad

    Directory of Open Access Journals (Sweden)

    Sayyed Ahmad Parsa

    2013-11-01

    Full Text Available Abstract Making harmony among language functions of story characters with their character types is one of the characteristics and advantages of modern and successful story writing. In traditional fictional literature in Iran (prose and verse, this point is not considered important and story characters, generally, speak in the voice of narrator or writer since there is the narrators statement on their speech, they are not the representative of their class and character type. Not paying attention to this subject, causes disorder in either making supposition of reality or personifying, which are both important principals of story telling. This study views from this point the story of Noon val-Ghalam of Jalal Al Ahmad who is a contemporary writer. The methodology is qualitative, and data collection is based on content–analysis and document- analysis. As Al Ahmad was one of the Iranian contemporary writers and was familiar with western and Iranian writers, it is expected that the language and way of describing story characters he made, be based on their social classes. But this study, by stating different proofs, shows that this writer ignores the relationship necessary for language functions and character type among characters in the story and because of the imposition of his knowledge, statement and political and social view, the independence of the protagonists in his story is not well-considered.  The inflection of political and social thoughts of each writer among his works, is not a shortfall by itself, but representing of speeches in protagonists, in the way which is not in harmony with their characters, underestimates them as an instrument for specific social and political representatives. This not only displays the character like a personified ideas, but also distructs processing of fictional dialogue as an important element in storytelling . Since in each language people from different social groups, use almost the same vocabularies that

  4. New Au–Cu–Al thin film shape memory alloys with tunable functional properties and high thermal stability

    International Nuclear Information System (INIS)

    An Au–Cu–Al thin film materials library prepared by combinatorial sputter-deposition was characterized by high-throughput experimentation in order to identify and assess new shape memory alloys (SMAs) in this alloy system. Automated resistance measurements during thermal cycling between −20 and 250 °C revealed a wide composition range that undergoes reversible phase transformations with martensite transformation start temperatures, reverse transformation finish temperatures and transformation hysteresis ranging from −15 to 149 °C, 5 to 185 °C and 8 to 60 K, respectively. High-throughput X-ray diffraction analysis of the materials library confirmed that the phase-transforming compositions can be attributed to the existence of the β-AuCuAl parent phase and its martensite product. The formation of large amount of phases based on face-centered cubic (Au–Cu), Al–Cu and Al–Au is responsible for limiting the range of phase-transforming compositions. Selected alloys in this system show excellent thermal cyclic stability of the phase transformation. The functional properties of these alloys, combined with the inherent properties of Au-based alloys, i.e. aesthetic value, oxidation and corrosion resistance, makes them attractive as smart materials for a wide range of applications, including applications as SMAs for elevated temperatures in harsh environment

  5. Fabrication of Al{sub 2}O{sub 3}-W Functionally Graded Materials by Slipcasting Method

    Energy Technology Data Exchange (ETDEWEB)

    Katayama, Tomoyuki; Sukenaga, Sohei; Saito, Noritaka; Nakashima, Kunihiko [Department of Materials Science and Engineering, Kyushu University, 744, Motooka, Nishiku, Fukuoka 819-0395 (Japan); Kagata, Hajime, E-mail: saito@zaiko.kyushu-u.ac.jp [Advanced Ceramic Section, TOTO Ltd., 2-1-1, Nakashima, Kokura, Kitakyushu, Fukuoka 802-8601 (Japan)

    2011-10-29

    We have successfully fabricated a functionally graded material (FGM) from tungsten and alumina powders by a slip-casting method. This FGM has applications as a sealing and conducting component for high-intensity discharge lamps (HiDLs) that have a translucent alumina envelope. Two types of W powder, with different oxidizing properties, were used as the raw powders for the Al{sub 2}O{sub 3}-W FGM. 'Oxidized W' was prepared by heat-treatment at 200 deg. C for 180 min in air. Alumina and each of the W powders were mixed in ultrapure water by ultrasonic stirring. The slurry was then cast into a cylindrical acrylic mold, which had a base of porous alumina, under controlled pressure. The green compacts were subsequently dried, and then sintered using a vacuum furnace at 1600 deg. C for a fixed time. The microstructures of the FGMs were observed by scanning electron microscopy (SEM) of the polished section. The Al{sub 2}O{sub 3}-W FGM with the 'oxidized W' powder resulted in a microscopic compositional gradient. However, the FGM with 'as-received W' showed no compositional gradient. This result was mainly attributed to the difference between the {zeta}-potentials of the W powders with the different oxidizing conditions; basically 'oxidized W' powder tends to disperse because of the larger {zeta}-potential of the oxide layer coated on the W powder core.

  6. Functional applications of Al·Al2O3 nanowires : laser assisted α-Al2O3 synthesis and fabrication of micro-/nanostructured surfaces for cell compatibility studies

    OpenAIRE

    Aktas, Oral Cenk

    2009-01-01

    Recently, one-dimensional (1D) nanostructures have attracted considerable interest of nanoscience studies as well as nanotechnology applications. Especially 1D hetero-structural nanowires with a combination of two different materials, for instance metal/metal oxide composites, hold a great potential for various photonic and electronic applications. Thus, Al·Al2O3 core-shell nanowires, which were firstly reported by Veith et al., form an interesting class of such hetero-nanostructures. This...

  7. Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation

    Indian Academy of Sciences (India)

    G A Adebayo; O Akinlade; L A Hussain

    2005-02-01

    The structures and autocorrelation functions of Al and Mg in the liquid state are investigated through the pair distribution function (), the diffusion coefficients as well as the shear viscosity via the Green{Kubo and Einstein relations. From the structure and the Enskog relation we determined the frequency of collisions of atoms in the first shell of () in the systems. We also discovered that the packing fraction of Lennard-Jones liquids should be approximately half the reduced density value. This approximation is accurate to within 99%. The temperature dependence of the pair distribution function and the atomic mean square displacement are investigated by performing simulations at various experimental temperatures and corresponding densities. The structures of the systems are affected by temperature via movements of atoms in the first minimum of (). The Lennard-Jones model shows that density dependence of the shear viscosity is in agreement with what is expected of simple liquids in the range of investigated temperatures and densities. In the gas limit, the Stoke-Einstein relation = B/2 is grossly overestimated by Lennard-Jones model. This could not be attributed to defficiencies in the model, as other investigators using first principle method could not obtain the gas limit of the Stoke-Einstein relation.

  8. Non-equilibrium vibrational and electron energy distributions functions in atmospheric nitrogen ns pulsed discharges and \\mus post-discharges: the role of electron molecule vibrational excitation scaling-laws

    CERN Document Server

    Colonna, Gianpiero; Celiberto, Roberto; Capitelli, Mario; Tennyson, Jonathan

    2015-01-01

    The formation of the electron energy distribution function in nanosecond atmospheric nitrogen discharges is investigated by means of self-consistent solution of the chemical kinetics and the Boltzmann equation for free electrons. The post-discharge phase is followed to few microseconds. The model is formulated in order to investigate the role of the cross section set, focusing on the vibrational-excitation by electron-impact through resonant channel. Four different cross section sets are considered, one based on internally consistent vibrational-excitation calculations which extend to the whole vibrational ladder, and the others obtained by applying commonly used scaling-laws.

  9. Validation of the German version of the extended ALS functional rating scale as a patient-reported outcome measure.

    Science.gov (United States)

    Abdulla, Susanne; Vielhaber, Stefan; Körner, Sonja; Machts, Judith; Heinze, Hans-Jochen; Dengler, Reinhard; Petri, Susanne

    2013-09-01

    The revised Amyotrophic Lateral Sclerosis Functional Rating Scale (ALSFRS-R) is a well-established rating instrument to assess the functional status of ALS patients. A recent innovation was the addition of three further items designed to improve its sensitivity at lower levels of physical function (ALSFRS-Extension, ALSFRS-EX). Neither the ALSFRS-R nor the ALSFRS-EX has been validated in German yet. The aim of the present study was the validation of the German version of a self-administered form of the ALSFRS-EX. Seventy-six patients participated in the study. Psychometric analysis included reliability assessment and factorial analysis. To evaluate convergent validity, correlations between ALSFRS-EX items and the MRC score, spasticity, tongue movement, pulmonary function, ALSAQ-40 and Borg dyspnoea scales (upright and supine) were performed. Internal consistency as measured by Cronbach's alpha (total scale 0.868, subscales 0.690-0.938) and corrected item to total correlations (all above 0.50) was high. Test-retest reliability assessed by Spearman's rho (0.882-0.972) and Cohen's Kappa (0.63-0.92) was also high. Principal component analysis with varimax rotation yielded a four-factor solution accounting for approximately 79% of the variance. Clinical parameters were strongly correlated with respective items and subscores of the ALSFRS-EX (muscle strength 0.568-0.833 p < 0.01; spasticity -0.236 to -0.376 p < 0.05; tongue movement 0.437-0.818 p < 0.01; pulmonary function 0.485-0.577 p < 0.01). ALSAQ-40 and Borg score correlated highly with the corresponding ALSFRS-EX items. The German self-report version of the ALSFRS-EX possesses very good psychometric properties similar to the original scale including high internal consistency and test-retest reliability as well as excellent convergent validity. PMID:23736973

  10. Theoretical research relating to excitation spectrum of furan. Application of integral direct coupled cluster linear response (direct CCLR) method; Furan no reiki supekutoru ni kansuru ronriteki kenkyu. Integral-direct Coupled Cluster Linear Response (direct CCLR) ho no tekiyo

    Energy Technology Data Exchange (ETDEWEB)

    Shigemitsu, Yasuhiro. [Nagasaki Industrial Technology Center, Nagasaki (Japan)

    1999-07-01

    heoretical researches relating to excitation spectrum of furan have been carried out for many years, and they reveal the problems that should be solved in order to predict highly reliable excitation energy. In general, it is difficult to uniformly obtain highly reliable calculation results for all excitation states since different excitation states show different electronic correlative effects. Means for obtaining the electron states in ground state and excited state and calculating the energy difference thereof is the mainstream of the theoretical calculation of the excitation energy. CASSCF/CASPT 2 developed by Roos et al. is a typical method excellent in quantitative description. Recently, the comparison between direct CCLR and CASSCF/CASPT 2 as examples for calculating the excitation spectrum of furan was carried out by using the same ground function. For Rydberg excitation, CC3, CAS, CASPT 2 show good agreement with each other. (NEDO)

  11. Electronic structure and optical properties of CdS{sub x}Se{sub 1−x} solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations

    Energy Technology Data Exchange (ETDEWEB)

    Murphy, M. W. [DESY (Deutsches Elektronen-Synchrotron), FS-PEX, Notkestrasse 85, 22607 Hamburg (Germany); Yiu, Y. M., E-mail: yyiu@uwo.ca; Sham, T. K. [Department of Chemistry, University of Western Ontario, London, ON N6A5B7 (Canada); Ward, M. J. [Cornell High Energy Synchrotron Source (CHESS), Cornell University, Ithaca, NY 14853 (United States); Liu, L. [Institute of Functional Nano and Soft Materials (FUNSOM) and Soochow University-Western University Center for Synchrotron Radiation Research, Soochow University, Suzhou, Jiangsu, 215123 (China); Hu, Y. [Canadian Light Source, University of Saskatchewan, Saskatoon, SK S7N2V3 (Canada); Zapien, J. A. [Center Of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); Liu, Yingkai [Institute of Physics and Electronic Information, Yunnan Normal University, Kunming, Yunnan, 650500 (China)

    2014-11-21

    The electronic structure and optical properties of a series of iso-electronic and iso-structural CdS{sub x}Se{sub 1−x} solid solution nanostructures have been investigated using X-ray absorption near edge structure, extended X-ray absorption fine structure, and X-ray excited optical luminescence at various absorption edges of Cd, S, and Se. It is found that the system exhibits compositions, with variable local structure in-between that of CdS and CdSe accompanied by tunable optical band gap between that of CdS and CdSe. Theoretical calculation using density functional theory has been carried out to elucidate the observations. It is also found that luminescence induced by X-ray excitation shows new optical channels not observed previously with laser excitation. The implications of these observations are discussed.

  12. Harmonically excited orbital variations

    International Nuclear Information System (INIS)

    Rephrasing the equations of motion for orbital maneuvers in terms of Lagrangian generalized coordinates instead of Newtonian rectangular cartesian coordinates can make certain harmonic terms in the orbital angular momentum vector more readily apparent. In this formulation the equations of motion adopt the form of a damped harmonic oscillator when torques are applied to the orbit in a variationally prescribed manner. The frequencies of the oscillator equation are in some ways unexpected but can nonetheless be exploited through resonant forcing functions to achieve large secular variations in the orbital elements. Two cases are discussed using a circular orbit as the control case: (1) large changes in orbital inclination achieved by harmonic excitation rather than one impulsive velocity change, and (2) periodic and secular changes to the longitude of the ascending node using both stable and unstable excitation strategies. The implications of these equations are also discussed for both artificial satellites and natural satellites. For the former, two utilitarian orbits are suggested, each exploiting a form of harmonic excitation. 5 refs

  13. Excitation functions of inelastic and transfer channels in {sup 12}C+{sup 12}C around E{sub c.m.}=32.5 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Szilner, S.; Basrak, Z. [Centre de Recherche Nucleaires and Universite Louis Pasteur, F-67037 Strasbourg Cedex 2 (France)]|[Rud/er Boskovic Institute, HR-10001 Zagreb (Croatia); Freeman, R.M.; Haas, F.; Morsad, A.; Beck, C. [Centre de Recherche Nucleaires and Universite Louis Pasteur, F-67037 Strasbourg Cedex 2 (France)

    1997-03-01

    A prominent and wide resonance centered at E{sub c.m.}=32.5 MeV has recently been found in the (0{sub 2}{sup +},0{sub 2}{sup +}) inelastic channel of the {sup 12}C+{sup 12}C reaction. It has been suggested that it corresponds to a 6{alpha}-particle-chain state in {sup 24}Mg. In the present work we study {sup 12}C+{sup 12}C excitation functions between center-of-mass energies of 30 and 35 MeV in steps of 250 keV for weakly populated outgoing channels. We present the inelastic channels to the states above the {alpha}-particle decay threshold, (0{sub 1}{sup +},0{sub 2}{sup +}), (0{sub 1}{sup +},3{sub 1}{sup {minus}}), and (0{sub 1}{sup +},4{sub 1}{sup +}), and the one- and two-nucleon transfer channels. In the inelastic and the transfer channels we observe correlated intermediate-width structures at E{sub c.m.}=31, 32.5, and 33.5 MeV, whose widths are appreciably smaller than the width measured in the (0{sub 2}{sup +},0{sub 2}{sup +}) channel. Our E{sub c.m.}=32.5 MeV angular distribution of the (0{sub 1}{sup +},0{sub 2}{sup +}) channel exhibits oscillatory behavior and, unlike that of the (0{sub 2}{sup +},0{sub 2}{sup +}) channel, does not display enhancement around {theta}{sub c.m.}=90{degree}. Data were collected via the kinematic coincidence technique. For data reduction we use a novel approach allowing for the extraction of results on nonbinary channels. {copyright} {ital 1997} {ital The American Physical Society}

  14. Excitation functions of inelastic and transfer channels in {sup 12} C+{sup 12} C around E{sub c.m.} = 32.5 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Szilner, S.; Basrak, Z.; Freeman, R.M.; Haas, F.; Beck, C. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires]|[Strasbourg-1 Univ., 67 (France); Morsad, A. [Universite Hassan II, Casablanca (Morocco). Faculte des Sciences

    1996-12-31

    A prominent and wide resonance centered at E{sub c.m.} = 32.5 MeV has recently been found in the (0{sub 2}{sup +}, 0{sub 2}{sup +}) inelastic channel of the {sup 12}C+{sup 12}C reaction. It has been suggested that it corresponds to a 6{alpha}-particle-chain state in {sup 24}Mg. In the present work we study {sup 12}C+{sup 12}C excitation functions between center-of-mass energies of 30 and 35 MeV in steps of 250 keV for weakly populated outgoing channels. We present the inelastic channels to the states above the {alpha}-particle decay threshold, (0{sub 1}{sup +},0{sub 2}{sup +}), (0{sub 1}{sup +},3{sub 1}{sup -}), and (0{sub 1}{sup +},4{sub 1}{sup 4}), and the one- and two-nucleon transfer channels. In the inelastic and the transfer channels we observe correlated intermediate-width structures at E{sub c.m.} = 31, 32.5, and 33.5 MeV, whose widths are appreciably smaller than the width measured in the (0{sub 2}{sup +},0{sub 2}{sup +}) channel. Our E{sub c.m.} = 31, 32.5, and 33.5 MeV, whose widths are appreciably smaller than the width measured in the (0{sub 2}{sup +},0{sub 2}{sup +}) channel. Our E{sub c.m.} = 32.5 MeV angular distribution of the (0{sub 1}{sup +},0{sub 2}{sup +})channel exhibits oscillatory behavior and, unlike that of the (0{sup +}{sub 2}, 0{sup +}{sub 2}) channel, does not display enhancement around {Theta}{sub c.m.} = 90 deg. Data were collected via the kinematic coincidence technique. For data reduction we use a novel approach allowing for the extraction of results on non-binary channels. (authors). 39 refs.

  15. Comment on "Nature of the Seismic Lithosphere-Asthenosphere Boundary within Normal Oceanic Mantle from High-Resolution Receiver Functions" by Olugboji et al.

    Science.gov (United States)

    Kawakatsu, Hitoshi; Abe, Yuki

    2016-08-01

    The significance of sediment reverberations on receiver functions of broadband OBS data is discussed. In particular, the data analyzed by Olugboji et al. recently in this journal show such effects which need to be carefully modeled. We also suggest that the LQ-coordinate rotation for the receiver function analysis should be avoided for OBS data.

  16. Optical excitation processes in the near band-edge region of KAlSi3O8 and NaAlSi3O8 feldspar

    DEFF Research Database (Denmark)

    Poolton, N.R.J.; Mauz, B.; Lang, A.;

    2006-01-01

    emission in the materials. Luminescence and phosphorescence excitation spectra provide additional, complementary, information regarding the excited states of the blue-emitting defects, including their transition lifetimes and decay paths. Red emission associated with Fe3+ luminescence is mostly isolated...... potentially provide one of the few routes to firmly establishing the full optical characteristics of naturally occurring wide bandgap luminescence systems, essential for exploiting their radiation dosimetry properties. (c) 2006 Elsevier Ltd. All rights reserved....

  17. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.

    Science.gov (United States)

    Shkrob, Ilya A; Glover, William J; Larsen, Ross E; Schwartz, Benjamin J

    2007-06-21

    Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Ax18 Ax18 A matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer (approximately 18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not allow for mixing of the excess

  18. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory : single-excitation configuration interaction study.

    Energy Technology Data Exchange (ETDEWEB)

    Shkrob, I. A.; Glover, W. J.; Larsen, R. E.; Schwartz, B. J.; Chemistry; Univ. of California at Los Angeles

    2007-06-21

    Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Angstrom x 18 Angstrom x 18 Angstrom matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer ({approx}18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not

  19. Microstructure and Resisting Thermal Shock Behaviors of TiC-Al2O3/Fe Functionally Graded MaterialsPrepared by SHS/PHIP

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The microstructure and composition of TiC-Al2O3/Fe functionally graded materials (FGM) prepared by self-propagating high temperature synthesis and pseudo-hot isostatic pressing (SHS/PHIP) were studied, and the resisting thermal shock behaviors were analyzed. The results show that TiC-Al2O3/Fe FGM has graded composition distribution. No cross-section crack through the layers was found in the tests of thermal shock and fatigue.

  20. The Influence of Al2O3 Powder Morphology on the Properties of Cu-Al2O3 Composites Designed for Functionally Graded Materials (FGM)

    Science.gov (United States)

    Strojny-Nędza, Agata; Pietrzak, Katarzyna; Węglewski, Witold

    2016-08-01

    In order to meet the requirements of an increased efficiency applying to modern devices and in more general terms science and technology, it is necessary to develop new materials. Combining various types of materials (such as metals and ceramics) and developing composite materials seem to be suitable solutions. One of the most interesting materials includes Cu-Al2O3 composite and gradient materials (FGMs). Due to their potential properties, copper-alumina composites could be used in aerospace industry as rocket thrusters and components in aircraft engines. The main challenge posed by copper matrix composites reinforced by aluminum oxide particles is obtaining the uniform structure with no residual porosity (existing within the area of the ceramic phase). In the present paper, Cu-Al2O3 composites (also in a gradient form) with 1, 3, and 5 vol.% of aluminum oxide were fabricated by the hot pressing and spark plasma sintering methods. Two forms of aluminum oxide (αAl2O3 powder and electrocorundum) were used as a reinforcement. Microstructural investigations revealed that near fully dense materials with low porosity and a clear interface between the metal matrix and ceramics were obtained in the case of the SPS method. In this paper, the properties (mechanical, thermal, and tribological) of composite materials were also collected and compared. Technological tests were preceded by finite element method analyses of thermal stresses generated in the gradient structure, and additionally, the role of porosity in the formation process of composite properties was modeled. Based on the said modeling, technological conditions for obtaining FGMs were proposed.

  1. The Influence of Al2O3 Powder Morphology on the Properties of Cu-Al2O3 Composites Designed for Functionally Graded Materials (FGM)

    Science.gov (United States)

    Strojny-Nędza, Agata; Pietrzak, Katarzyna; Węglewski, Witold

    2016-07-01

    In order to meet the requirements of an increased efficiency applying to modern devices and in more general terms science and technology, it is necessary to develop new materials. Combining various types of materials (such as metals and ceramics) and developing composite materials seem to be suitable solutions. One of the most interesting materials includes Cu-Al2O3 composite and gradient materials (FGMs). Due to their potential properties, copper-alumina composites could be used in aerospace industry as rocket thrusters and components in aircraft engines. The main challenge posed by copper matrix composites reinforced by aluminum oxide particles is obtaining the uniform structure with no residual porosity (existing within the area of the ceramic phase). In the present paper, Cu-Al2O3 composites (also in a gradient form) with 1, 3, and 5 vol.% of aluminum oxide were fabricated by the hot pressing and spark plasma sintering methods. Two forms of aluminum oxide (αAl2O3 powder and electrocorundum) were used as a reinforcement. Microstructural investigations revealed that near fully dense materials with low porosity and a clear interface between the metal matrix and ceramics were obtained in the case of the SPS method. In this paper, the properties (mechanical, thermal, and tribological) of composite materials were also collected and compared. Technological tests were preceded by finite element method analyses of thermal stresses generated in the gradient structure, and additionally, the role of porosity in the formation process of composite properties was modeled. Based on the said modeling, technological conditions for obtaining FGMs were proposed.

  2. Circadian regulation of human cortical excitability.

    Science.gov (United States)

    Ly, Julien Q M; Gaggioni, Giulia; Chellappa, Sarah L; Papachilleos, Soterios; Brzozowski, Alexandre; Borsu, Chloé; Rosanova, Mario; Sarasso, Simone; Middleton, Benita; Luxen, André; Archer, Simon N; Phillips, Christophe; Dijk, Derk-Jan; Maquet, Pierre; Massimini, Marcello; Vandewalle, Gilles

    2016-01-01

    Prolonged wakefulness alters cortical excitability, which is essential for proper brain function and cognition. However, besides prior wakefulness, brain function and cognition are also affected by circadian rhythmicity. Whether the regulation of cognition involves a circadian impact on cortical excitability is unknown. Here, we assessed cortical excitability from scalp electroencephalography (EEG) responses to transcranial magnetic stimulation in 22 participants during 29 h of wakefulness under constant conditions. Data reveal robust circadian dynamics of cortical excitability that are strongest in those individuals with highest endocrine markers of circadian amplitude. In addition, the time course of cortical excitability correlates with changes in EEG synchronization and cognitive performance. These results demonstrate that the crucial factor for cortical excitability, and basic brain function in general, is the balance between circadian rhythmicity and sleep need, rather than sleep homoeostasis alone. These findings have implications for clinical applications such as non-invasive brain stimulation in neurorehabilitation. PMID:27339884

  3. Adsorption of carbon dioxide (CO2) at S functionalized boron nitride (BN) and aluminum nitride (AlN) nanotubes (9, 0): A quantum chemical investigation

    Science.gov (United States)

    Najafi, Meysam

    2016-10-01

    We employed density functional theory to characterize CO2 adsorption on BNNT and AlNNT surfaces. The effects of S functionalization on the adsorption of CO2 gas on BNNT and AlNNT surfaces were investigated. Results reveal that adsorptions of CO2 on studied nanotubes were exothermic and experimentally possible from the energetic viewpoint. Results show that, Ead values of CO2 on AlNNT surface were more negative than corresponding values of BNNT. Results reveal that, S functionalization of studied nanotubes causes an increase in the absolute values of Ead of CO2 on surface of studied nanotubes. These results show that, there are good linearity dependencies between Ead and orbital energy values of studied nanotubes. Therefore we can conclude the Ead and orbital energy values are highly sensitive to the adsorption process which these may be used for the selection the suitable nanotubes with enhanced CO2 adsorption potential.

  4. New measurements and evaluation of excitation functions for (p,xn), (p,pxn) and (p,2pxn) reactions on {sup 133}Cs up to 70 MeV proton energy

    Energy Technology Data Exchange (ETDEWEB)

    Tarkanyi, F. [Institute of Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), 4026 Debrecen, Bem ter 18/c (Hungary); Hermanne, A. [Vrije Universiteit Brussel (VUB), 1090 Brussels (Belgium); Takacs, S.; Ditroi, F. [Institute of Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), 4026 Debrecen, Bem ter 18/c (Hungary); Kiraly, B. [Institute of Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), 4026 Debrecen, Bem ter 18/c (Hungary)], E-mail: kiralyb@atomki.hu; Yamazaki, H.; Baba, M.; Mohammadi, A. [Cyclotron and Radioisotope Center (CYRIC), Tohoku University, Sendai 980-8578 (Japan); Ignatyuk, A.V. [Institute of Physics and Power Engineering (IPPE), Obninsk 249020 (Russian Federation)

    2010-01-15

    Cross sections for production of the therapeutic radioisotope {sup 131}Cs via the {sup 133}Cs(p,3n){sup 131}Ba{yields}{sup 131}Cs route were investigated at cyclotrons. Excitation functions of the {sup 133}Cs(p,x){sup 133m,133mg,131mg,129g,129m,128}Ba, {sup 132,129cum,127cum}Cs and {sup 129m(ind),127cum,125cum}Xe nuclear reactions were measured up to 70 MeV proton energy. The experimental data were compared to the results of model calculations performed by means of ALICE-IPPE, EMPIRE-II and TALYS computer codes. Good overall agreement was observed. On the basis of the measured excitation functions integral yields were deduced. Charged particle production routes of {sup 131}Cs are discussed.

  5. Excitation function of sup 1 sup 2 sup 2 Te(d, n) sup 1 sup 2 sup 3 I nuclear reaction: production of sup 1 sup 2 sup 3 I at a low energy cyclotron

    CERN Document Server

    Takács, S; Szelecsenyi, F; Kovács, Z; Tarkanyi, F; Sonck, M; Hermanne, A

    1999-01-01

    The excitation function of the sup 1 sup 2 sup 2 Te(d, n) sup 1 sup 2 sup 3 I nuclear reaction has been measured from threshold up to 21 MeV by the stacked foil irradiation technique. Good agreement was obtained with the results of the recent model calculations but an energy shift of 2 MeV to lower energy can be seen when comparing with cross section measured earlier. Integral yields have been deduced from the measured excitation function and have been compared with experimental thick target yields found in the literature. A comparison of the yields of the proton and deuteron induced reactions for production of sup 1 sup 2 sup 3 I is given.

  6. Centrifugal casting processes of manufacturing in situ functionally gradient composite materials of Al-19Si-5Mg alloy

    Institute of Scientific and Technical Information of China (English)

    XIE Yong; LIU Changming; ZHAI Yanbo; WANG Kai; LING Xuedong

    2009-01-01

    Cylindrical components of in situ functionally gradient composite materials of Al-19Si-5Mg alloy were manufactured by centrifugal casting. Microstructure characteristics of the manufactured components were observed and the effects of the used process factors on these character-istics were analyzed. The results of observations shows that, in thickness, the components possess microstructures accumulating lots of Mg2Si particles and a portion of primary silicon particles in the inner layer, a little Mg2Si and primary silicon particles in the outer layer, and without any Mg2Si and primary silicon particle in the middle layer. The results of the analysis indicate that the rotation rate of centrifugal casting, mould temperature, and melt pouring temperature have evidently affected the accumulation of the second phase particles. Also, the higher the centrifugal rotation rate, mould temperature, and melt pouring temperature are, the more evident in the inner layer the degree of accumulation of Mg2Si and primary silicon particles is.

  7. Structural and functional properties of Al:ZnO thin films grown by Pulsed Laser Deposition at room temperature

    International Nuclear Information System (INIS)

    Current research on transparent conductive oxides (TCOs) is focusing on indium-free TCOs, such as Al-doped ZnO (AZO), as an alternative to indium–tin oxide. In this work, AZO thin films were grown by Pulsed Laser Deposition at room temperature in oxygen atmosphere. The O2 pressure was varied from 0.01 Pa to 10 Pa, highlighting the effects of defect formation and oxygen vacancies on the film properties. Structural properties were characterized by X-ray diffraction and Scanning Electron Microscopy, while functional properties were characterized by measurement of electrical conductivity, Hall mobility, carrier density and optical transmission. At an optimal deposition pressure of 2 Pa, optical transparency in the visible range and minimum resistivity (4.5 ∙ 10−4 Ω cm) were found, comparable to state-of-the-art TCOs. Mean value of visible transparency was shown to increase with increasing pressure, up to 88% at a deposition pressure of 10 Pa.

  8. A Density Functional Theory Study of Codoping Characteristics of Sulfur with Alkaline Earth in Delafossite CuAlO2

    Science.gov (United States)

    Liu, Qi-Jun; Qin, Han; Liu, Zheng-Tang

    2016-04-01

    The structural, electronic properties and formation energies of sulfur and alkaline earth codoped delafossite CuAlO2 have been investigated using the first-principles density functional theory calculations. Our results reveal that the volume of codoping systems increases with the increasing atomic radius of metal atoms. The formation energies under different growth conditions have been calculated, showing that the codoping systems are formed easily under O-rich growth conditions. Electronic band structures and density of states have been obtained. The decreased bandgaps, enhanced covalence and appearance of electron acceptors after codoping are all good for p-type conductivity. Supported by the National Natural Science Foundation of China under Grant Nos. 11347199, 51402244, and 11547311, the Specialized Research Fund for Doctoral Program of Higher Education of China under Grant No. 20130184120028, the Fundamental Research Fund for the Central Universities, China under Grant Nos. 2682014CX084, 2682014ZT30, and 2682014ZT31, and the fund of the State Key Laboratory of Solidification Processing in NWPU under Grant No. SKLSP201511

  9. Differential modulation of changes in hippocampal-septal synaptic excitability by the amygdala as a function of either elemental or contextual fear conditioning in mice.

    Science.gov (United States)

    Desmedt, A; Garcia, R; Jaffard, R

    1998-01-01

    Recent data obtained using a classic fear conditioning paradigm showed a dissociation between the retention of associations relative to contextual information (dependent on the hippocampal formation) and the retention of elemental associations (dependent on the amygdala). Furthermore, it was reported that conditioned emotional responses (CERs) could be dissociated from the recollection of the learning experience (declarative memory) in humans and from modifications of the hippocampal-septal excitability in animals. Our aim was to determine whether these two systems ("behavioral expression" system and "factual memory" system) interact by examining the consequences of amygdalar lesions (1) on the modifications of hippocampal-septal excitability and (2) on the behavioral expression of fear (freezing) resulting from an aversive conditioning during reexposure to conditional stimuli (CSs). During conditioning, to modulate the predictive nature of the context and of a discrete stimulus (tone) on the unconditional stimulus (US) occurrence, the phasic discrete CS was paired with the US or randomly distributed with regard to the US. After the lesion, the CER was dramatically reduced during reexposure to the CSs, whatever the type of acquisition. However, the changes in hippocampal-septal excitability persisted but were altered. For controls, a decrease in septal excitability was observed during reexposure to the conditioning context only for the "unpaired group" (predictive context case). Conversely, among lesioned subjects this decrease was observed in the "paired group" (predictive discrete CS case), whereas this decrease was significantly reduced in the unpaired group with respect to the matched control group. The amplitude and the direction of these modifications suggest a differential modulation of hippocampal-septal excitability by the amygdala to amplify the contribution of the more predictive association signaling the occurrence of the aversive event.

  10. Proton induced reactions on Ti, V, Mn, Fe, Co and Ni. Measurement and hybrid model analysis of integral excitation functions and their application in model calculation for the production of cosmogenic nuclides

    International Nuclear Information System (INIS)

    By means of the stacked foil technique 67 excitation functions of p induced reactions on the target elements Ti, V, Mn, Fe, Co, and Ni were measured in the energy range between 45 and 200 MeV. For residual nuclei with 42 <= A <= 60 and half-lives between 12 hours and 5.26 years cross sections could be determined whereby reactions of the type (p, n) to (p, 8p9n) contributed. On the base of the cross sections determined in this theses (together with the data of selected other authors) at set of cosmochemically relevant excitation functions for the description of the interaction of galactic protons with matter was established up to the GeV region, and model calculations for the production of cosmogenic nuclides in meteorites and cosmic dust were performed. For this depth dependent fluxes of galactic protons in meteorites were calculated, and production rates of radionuclides were determined from theses fluxes and the new excitation functions. (orig./HSI)

  11. Evaluation of thermal resistance constitution for packaged AlGaN/GaN high electron mobility transistors by structure function method

    Institute of Scientific and Technical Information of China (English)

    Zhang Guang-Chen; Feng Shi-Wei; Zhou Zhou; Li Jing-Wan; Guo Chun-Sheng

    2011-01-01

    The evaluation of thermal resistance constitution for packaged AlGaN/GaN high electron mobility transistor (HEMT) by structure function method is proposed in this paper. The evaluation is based on the transient heating measurement of the AlGaN/GaN HEMT by pulsed electrical temperature sensitive parameter method. The extracted chip-level and package-level thermal resistances of the packaged multi-finger AlGaN/GaN HEMT with 400-μn SiC substrate are 22.5 K/W and 7.2 K/W respectively, which provides a non-invasive method to evaluate the chip-level thermal resistance of packaged AlGaN/GaN HEMTs. It is also experimentally proved that the extraction of the chip-level thermal resistance by this proposed method is not influenced by package form of the tested device and temperature boundary condition of measurement stage.

  12. Thermoluminescence excitation spectroscopy: A versatile technique to study persistent luminescence phosphors

    Energy Technology Data Exchange (ETDEWEB)

    Bos, Adrie J.J., E-mail: a.j.j.bos@tudelft.n [Delft University of Technology, Faculty of Applied Sciences, Mekelweg 15, 2629 JB Delft (Netherlands); Duijvenvoorde, Ronald M. van; Kolk, Erik van der [Delft University of Technology, Faculty of Applied Sciences, Mekelweg 15, 2629 JB Delft (Netherlands); Drozdowski, Winicjusz [Nicholas Copernicus University, Institute of Physics, Grudziadzka 5, PL-87100 Torun (Poland); Dorenbos, Pieter [Delft University of Technology, Faculty of Applied Sciences, Mekelweg 15, 2629 JB Delft (Netherlands)

    2011-07-15

    A versatile new facility to study photoionization processes in impurity doped compounds is presented. In this new facility monochromatic light is coupled to a thermoluminescence reader, enabling a fully automated recording of glow curves as a function of photon excitation wavelength. It provides detailed information on the mechanism of trap filling preceding persistent luminescence. The technique is first demonstrated with a study on Lu{sub 2}SiO{sub 5}:Ce{sup 3+} and then applied to commercial modern day double lanthanide doped SrAl{sub 2}O{sub 4}:Eu{sup 2+},Dy{sup 3+}, Sr{sub 4}Al{sub 14}O{sub 25}:Eu{sup 2+},Dy{sup 3+}, CaAl{sub 2}O{sub 4}:Eu{sup 2+},Nd{sup 3+}; and to the classical ZnS:Cu{sup +} persistent luminescence phosphors. The presented data provide new insight into the mechanism of persistent luminescence. - Highlights: {yields} New set-up for measuring glow curves as a function of photon excitation wavelength. {yields} TL excitation spectra for Eu{sup 2+} doped persistent luminescence phosphors are shown. {yields} Eu{sup 2+} is the source of electrons liberated during daylight excitation.

  13. The first quadrupole excitations in spherical nuclei and nuclear pairing

    Directory of Open Access Journals (Sweden)

    Saperstein E. E.

    2012-12-01

    Full Text Available Excitation energies and transition probabilities of the first 2+ excitations in even lead, tin and nickel isotopes are calculated within the self-consistent Theory of Finite Fermi Systems based on the Energy Density Functional by Fayans et al. A reasonable agreement with available experimental data is obtained. The effect of the density dependence of the effective pairing interaction is analyzed in detail by comparing results obtained with volume and surface pairing. The effect is found to be noticeable, especially for the 2+-energies which are systematically higher at 200–300 keV for the volume paring as compared with the surface pairing case, the latterbeing in a better agreement with the data.

  14. Effects of aerobic exercise therapy and cognitive behavioural therapy on functioning and quality of life in amyotrophic lateral sclerosis: protocol of the FACTS-2-ALS trial

    Directory of Open Access Journals (Sweden)

    van de Weerd Margreet GH

    2011-06-01

    Full Text Available Abstract Background Amyotrophic lateral sclerosis (ALS is a fatal progressive neurodegenerative disorder affecting motor neurons in the spinal cord, brainstem and motor cortex, leading to muscle weakness. Muscle weakness may result in the avoidance of physical activity, which exacerbates disuse weakness and cardiovascular deconditioning. The impact of the grave prognosis may result in depressive symptoms and hopelessness. Since there is no cure for ALS, optimal treatment is based on symptom management and preservation of quality of life (QoL, provided in a multidisciplinary setting. Two distinctly different therapeutic interventions may be effective to improve or preserve daily functioning and QoL at the highest achievable level: aerobic exercise therapy (AET to maintain or enhance functional capacity and cognitive behavioural therapy (CBT to improve coping style and cognitions in patients with ALS. However, evidence to support either approach is still insufficient, and the underlying mechanisms of the approaches remain poorly understood. The primary aim of the FACTS-2-ALS trial is to study the effects of AET and CBT, in addition to usual care, compared to usual care alone, on functioning and QoL in patients with ALS. Methods / Design A multicentre, single-blinded, randomized controlled trial with a postponed information model will be conducted. A sample of 120 patients with ALS (1 month post diagnosis will be recruited from 3 university hospitals and 1 rehabilitation centre. Patients will be randomized to one of three groups i.e. (1 AET + usual care, (2 CBT + usual care, (3 Usual care. AET consists of a 16-week aerobic exercise programme, on 3 days a week. CBT consists of individual psychological support of patients in 5 to 10 sessions over a 16-week period. QoL, functioning and secondary outcome measures will be assessed at baseline, immediately post intervention and at 3- and 6-months follow-up. Discussion The FACTS-2-ALS study is the first

  15. Field-induced doping-mediated tunability in work function of Al-doped ZnO: Kelvin probe force microscopy and first-principle theory

    Science.gov (United States)

    Kumar, Mohit; Mookerjee, Sumit; Som, Tapobrata

    2016-09-01

    We demonstrate that the work function of Al-doped ZnO (AZO) can be tuned externally by applying an electric field. Our experimental investigations using Kelvin probe force microscopy show that by applying a positive or negative tip bias, the work function of AZO film can be enhanced or reduced, which corroborates well with the observed charge transport using conductive atomic force microscopy. These findings are further confirmed by calculations based on first-principles theory. Tuning the work function of AZO by applying an external electric field is not only important to control the charge transport across it, but also to design an Ohmic contact for advanced functional devices.

  16. Effect of bi-layer ratio in ZnO/Al2O3 multilayers on microstructure and functional properties of ZnO nanocrystals embedded in Al2O3 matrix

    Science.gov (United States)

    Sekhar, K. C.; Levichev, S.; Buljan, M.; Bernstorff, S.; Kamakshi, Koppole; Chahboun, A.; Almeida, A.; Agostinho Moreira, J.; Pereira, M.; Gomes, M. J. M.

    2014-04-01

    Zinc oxide (ZnO) nanocrystals (NCs) embedded in alumina (Al2O3) matrix were produced via rapid thermal annealing (RTA) of pulsed laser deposited ZnO/Al2O3 multilayered nanostructures. The effect of the thickness ratio ( R) between Al2O3 and ZnO in one bi-layer on the microstructure and functional properties of NCs has been investigated. Grazing incidence small angle X-ray scattering confirmed the formation of nanocrystals after RTA. Grazing incidence wide angle X-ray scattering studies revealed that ZnO NCs have a high crystalline quality with (100) as preferred orientation. Tensile strain of NCs decreases with increasing R and is correlated to the distribution of NCs. From Raman analysis, it is noticed that the phonon frequency of the E2 mode, related to the ZnO wurtzite phase, in NCs is shifted towards that of bulk ZnO with increasing R. Photoluminescence studies revealed that the near edge peak position shifts from 382 nm to 371 nm as the ratio R changes from 1.5 to 4 and is attributed to the strain effect. The intensity of emission in the yellow-green region due to defects decreases significantly with increasing R. Current-voltage ( I- V) characteristics of Al/ZnO NCs embedded in Al2O3/n-Si (100)/Al have shown a hysteresis behavior. The increasing width of the hysteresis with increasing R revealed that the origin of the hysteresis might be due to the existence of polar surface charges on well-separated NCs. The high-resistance and low-resistance states in I- V hysteresis curves seem to be governed by Fowler-Nordheim tunneling and Schottky emission mechanisms, respectively.

  17. Equilibrium structure and Ti-catalyzed H2 desorption in NaAlH4 nano-particles from density functional theory

    DEFF Research Database (Denmark)

    Vegge, T.

    2006-01-01

    the kinetics significantly, the physical understanding remains elusive. Density functional theory is used to calculate the energy of the potential low energy surfaces of NaAlH4 to establish the equilibrium particle shape, and furthermore to determine the deposition energy of Ti/TiH2 and the substitutional...

  18. Adsorption properties of CO, H2 and CH4 over Pd/γ-Al2O3 catalyst: A density functional study

    Science.gov (United States)

    Song, Zijian; Wang, Ben; Yu, Jie; Ma, Chuan; Qu, Qinggong; Zeng, Zhao; Xiang, Jun; Hu, Song; Sun, Lushi

    2016-11-01

    Density functional theory (DFT) calculations were employed to investigate the adsorption characteristics of carbon monoxide (CO), hydrogen (H2), and methane (CH4) on the surface of clean γ-Al2O3 and Pd supported γ-Al2O3, which is of significant for catalytic combustion. The adsorption intensities of the three gas molecules in pure γ-Al2O3 (1 1 0) and Pd/γ-Al2O3 (1 1 0) were in the order of CO > H2 > CH4. The corresponding adsorption energies on the Pd/γ-Al2O3 (1 1 0) surface were at least three times higher than those on γ-Al2O3 (1 1 0). Anlysis of Mulliken population and partial density of states (PDOS) showed that the adsorption mechanisms were as follow: (a) CO stably adsorbed on the bridge site of dimer Pd with two Csbnd Pd bonds because of charges transfer from the surface to CO, and the triple bond (Ctbnd O) was broken to a double bond (Cdbnd O); (b) H2 was dissociated into hydrogen atoms on the dimer Pd and produced a stable planar configuration; and (c) the tetrahedral structure of CH4 was destroyed on the surface and formed a sbnd CH3 species bonded to the Pd atom, which contributes to the orbital hybridization between C and Pd atoms.

  19. Tunnel spin injection into graphene using Al{sub 2}O{sub 3} barrier grown by atomic layer deposition on functionalized graphene surface

    Energy Technology Data Exchange (ETDEWEB)

    Yamaguchi, Takehiro, E-mail: yamatake@iis.u-tokyo.ac.jp [Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Masubuchi, Satoru [Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Institute for Nano Quantum Information Electronics, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Iguchi, Kazuyuki [Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Moriya, Rai, E-mail: moriyar@iis.u-tokyo.ac.jp [Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Machida, Tomoki [Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Institute for Nano Quantum Information Electronics, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi 332-0012 (Japan)

    2012-03-15

    We demonstrate electrical tunnel spin injection from a ferromagnet to graphene through a high-quality Al{sub 2}O{sub 3} grown by atomic layer deposition (ALD). The graphene surface is functionalized with a self-assembled monolayer of 3,4,9,10-perylene tetracarboxylic acid (PTCA) to promote adhesion and growth of Al{sub 2}O{sub 3} with a smooth surface. Using this composite tunnel barrier of ALD-Al{sub 2}O{sub 3} and PTCA, a spin injection signal of {approx}30 {Omega} has been observed from non-local magnetoresistance measurements at 45 K, revealing potentially high performance of ALD-Al{sub 2}O{sub 3}/PTCA tunnel barrier for spin injection into graphene. - Highlights: Black-Right-Pointing-Pointer Graphene spin-valve devices using Ni{sub 81}Fe{sub 19}/Al{sub 2}O{sub 3} electrodes are fabricated. Black-Right-Pointing-Pointer Atomic layer deposition (ALD) is used to fabricate Al{sub 2}O{sub 3} tunnel barrier. Black-Right-Pointing-Pointer Graphene surface is terminated with a 3,4,9,10-perylene tetracarboxylic acid (PTCA). Black-Right-Pointing-Pointer Non-local magneto-resistance (MR) as large as 30 {Omega} is demonstrated. Black-Right-Pointing-Pointer Tunnel spin injection into the graphene is achieved with ALD-grown tunnel barrier.

  20. Si-doped AlGaAs/GaAs(6 3 1)A heterostructures grown by MBE as a function of the As-pressure

    Science.gov (United States)

    Méndez-García, Víctor-Hugo; Shimomura, S.; Gorbatchev, A. Yu.; Cruz-Hernández, E.; Vázquez-Cortés, D.

    2015-09-01

    The effects of doping with silicon (Si) AlGaAs layers grown by molecular beam epitaxy on GaAs (6 3 1)-oriented substrates as a function of the arsenic pressure (PAs) is presented and compared with layers grown on (1 0 0) oriented substrates. The surface texture of the AlGaAs (6 3 1) films is composed by nanogrooves, whose dimensions depend on PAs. On the contrary, the MBE growth on the (1 0 0) plane resulted on rough surfaces, without evidence of formation of terraces. Mobility and carrier density of AlGaAs:Si layers grown on substrates (6 3 1) were studied as a function of PAs. The doping type conversion from p-type to n-type as a function of the As pressure is corroborated for high index samples. All the films grown on (1 0 0) exhibited silicon n-type doping. These observations were related with the amphotericity of Si, where it acts as a donor impurity occupying Al or Ga-sites or as an acceptor when it takes an As-site, depending on the competition that the Si atoms encounters with As for any of these sites. The acceptor and donor lines close to the AlGaAs transition observed by photoluminescence spectroscopy (PL) were affected by the incorporation of Si. When increasing PAs the energy of the main PL peak is redshifted for n-type AlGaAs layers, but it is shifted back towards high energy once the conduction type conversion takes place. X-ray diffraction patterns revealed high crystalline quality for samples grown at the highest PAs.

  1. Atomic to Nanoscale Investigation of Functionalities of an Al2O3 Coating Layer on a Cathode for Enhanced Battery Performance

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Pengfei; Zheng, Jianming; Zhang, Xiaofeng; Xu, Rui; Amine, Khalil; Xiao, J; Zhang, Ji-Guang; Wang, Chong-Min

    2016-02-09

    Surface coating has been identified as an effective approach for enhancing the capacity retention of layered structure cathode. However, the underlying operating mechanism of such a thin coating layer, in terms of surface chemical functionality and capacity retention, remains unclear. In this work, we use aberration-corrected scanning transmission electron microscopy and high-efficiency spectroscopy to probe the delicate functioning mechanism of an Al2O3 coating layer on a Li1.2Ni0.2Mn0.6O2 cathode. We discovered that in terms of surface chemical function, the Al2O3 coating suppresses the side reaction between the cathode and the electrolyte during battery cycling. At the same time, the Al2O3 coating layer also eliminates the chemical reduction of Mn from the cathode particle surface, therefore preventing the dissolution of the reduced Mn into the electrolyte. In terms of structural stability, we found that the Al2O3 coating layer can mitigate the layer to spinel phase transformation, which otherwise will be initiated from the particle surface and propagate toward the interior of the particle with the progression of battery cycling. The atomic to nanoscale effects of the coating layer observed here provide insight into the optimized design of a coating layer on a cathode to enhance the battery properties.

  2. Lifetime of electronic excitations in metal nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Quijada, M; Diez Muino, R; Echenique, P M [Centro de Fisica de Materiales CFM-Materials Physics Center MPC, Centro Mixto CSIC-UPV/EHU, Edificio Korta, Avenida de Tolosa 72, 20018 San Sebastian (Spain); Borisov, A G; Alonso, J A, E-mail: rdm@ehu.e [Donostia International Physics Center DIPC, P Manuel de Lardizabal 4, 20018 San Sebastian (Spain)

    2010-05-15

    Electronic excitations in metal particles with sizes up to a few nanometers are shown to have a one-electron character when a laser pulse is applied off the plasmon resonance. The calculated lifetimes of these excitations are in the femtosecond timescale but their values are substantially different from those in bulk. This deviation can be explained from the large weight of the excitation wave function in the nanoparticle surface region, where dynamic screening is significantly reduced. The well-known quadratic dependence of the lifetime with the excitation energy in bulk breaks down in these finite-size systems.

  3. Multi-frequency excitation

    KAUST Repository

    Younis, Mohammad I.

    2016-03-10

    Embodiments of multi-frequency excitation are described. In various embodiments, a natural frequency of a device may be determined. In turn, a first voltage amplitude and first fixed frequency of a first source of excitation can be selected for the device based on the natural frequency. Additionally, a second voltage amplitude of a second source of excitation can be selected for the device, and the first and second sources of excitation can be applied to the device. After applying the first and second sources of excitation, a frequency of the second source of excitation can be swept. Using the methods of multi- frequency excitation described herein, new operating frequencies, operating frequency ranges, resonance frequencies, resonance frequency ranges, and/or resonance responses can be achieved for devices and systems.

  4. The use of transgenic mouse models to reveal the functions of Ca² ⁺ buffer proteins in excitable cells

    OpenAIRE

    Schwaller, Beat

    2012-01-01

    Background Cytosolic Ca² ⁺ buffers are members of the large family of Ca² ⁺-binding proteins and are essential components of the Ca² ⁺ signaling toolkit implicated in the precise regulation of intracellular Ca² ⁺ signals. Their physiological role in excitable cells has been investigated in vivo by analyzing the phenotype of mice either lacking one of the Ca² ⁺ buffers or mice with ectopic expression.Scope of Review In this review, results obtained with knockout mice for the three most promine...

  5. GAMA/WiggleZ: The 1.4GHz radio luminosity functions of high- and low-excitation radio galaxies and their redshift evolution to z=0.75

    CERN Document Server

    Pracy, Michael; Sadler, Elaine; Croom, Scott; Baldry, Ivan; Bland-Hawthorn, Joss; Brough, Sarah; Brown, Michael; Couch, Warrick; Davis, Tamara; Drinkwater, Michael; Hopkins, Andrew; Jarvis, Matt; Jelliffe, Ben; Jurek, Russell; Loveday, Jon; Pimbblet, Kevin; Prescott, Matt; Wisniosk, Emily; Woods, David

    2016-01-01

    We present radio Active Galactic Nuclei (AGN) luminosity functions over the redshift range 0.005 < z < 0.75. The sample from which the luminosity functions are constructed is an optical spectroscopic survey of radio galaxies, identified from matched Faint Images of the Radio Sky at Twenty-cm survey (FIRST) sources and Sloan Digital Sky Survey (SDSS) images.The radio AGN are separated into Low Excitation Radio Galaxies (LERGs) and High Excitation Radio Galaxies (HERGs) using the optical spectra. We derive radio luminosity functions for LERGs and HERGs separately in the three redshift bins (0.005 < z < 0.3, 0.3 < z < 0.5 and 0.5 < z <0.75). The radio luminosity functions can be well described by a double power-law. Assuming this double power-law shape the LERG population displays little or no evolution over this redshift range evolving as ~$(1+z)^{0.06}$ assuming pure density evolution or ~ $(1+z)^{0.46}$ assuming pure luminosity evolution. In contrast, the HERG population evolves more r...

  6. Metal-insulator transition at the LaAlO3/SrTiO3 interface revisited: A hybrid functional study

    KAUST Repository

    Cossu, F.

    2013-07-17

    We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid functional to determine the electronic structure. This approach offers the distinct advantage of accessing both the metallic and insulating multilayers on a parameter-free equal footing. As compared to calculations based on semilocal GGA functionals, our hybrid functional calculations lead to a considerably increased band gap for the insulating systems. The details of the electronic structure show substantial deviations from those obtained by GGA calculations. This casts severe doubts on all previous results based on semilocal functionals. In particular, corrections using rigid band shifts (“scissors operator”) cannot lead to valid results.

  7. Ultrasensitive detection of Hg{sup 2+} using oligonucleotide-functionalized AlGaN/GaN high electron mobility transistor

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Junjie [Key Laboratory of Ion Beam Bioengineering, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031 (China); Division of Nanobiomedicine, Key Laboratory for Nano-Bio Interface Research, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215123 (China); Li, Jiadong; Miao, Bin; Wu, Dongmin, E-mail: dmwu2008@sinano.ac.cn [i-Lab, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215125 (China); Key Laboratory of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215123 (China); Wang, Jine; Pei, Renjun, E-mail: rjpei2011@sinano.ac.cn [Division of Nanobiomedicine, Key Laboratory for Nano-Bio Interface Research, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215123 (China); Wu, Zhengyan, E-mail: zywu@ipp.ac.cn [Key Laboratory of Ion Beam Bioengineering, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031 (China)

    2014-08-25

    An oligonucleotide-functionalized ion sensitive AlGaN/GaN high electron mobility transistor (HEMT) was fabricated to detect trace amounts of Hg{sup 2+}. The advantages of ion sensitive AlGaN/GaN HEMT and highly specific binding interaction between Hg{sup 2+} and thymines were combined. The current response of this Hg{sup 2+} ultrasensitive transistor was characterized. The current increased due to the accumulation of Hg{sup 2+} ions on the surface by the highly specific thymine-Hg{sup 2+}-thymine recognition. The dynamic linear range for Hg{sup 2+} detection has been determined in the concentrations from 10{sup −14} to 10{sup −8} M and a detection limit below 10{sup −14} M level was estimated, which is the best result of AlGaN/GaN HEMT biosensors for Hg{sup 2+} detection till now.

  8. Oxidation of MCrAlY bonding layers of thermal insulation coatings as a function of production parameters and alloy composition

    International Nuclear Information System (INIS)

    The oxidation behaviour of intermediate or bonding layers on a given gas turbine material (IN 100) is reported. The layers were brought onto the base material by plasma arc spraying in free air or controlled atmosphere, and consisted of spray powders of different aluminium content (Co-31 Ni-21Cr8Al0.5Y; Co-33Ni-21Cr-16Al0.5Y; composite powder with a Ni-19 Cr alloy core and 6% Al cladding). These bonding layers received a ceramic cover (ZrO2 + 7% of Y2O3) to serve as a thermal insulation coating. The oxidation behaviour of the bonding layers were analysed as a function of different spray powders, spraying techniques, surface roughness of bonding layer, and thickness of insulation coating or bonding layer. (MM)

  9. Doubly excited triplet states of highly stripped ions

    International Nuclear Information System (INIS)

    Transition energies, Coulomb repulsions and effective quantum numbers have been calculated for the doubly excited Nsnp: 3P0 (for N=2, n=N,..,5); Nsnd: 3De (for N=2, n=N+1,..,5) and Npnd: 3F0 (for N=2, n=N+1,..,5) states for the highly stripped ions Na9+,Mg10+,Al11+,Si12+,P13+ and S14+. Time-dependent perturbation theory has been applied to calculate such transitions properties. A time-dependent harmonic perturbation causes simultaneous excitation of both the electrons with a change of spin state. The doubly excited energy levels and the analytic representation of their wave functions are obtained by identifying the poles of an appropriately constructed linearized variational functional with respect to driving frequency. Most of the results are new. The transition energies and effective quantum numbers of 2s2p: 3P0 states of all the ions agree well with the only available experimental data. (orig.)

  10. Ultra-sensitive film sensor based on Al2O3-Au nanoparticles supported on PDDA-functionalized graphene for the determination of acetaminophen.

    Science.gov (United States)

    Li, Jianbo; Sun, Weiyan; Wang, Xiaojiao; Duan, Huimin; Wang, Yanhui; Sun, Yuanling; Ding, Chaofan; Luo, Chuannan

    2016-08-01

    An electrochemical sensor of acetaminophen based on poly(diallyldimethylammonium chloride) (PDDA)-functionalized reduced graphene-loaded Al2O3-Au nanoparticles coated onto glassy carbon electrode (Al2O3-Au/PDDA/reduced graphene oxide (rGO)/glass carbon electrode (GCE)) were prepared by layer self-assembly technique. The as-prepared electrode-modified materials were characterized by scanning electron microscopy, X-ray powder diffraction, and Fourier transform infrared spectroscopy. The electrocatalytic performances of Al2O3-Au/PDDA/rGO-modified glassy carbon electrode toward the acetaminophen were investigated by cyclic voltammetry and differential pulse voltammetry. The modified electrodes of graphene oxide (GO)/GCE, PDDA/rGO/GCE, and Al2O3-Au/PDDA/rGO/GCE were constructed for comparison and learning the catalytic mechanism. The research showed Al2O3-Au/PDDA/rGO/GCE having good electrochemical performance, attributing to the synergetic effect that comes from the special nanocomposite structure and physicochemical properties of Al2O3-Au nanoparticles and graphene. A low detection limit of 6 nM (S/N = 3) and a wide linear detection range from 0.02 to 200 μM (R (2) = 0.9970) was obtained. The preparation of sensor was successfully applied for the detection of acetaminophen in commercial pharmaceutical pills. Graphical abstract Schematic diagram of synthesis of Al2O3-Au/PDDA/rGO/GCE. PMID:27255103

  11. Lower motor neuron dysfunction in ALS.

    Science.gov (United States)

    de Carvalho, Mamede; Swash, Michael

    2016-07-01

    In the motor system there is a complex interplay between cortical structures and spinal cord lower motor neurons (LMN). In this system both inhibitory and excitatory neurons have relevant roles. LMN loss is a marker of motor neuron disease/amyotrophic lateral sclerosis (MND/ALS). Conventional needle electromyography (EMG) does not allow LMN loss to be quantified. Measurement of compound muscle action potential (CMAP) amplitude or area, and the neurophysiological index, provide a surrogate estimate of the number of functional motor units. Increased motor neuronal excitability is a neurophysiological marker of ALS in the context of a suspected clinical and electrophysiological diagnosis. In the LMN system, fasciculation potentials (FPs) are the earliest changes observed in affected muscles, a feature of LMN hyperexcitability. Reinnervation is best investigated by needle EMG although other methods can be explored. Moreover needle EMG give information about the temporal profile of the reinnervation process, important ancillary data. Quantitative motor unit potential analysis is a valuable method of evaluating reinnervation. The importance of FPs has been recognized in the Awaji criteria for the electrodiagnosis of ALS, criteria that are a sensitive adjunct to the revised El Escorial criteria. Finally, functionality of LMN's, and perhaps excitability studies in motor nerves, aids understanding of the disease process, allowing measurement of potential treatment effects in clinical trials. Other investigational techniques, such as electrical impedance myography, muscle and nerve ultrasound, and spinal cord imaging methods may prove useful in future. PMID:27117334

  12. Microstructural Evolution and Functional Properties of Fe-Mn-Al-Ni Shape Memory Alloy Processed by Selective Laser Melting

    Science.gov (United States)

    Niendorf, Thomas; Brenne, Florian; Krooß, Philipp; Vollmer, Malte; Günther, Johannes; Schwarze, Dieter; Biermann, Horst

    2016-06-01

    In the current study, a Fe-Mn-Al-Ni shape memory alloy is processed by additive manufacturing for the first time. Microstructural evolution upon processing is strongly affected by thermal gradients and solidification velocity and, thus, by processing parameters and the actual specimen geometry. By single-step solutionizing heat treatment pronounced grain growth is initiated leading to microstructures showing good reversibility. The compressive stress-strain response revealed maximum reversible pseudo-elastic strain of about 7.5 pct. Critical steps toward further optimization of additively manufactured Fe-Mn-Al-Ni shape memory alloys are discussed.

  13. An Investigation of Stylistic Features of Kashf al-Mahjoub on the Basis of Halliday Functional Grammar

    OpenAIRE

    fatemeh majidi; hadi yavari; zohre ghodosi feyz abadi

    2015-01-01

    In order to grasp the attitude of the writer and discover the semantic system of his mind as well as the dominant ideology of the text, this paper aims to investigate the stylistic features of Kashf al-Mahjoub based on the ideational and interpersonal metafunctions (in the Halliday grammar). The most important results of this study are as following: the center of attention in the discourse of Kashf al-Mahjoub is the God. He is present in a place to be defined as one of the issues of Sufism an...

  14. Measurement of the excitation function of {sup 65}Cu({sup 3}He,2n){sup 66}Ga; Medida da funcao excitacao da reacao {sup 65} Cu({sup 3} He,2n) {sup 66} Ga

    Energy Technology Data Exchange (ETDEWEB)

    Bastos, M.A.V.; Vinagre Filho, U.M.; Costa, V.L. da [Instituto de Engenharia Nuclear (IEN), Rio de Janeiro, RJ (Brazil)

    1996-07-01

    The excitation function of the {sup 65} Cu({sup 3} He,2n) {sup 66} Ga reaction was measured. It was performed by irradiation of several stacks of two copper foils with {sup 3} He until 36 MeV from the cyclotron CV-28 of IEN. The initial energy of {sup 3} He beam was measured by spectrometry of charged particles with Si (au) detector, placed at 90 deg C respecting to the incident beam. The activities was measured by gamma rays spectrometry using HPGe detector. The results are compared with others found in the literature. (author)

  15. Diagnostics of defects in AlGaN/GaN high electron mobility transitor (HEMT) epi-layers via spectroscopic photo current-voltage (IV) measurements with variable-wavelength ultraviolet (UV) and visible light excitation

    Science.gov (United States)

    Khanal, Min P.; Ozden, Burcu; Mirkhani, Vahid; Yapabandara, Kosala; Shehzad Sultan, Muhammad; Park, Minseo; Shen, Li

    The reliability and performance of the nitride high electron mobility transistors (HEMTs) have been plagued by deleterious phenomena such as current collapse which is believed to be produced by electrically-active deep-level defects (or traps) that reside at the surface/interfaces and in the bulk of the AlGaN/GaN HEMT layers. Therefore, identification of their physical/spectral locations and understanding the nature of defects is very important to improve the reliability of AlGaN/GaN HEMTs. In this work, deep-level defects and traps located in the AlGaN/GaN HEMT epi-layers were investigated by using spectroscopic photo IV measurements. An array of Schottky contacts was constructed on the HEMT layer produced by metal-organic chemical vapor deposition (MOCVD). The photo IV measurement was performed by collecting the photo current generated by the variable-wavelength UV/visible light illumination. It was successfully demonstrated that this technique can provide the information on the distribution of electrically-active defects along the in-depth direction and across the HEMT wafers. Therefore, it can be concluded that the spectroscopic measurements can be useful to assess the uniformity of defect distribution both along the in-depth direction and across the AlGaN/GaN wafers. Corresponding author.

  16. Hydrogen dynamics in Na3AlH6: A combined density functional theory and quasielastic neutron scattering study

    DEFF Research Database (Denmark)

    Zsigmond, G.; Manoshin, S.; Lieutenant, K.;

    2007-01-01

    Handling of polarization became very important in simulations of neutron scattering. One of the very comprehensive and open-source neutron simulation package, VITESS, has been intensely involved in polarized neutron simulations. Several examples will be shown here. Another similar package NISP al...

  17. Band alignment and chemical bonding at the GaAs/Al{sub 2}O{sub 3} interface: A hybrid functional study

    Energy Technology Data Exchange (ETDEWEB)

    Colleoni, Davide, E-mail: davide.colleoni@epfl.ch; Miceli, Giacomo; Pasquarello, Alfredo [Chaire de Simulation à l' Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)

    2015-11-23

    The band alignment at the interface between GaAs and amorphous Al{sub 2}O{sub 3} is studied through the use of hybrid functionals. For the oxide component, a disordered model is generated through density-functional molecular dynamics. The achieved structure shows good agreement with the experimental characterization. The potential line-up across the interface is obtained for two atomistic GaAs/Al{sub 2}O{sub 3} interface models, which differ by the GaAs substrate termination. The calculated valence band offset amounts to 3.9 eV for an interface characterized by the occurrence of Ga–O bonds as dominant chemical bonding, favoring the high-energy side in the range of experimental values (2.6–3.8 eV). The effect of As antisite and As–As dimer defects on the band alignment is shown to be negligible.

  18. Design, fabrication, and calibration of curved integral coils for measuring transfer function, uniformity, and effective length of LBL ALS [Lawrence Berkeley Laboratory Advanced Light Source] Booster Dipole Magnets

    International Nuclear Information System (INIS)

    A matched pair of curved integral coils has been designed, fabricated and calibrated at Lawrence Berkeley Laboratory for measuring Advanced Light Source (ALS) Booster Dipole Magnets. Distinctive fabrication and calibration techniques are described. The use of multifilar magnet wire in fabrication integral search coils is described. Procedures used and results of AC and DC measurements of transfer function, effective length and uniformity of the prototype booster dipole magnet are presented in companion papers. 8 refs

  19. Recursive design of nonlinear H∞ excitation controller

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    This work is concerned with the problem of L2 gain disturbance attenuation for nonlinear systems and nonlinear robust control for power systems. In terms of the recurrence design approach proposed, the nonnegative solution of dissipative inequality and the storage function of nonlinear H∞ control for a generator excitation system are acquired. From this storage function, the excitation controller is constructed. Moreover, simulation results manifest the effectiveness of this design method.

  20. Excited states v.6

    CERN Document Server

    Lim, Edward C

    1982-01-01

    Excited States, Volume 6 is a collection of papers that discusses the excited states of molecules. The first paper discusses the linear polyene electronic structure and potential surfaces, considering both the theoretical and experimental approaches in such electronic states. This paper also reviews the theory of electronic structure and cites some experimental techniques on polyene excitations, polyene spectroscopic phenomenology, and those involving higher states of polyenes and their triplet states. Examples of these experimental studies of excited states involve the high-resolution one-pho

  1. Excited states 2

    CERN Document Server

    Lim, Edward C

    2013-01-01

    Excited States, Volume 2 is a collection of papers that deals with molecules in the excited states. The book describes the geometries of molecules in the excited electronic states. One paper describes the geometries of a diatomic molecule and of polyatomic molecules; it also discusses the determination of the many excited state geometries of molecules with two, three, or four atoms by techniques similar to diatomic spectroscopy. Another paper introduces an ordered theory related to excitons in pure and mixed molecular crystals. This paper also presents some experimental data such as those invo

  2. Functionally graded ZrO2-NiCrAlY coatings prepared by plasma spraying using pre-mixed, spheroidized powders

    International Nuclear Information System (INIS)

    Functionally graded ZrO2-NiCrAlY coatings were prepared by plasma spraying. Pre-mixed, plasma spheroidized powders were used as the feedstock. The advantage of using pre-mixed, spheroidized powders was to ensure chemical homogeneity and promote uniform density along the graded layers, and these pre-mixed powders are used to form the different interlayers of functionally graded coatings in the present study. The microstructure, density and microhardness changed gradiently in the ZrO2-NiCrAlY FGM (functionally graded materials) coatings. The bond strength of ZrO2-NiCrAlY FGM coatings with different graded layers was measured. Results showed that for as-sprayed coatings with the same thickness, the bond strength increased with the number of graded layers. The bond strength of the FGM coatings with five graded layers was about twice as high as that of the duplex coatings because of the significant reduction of the residual stress in the coatings. Experimental results also showed that the bond strength of as-sprayed FGM coating increased significantly after hot isostatic press (HIP) treatment and the reason can be attributed to the densification of the microstructure, the decrease of defects in the coatings, interdiffusion between layers and reduction in the residual thermal stresses. (orig.)

  3. New modes of nuclear excitations

    International Nuclear Information System (INIS)

    We present a theoretical approach based on density functional theory supplemented by a microscopic multi-phonon model which is applied for investigations of pygmy resonances and other excitations of different multipolarities in stable and exotic nuclei. The possible relation of low-energy modes to the properties of neutron or proton skins is systematically studied in isotonic and isotopic chains. Calculations have been performed for the following N=50 isotones: 88Sr, 90Zr, 92Mo and 86Kr up to 10 MeV. The fine structure of nuclear electric and magnetic response functions is analyzed and compared to experimental data. The agreement between data and calculations confirms the predictive power of our theoretical approach for the exploratory investigations of new modes of excitation

  4. Biomimetic Hydroxyapatite Growth on Functionalized Surfaces of Ti-6Al-4V and Ti-Zr-Nb Alloys.

    Science.gov (United States)

    Pylypchuk, Ie V; Petranovskaya, A L; Gorbyk, P P; Korduban, A M; Markovsky, P E; Ivasishin, O M

    2015-12-01

    A biomimetic approach for coating titanium-containing alloys with hydroxyapatite (HA) is reported in the article. Two types of Ti-containing alloys were chosen as an object for coating: Ti-6Al-4V (recommended for orthopedic application) and a novel highly biocompatible Ti-Zr-Nb alloy, with good mechanical compatibility due to a modulus that is more close to that of human bones (E ≈ 50 GPa instead of 110 GPa in Ti-6Al-4V). Coating process was carried out in a 10×-concentrated simulated body fluid (SBF)-synthetic analog of human body plasma. The effect of oxidized and carboxylated alloy surface on formation of biomimetic hydroxyapatite has been studied. By XRD, we found influence of thermal conditions on HA crystal formation and size. SEM images and Fourier transform infrared confirmed that hydroxyapatite with different morphology, crystallinity, and Ca/P ratio formed on metallic surfaces. X-ray photoelectron spectroscopy showed that in the Ti-6AL-4V sample the observed Ca/P ratio reach 0.97, whereas in the Ti-Zr-Nb sample the observed Ca/P ratio reach 1.15.

  5. Evaluation of thermal resistance constitution for packaged AlGaN/GaN high electron mobility transistors by structure function method

    International Nuclear Information System (INIS)

    The evaluation of thermal resistance constitution for packaged AlGaN/GaN high electron mobility transistor (HEMT) by structure function method is proposed in this paper. The evaluation is based on the transient heating measurement of the AlGaN/GaN HEMT by pulsed electrical temperature sensitive parameter method. The extracted chip-level and package-level thermal resistances of the packaged multi-finger AlGaN/GaN HEMT with 400-μm SiC substrate are 22.5 K/W and 7.2 K/W respectively, which provides a non-invasive method to evaluate the chip-level thermal resistance of packaged AlGaN/GaN HEMTs. It is also experimentally proved that the extraction of the chip-level thermal resistance by this proposed method is not influenced by package form of the tested device and temperature boundary condition of measurement stage. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  6. Conceptualizing the relations between metacognition and executive functions in Amyotrophic Lateral Sclerosis (ALS) patients’ caregivers. A preliminary study

    OpenAIRE

    Stefania La Foresta; Sonia Messina; Cristina Faraone; Giovanna Pistorino; Giuseppe Vita; Christian Lunetta; Maria Catena Quattropani

    2015-01-01

    Executive Functions are goal-directed neurocognitive processes that allow the management of cognition and behavior. Executive Functions are essential to allow people to set goals, self-monitor, inhibit inappropriate responses, and generally engage in well-planned, flexible, future-oriented behavior. Metacognitive processes, in close alliance with executive functions, are viewed as integral components of awareness and emotional regulation. The influence of metacognition on planning, monitoring...

  7. Green functions and Langevin equations for nonlinear diffusion equations: A comment on ‘Markov processes, Hurst exponents, and nonlinear diffusion equations’ by Bassler et al.

    Science.gov (United States)

    Frank, T. D.

    2008-02-01

    We discuss two central claims made in the study by Bassler et al. [K.E. Bassler, G.H. Gunaratne, J.L. McCauley, Physica A 369 (2006) 343]. Bassler et al. claimed that Green functions and Langevin equations cannot be defined for nonlinear diffusion equations. In addition, they claimed that nonlinear diffusion equations are linear partial differential equations disguised as nonlinear ones. We review bottom-up and top-down approaches that have been used in the literature to derive Green functions for nonlinear diffusion equations and, in doing so, show that the first claim needs to be revised. We show that the second claim as well needs to be revised. To this end, we point out similarities and differences between non-autonomous linear Fokker-Planck equations and autonomous nonlinear Fokker-Planck equations. In this context, we raise the question whether Bassler et al.’s approach to financial markets is physically plausible because it necessitates the introduction of external traders and causes. Such external entities can easily be eliminated when taking self-organization principles and concepts of nonextensive thermostatistics into account and modeling financial processes by means of nonlinear Fokker-Planck equations.

  8. A convenient alumination of functionalized aromatics by using the frustrated Lewis pair Et3 Al and TMPMgCl⋅LiCl.

    Science.gov (United States)

    Unsinn, Andreas; Wunderlich, Stefan H; Jana, Anukul; Karaghiosoff, Konstantin; Knochel, Paul

    2013-10-18

    A straightforward and efficient alumination of functionalized arenes by using the frustrated Lewis pair Et3 Al and TMPMgCl⋅LiCl (TMP=2,2,6,6-tetramethylpiperidyl) has been developed. In particular, halogenated electron-rich aromatics can be smoothly functionalized by using the frustrated Lewis pair Et3 Al and TMPMgCl⋅LiCl. Compared with previously described alumination methods, this procedure avoids extensive cooling and the need for an excess of base. This in situ procedure has proven to be most practical and allows for regio- and chemoselective metalation of a wide range of aromatics with sensitive functional groups (CONEt2 , CO2 Me, CN, OCONMe2 ) or halogens (F, Cl, Br, I). The resulting aromatic aluminates, which were characterized by using NMR spectroscopy, were subjected to allylations, acylations, and palladium-catalyzed cross-coupling reactions after transmetalation to zinc. It was shown that the nature of the Zn salt used for transmetalation is crucial. Thus, compared with ZnCl2 (2 equiv), the use of Zn(OPiv)2 (2 equiv; OPiv=pivalate) allows the subsequent quenching reactions to be performed with only a slight excess of electrophile (1.2 equiv) and provides interesting functionalized aromatics in good yields.

  9. Excitation Entanglement Entropy in 2d Conformal Field Theories

    CERN Document Server

    Sheikh-Jabbari, M M

    2016-01-01

    We analyze how excitations affect the entanglement entropy for an arbitrary entangling interval in a 2d conformal field theory (CFT) using the holographic entanglement entropy techniques as well as direct CFT computations. We introduce the excitation entanglement entropy \\Delta_h S, the difference between the entanglement entropy generic excitations and their arbitrary descendants denoted by h. The excitation entanglement entropy, unlike the entanglement entropy, is a finite quantity (independent of the cutoff), and hence a good physical observable. We show that the excitation entanglement entropy is governed by a second order differential equation sourced by the one point function of the energy momentum tensor computed in the excited background state. We analyze low and high temperature behavior of the excitation entanglement entropy and show that \\Delta_h S grows as function of temperature. We prove an "integrated positivity" for the excitation entanglement entropy, that although \\Delta_h S can be positive ...

  10. Relative excitation of the seismic shear waves Sn and Lg as a function of source depth and their propagation from Melanesia and Banda arcs to Australia

    Directory of Open Access Journals (Sweden)

    J. OLIVER

    1977-06-01

    Full Text Available SUMMARY. - Seismic activity associated with the collision of the continental
    part of the Australian plate with the oceanic Melanesian arcs along Papua New
    Guinea and the Banda arc provides an unusual opportunity to study the relative
    excitation of the seismic shear waves Sn and Lg. These waves are produced by
    earthquakes located along the arcs in the upper 200 km of the earth and are
    recorded by the Australian WWSSN Stations at Charters Towers (CTA and Alice
    Springs (ASP. The paths to these stations are predominantly continental. The data
    clearly show that for events located at crustal depths, Lg is the predominant phase
    on the records and Sn is either absent or very weak. For events deeper than about
    50-70 km, Sn becomes the predominant phase on the records. These observations
    arc in qualitative agreement with the explanations of Sn and Lg as higher
    modes of surface waves, for the particle displacement amplitudes are maximum
    within the crust for Lg and maximum within the lid of the lithospheric mantle
    for Sn. The data suggest that either the crustal wave guide for Lg is more
    efficient than that for Sn, or that Lg is more easily excited than Sn. No clear
    Lg is observed from shallow earthquakes when the length of the segment of the
    path crossing oceanic structure is greater than about 200 km. Also, widespread
    Quaternary volcanism within the « stable » area of central Papua New Guinea
    to the south of the mobile belt does not seem to affect the efficient transmission
    of high-frequency (1 Hz shear energy.
    The paths from events located along the New Hebrides, Solomon, and New
    Britain arcs to Australia traverse oceanic structure, and no Lg is observed from
    these paths. The inefficient propagation of Sn along these paths from both
    shallow and intermediate-depth events can be explained as follows: 1 For
    the New Hebrides case, the

  11. Quantum kink and its excitations

    CERN Document Server

    Rajantie, Arttu

    2009-01-01

    We show how detailed properties of a kink in quantum field theory can be extracted from field correlation functions. This makes it possible to study quantum kinks in a fully non-perturbative way using Monte Carlo simulations. We demonstrate this by calculating the kink mass as well as the spectrum and approximate wave functions of its excitations. This way of measuring the kink mass has clear advantages over the existing approaches based on creation and annihilation operators or the kink free energy. Our methods are straightforward to generalise to more realistic theories and other defect types.

  12. New Modes of Nuclear Excitations

    CERN Document Server

    Tsoneva, Nadia

    2014-01-01

    We present a theoretical approach based on density functional theory supplemented by a microscopic multi-phonon model which is applied for investigations of pygmy resonances and other excitations of different multipolarities in stable and exotic nuclei. The possible relation of low-energy modes to the properties of neutron or proton skins is systematically studied in isotonic and isotopic chains. The fine structure of nuclear electric and magnetic response functions is analyzed and compared to experimental data. Their relevance to nuclear astrophysics is discussed.

  13. [Biophysics of nerve excitation].

    Science.gov (United States)

    Kol'e, O R; Maksimov, G V

    2010-01-01

    The studies testifying to the presence of the interrelation between the physiological functions of the organism and physical and chemical processes in nerves are discussed. Changes in some physical and chemical parameters observed both upon elicited rhythmic exaltation of nerves and during the spontaneous rhythmic activity of neurons are analyzed. Upon rhythmic exaltation, a complex of physical and chemical processes is triggered, and reversible structural and metabolic rearrangements at the subcellular and molecular levels occur that do not take place during the generation of a single action potential. Thus, only in conditions of rhythmic exaltation of a nerve, it is possible to reveal those processes that provide exaltation of nerves in the organism. The future possibilities of the investigations combining the biophysical and physiological approaches are substantiated. Characteristic changes in physicochemical parameters are observed in nerves during the generation of a series of action potentials of different frequency and duration ("frequency dependence") under normal physiological conditions, as well as in extreme situations and in nerve pathology. The structural and metabolic rearrangements are directly related to the mode of rhythmic exaltation and proceed both in the course of rhythmic exaltation and after its termination. Participation and the basic components of the nervous fulcrum (an axon, Shwan cell, myelin, subcellular organelles) in the realization of rhythmic exaltation is shown. In the coordination of all processes involved in rhythmic exaltation, the main role is played by the systems of redistribution and transport of intercellular and endocellular calcium. The idea is put forward that myelin of nerve fibers is not only an isolator, but also an "intercellular depot" of calcium and participates in the redistribution of different ions. Thus, the rhythmic excitation is of great importance in the realization of some physiological functions, the

  14. X-ray microtomography of fatigue crack closure as a function of applied load in Al-Li 2090 T8E41 samples

    Energy Technology Data Exchange (ETDEWEB)

    Morano, R.; Stock, S.R.; Davis, G.R.; Elliott, J.C.

    2000-07-01

    Crack closure is held to be responsible for very low fatigue crack growth rates in many alloys such as Al-Li 2090 T8E41, and early crack face contact during unloading or prolonged contact during loading seems to reduce the driving force for crack extension. High resolution x-ray computed tomography (i.e., microtomography) allows one to image the entire volumes of samples and to quantify opening as a function of applied load over the entire crack surface. Crack closure results are reported for a fatigue crack grown under load ratio R = 0.1 in a compact tension sample of Al-Li 2090 T8E41; the crack was free to choose its path unconstrained by side-grooves which are normally used to suppress crack deflection. The inter-relationship between crack path, crack face contact and applied load level are discussed.

  15. An Investigation of Stylistic Features of Kashf al-Mahjoub on the Basis of Halliday Functional Grammar

    Directory of Open Access Journals (Sweden)

    fatemeh majidi

    2015-03-01

    Full Text Available In order to grasp the attitude of the writer and discover the semantic system of his mind as well as the dominant ideology of the text, this paper aims to investigate the stylistic features of Kashf al-Mahjoub based on the ideational and interpersonal metafunctions (in the Halliday grammar. The most important results of this study are as following: the center of attention in the discourse of Kashf al-Mahjoub is the God. He is present in a place to be defined as one of the issues of Sufism and, by defining him, the worlds, man and other things are also defined. Regarding the ideational metafunction, the text is mainly abstract. Such a kind of thinking and the relative discourse are congruent with Sufism system of evaluation and beliefs as wells as the doctrine of spiritualism. The text is more persuasive than imperative. Even in the expression of norms, high and absolute commanding is not used. To persuade the reader, the author employs argumentative, descriptive and explaining devices as well as declarative and interrogative moods. He uses subjunctive mood instead of imperative and draws on the Quran and hadith as evidence for fixing the discourse of Sufism. Benedictive mood dominates the text and one of the characteristics of this text is arousing of emotions. To facilitate and expedite the process of persuasion, the writer uses emotive moods. Dubitative has the lowest frequency whereas the certainty mood has notable frequency. Declarative mood has the highest frequency.

  16. Excited states 4

    CERN Document Server

    Lim, Edward C

    2013-01-01

    Excited States, Volume 4 is a collection of papers that deals with the excited states of molecular activity. One paper investigates the resonance Raman spectroscopy as the key to vibrational-electronic coupling. This paper reviews the basic theory of Raman scattering; it also explains the derivation of the Raman spectra, excitation profiles, and depolarization ratios for simple resonance systems. Another paper reviews the magnetic properties of triplet states, including the zero-field resonance techniques, the high-field experiments, and the spin Hamiltonian. This paper focuses on the magnetic

  17. Excited States in 207Rn

    Institute of Scientific and Technical Information of China (English)

    罗万居; 郭应祥; 周小红; 张玉虎; 雷相国; 刘忠; 郑勇; 柳敏良; 何建军; 竺礼华; 温书贤

    2003-01-01

    Excited states in 207Rn are investigated via the 196Pt(16O,Sn)207Rn reaction at beam energies from 85 to 95 MeV using techniques of in-beam γ-ray spectroscopy. Measurements ofγ-ray excitation function, x - γ and γ - γ- t coincidences are performed with ten BGO(AC)HPGe detectors. Based on these measurements, a level scheme of207Rn, including 17 γ-rays and 18 levels, is established. Spins for most of the levels are proposed according to the measured DCO ratios. The level structure is compared with a weak-coupling calculation using the interaction energies extracted from neighbouring nuclei.

  18. Excitation energies from ensemble DFT

    Science.gov (United States)

    Borgoo, Alex; Teale, Andy M.; Helgaker, Trygve

    2015-12-01

    We study the evaluation of the Gross-Oliveira-Kohn expression for excitation energies E1-E0=ɛ1-ɛ0+∂E/xc,w[ρ] ∂w | ρ =ρ0. This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn-Sham orbital energy difference ɛ1 - ɛ0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[ρ]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.

  19. Vacuum ultraviolet excitation of {sup 1}S{sub 0} and {sup 3}P{sub 0} emission of Pr{sup 3+} in Sr{sub 0.7}La{sub 0.3}Al{sub 11.7}Mg{sub 0.3}O{sub 19} and SrB{sub 4}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Kolk, E. van der [Interfaculty Reactor Institute, Delft University of Technology, Delft (Netherlands)]. E-mail: vdkolk@iri.tudelft.nl; Dorenbos, P.; Eijk, C.W.E. van [Interfaculty Reactor Institute, Delft University of Technology, Delft (Netherlands)

    2001-06-11

    The emission and excitation properties of a SrB{sub 4}O{sub 7}:1% Pr{sup 3+} powder sample and a Sr{sub 0.7}La{sub 0.3}Al{sub 11.7}Mg{sub 0.3}O{sub 19}:3.5% Pr{sup 3+} single crystal were investigated using x-ray and synchrotron radiation. The 4f5d states of Pr{sup 3+} in these host lattices are at a higher energy than the 4f{sup 2}[{sup 1}S{sub 0}] state. In the hexa-aluminate this results in the successive emission of two photons. {sup 1}S{sub 0}{yields}{sup 1}I{sub 6} emission is followed by emission from the {sup 3}P{sub 0} state. The quantum efficiency of the total {sup 3}P{sub 0} emission is 25%. In the tetra-borate the {sup 3}P{sub 0} emission is quenched by multiphonon relaxation to the {sup 1}D{sub 2} state from which only weak emission is observed. In the hexa-aluminate as in the tetra-borate, host lattice excitation does not result in efficient emission from the {sup 1}S{sub 0} state. In the hexa-aluminate the excitation energy is transferred from the host lattice preferentially to the lower-energy {sup 3}P{sub J} and {sup 1}I{sub 6} states, resulting in {sup 3}P{sub 0} emission only. (author)

  20. 桥梁气动自激力阶跃函数及时域颤振的数值算法%Bridge indicial functions for self-excited aerodynamic forces and numerical algorithm for time domain flutter

    Institute of Scientific and Technical Information of China (English)

    张志田; 胡海波; 陈政清

    2011-01-01

    Proceeding from the indicia] lift function employed in airfoil aeronautics, this paper addresses the application and issues of indicial function in bridge aerodynamics. Appropriate formats of indicial response functions suitable for expressing bridge deck self-excited aerodynamic forces in time domain, including the lift and pitching moment, are presented and the rationality is discussed. To simulate the linear expressions of self-excited bridge deck aerodynamic forces, based on experimentally obtained derivatives, a method of line search of the non-linear key parameters in a predefined numerical range is put forward, which transform the non-linear least square fitting problem into a linear one so that the distorted time-domain simulation of self-excited forces due to the over large transient indicial response and long course of attenuation can be effectively avoided. A numerical example of flutter stability analysis in time domain is presented and, some key factors that may affect the flutter threshold during the numerical algorithm are discussed.%从航空学中机翼断面的阶跃升力函数着手,阐述其用于桥梁断面气动力表达的演变过程及存在的问题,选取适合桥梁断面气动力时域表达的升力以及升力矩阶跃函数形式并讨论其合理性.以正确模拟基于试验的桥梁断面自激力线性表达式为目标,提出阶跃函数各控制参数非线性拟合的线性搜索方法并给出合理的参数控制区间,有效地避免过大的阶跃函数瞬态值与长时间衰减过程所造成的自激力时域模拟失真现象.通过某大桥的三维颤振时域分析,对数值算法中若干关键影响因素进行讨论.

  1. Work Function Adjustment by Using Dipole Engineering for TaN-Al2O3-Si3N4-HfSiOx-Silicon Nonvolatile Memory

    OpenAIRE

    Yu-Hsien Lin; Yi-Yun Yang

    2015-01-01

    This paper presents a novel TaN-Al2O3-HfSiOx-SiO2-silicon (TAHOS) nonvolatile memory (NVM) design with dipole engineering at the HfSiOx/SiO2 interface. The threshold voltage shift achieved by using dipole engineering could enable work function adjustment for NVM devices. The dipole layer at the tunnel oxide–charge storage layer interface increases the programming speed and provides satisfactory retention. This NVM device has a high program/erase (P/E) speed; a 2-V memory window can be achieve...

  2. Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As

    Directory of Open Access Journals (Sweden)

    Hongcun Bai

    2013-01-01

    Full Text Available The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60 cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

  3. Global excitation of wave phenomena in a dissipative multiconstituent medium. I - Transfer function of the earth's thermosphere. II - Impulsive perturbations in the earth's thermosphere

    Science.gov (United States)

    Mayr, H. G.; Harris, I.; Herrero, F. A.; Varosi, F.

    1984-01-01

    A transfer function approach is taken in constructing a spectral model of the acoustic-gravity wave response in a multiconstituent thermosphere. The model is then applied to describing the thermospheric response to various sources around the globe. Zonal spherical harmonics serve to model the horizontal variations in propagating waves which, when integrated with respect to height, generate a transfer function for a vertical source distribution in the thermosphere. Four wave components are characterized as resonance phenomena and are associated with magnetic activity and ionospheric disturbances. The waves are either trapped or propagate, the latter becoming significant when possessing frequencies above 3 cycles/day. The energy input is distributed by thermospheric winds. The disturbances decay slowly, mainly due to heat conduction and diffusion. Gravity waves appear abruptly and are connected to a sudden switching on or off of a source. Turn off of a source coincides with a reversal of the local atmospheric circulation.

  4. Low energy spin excitations in chromium metal

    Energy Technology Data Exchange (ETDEWEB)

    Pynn, R. [Los Alamos National Lab., NM (United States); Azuah, R.T. [Hahn-Meitner-Inst., Berlin (Germany); Stirling, W.G. [Univ. of Liverpool (United Kingdom). Dept. of Physics; Kulda, J. [Inst. Laue Langevin, Grenoble (France)

    1997-12-31

    Neutron scattering experiments with full polarization analysis have been performed with a single crystal of chromium to study the low-energy spin fluctuations in the transverse spin density wave (TSDW) state. A number of remarkable results have been found. Inelastic scattering observed close to the TSDW satellite positions at (1 {+-} {delta},0,0) does not behave as expected for magnon scattering. In particular, the scattering corresponds to almost equally strong magnetization fluctuations both parallel and perpendicular to the ordered moments of the TSDW phase. As the Neel temperature is approached from below, scattering at the commensurate wavevector (1,0,0) increases in intensity as a result of critical scattering at silent satellites (1,0, {+-} {delta}) being included within the spectrometer resolution function. This effect, first observed by Sternlieb et al, does not account for all of the inelastic scattering around the (1,0,0) position, however, Rather, there are further collective excitations, apparently emanating from the TSDW satellites, which correspond to magnetic fluctuations parallel to the ordered TSDW moments. These branches have a group velocity that is close to that of (1,0,0) longitudinal acoustic (LA) phonons, but assigning their origin to magneto-elastic scattering raises other unanswered questions.

  5. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-01

    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

  6. Conceptualizing the relations between metacognition and executive functions in Amyotrophic Lateral Sclerosis (ALS patients’ caregivers. A preliminary study

    Directory of Open Access Journals (Sweden)

    Stefania La Foresta

    2015-12-01

    Full Text Available Executive Functions are goal-directed neurocognitive processes that allow the management of cognition and behavior. Executive Functions are essential to allow people to set goals, self-monitor, inhibit inappropriate responses, and generally engage in well-planned, flexible, future-oriented behavior. Metacognitive processes, in close alliance with executive functions, are viewed as integral components of awareness and emotional regulation. The influence of metacognition on planning, monitoring and mental flexibility has not been investigated. The aim of this pilot study was to examine the relationship between metacognition and executive functions in Amyotrophic Lateral Sclerosis patient's caregivers. Twenty-two caregivers were evaluated using the following instruments: Metacognition Questionnaire-30 and Wisconsin Card Sorting Test. Data analysis was performed using SPSS for Windows applying correlational analysis (Spearman’s Rho. We founded that total score of metacognition is positive correlated with number of perseverative errors made in Wisconsin (0.75 p<.001. In particular, need to control thoughts is positive correlated with number of perseverative errors (0.78 p<.001. Results could suggest the importance to explore the relationship between metacognitive processes and executive functions in order to cope disease’s changes and optimize the relative daily living management. Providing care to a Amyotrophic Lateral Sclerosis relative may cause feelings of burden, psychological distress, anxiety or depression, in particular in case of dysfunctional metacognitions. So, our future researches will be oriented to explore the relationship between psycopatological symptoms and metacognition and executive functions in ALS’caregivers in order to contain caregiver emotional burden.

  7. Structural and electronic properties of SrAl{sub 2}O{sub 4}:Eu{sup 2+} from density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Nazarov, M. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia); Institute of Applied Physics, Academiei Street 5, Chisinau MD-2028 (Moldova, Republic of); Brik, M.G., E-mail: brik@fi.tartu.ee [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Spassky, D. [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Skobeltsyn Institute of Nuclear Physics, M.V. Lomonosov Moscow State University, 119991 Moscow (Russian Federation); Tsukerblat, B. [Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel); Nor Nazida, A. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia); Faculty of Art and Design, Universiti Teknologi MARA (Perak), Seri Iskandar, 32610 Bandar Baru Seri Iskandar, Perak (Malaysia); Ahmad-Fauzi, M.N. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia)

    2013-10-05

    Highlights: •Persistent phosphor SrAl{sub 2}O{sub 4}:Eu{sup 2+} was synthesized and studied. •Ab initio calculations of its electronic properties were performed. •Lowest position of the Eu 4f states in the band gap was determined. •Position of the Eu 4f states agrees with the charge transfer transition. -- Abstract: A stoichiometric micro-sized powder SrAl{sub 2}O{sub 4}:Eu{sup 2+} was synthesized by traditional solid state reaction at 1250 °C. Low-temperature spectroscopic measurements revealed two luminescence bands at 450 nm and 512 nm; their origin was discussed. Theoretical calculations of the structural and optical properties of SrAl{sub 2}O{sub 4}:Eu{sup 2+} in the framework of the density functional theory (DFT) were carried out; the obtained results were compared with the corresponding experimental data. For the first time, the position of the lowest 4f states of Eu in the host’s band gap was calculated for both available Sr positions to be at about 4.5–5 eV above the top of the valence band. Reliability of this result is confirmed by good agreement with the experimental value of the O(2p)–Eu(4f) charge transfer energy, which is equal to about 4.9 eV.

  8. Fabrication of Fe-FeAl Functionally Graded Material Using the Wire-Arc Additive Manufacturing Process

    Science.gov (United States)

    Shen, Chen; Pan, Zengxi; Cuiuri, Dominic; Roberts, Jon; Li, Huijun

    2016-02-01

    A functionally gradient iron-aluminum wall structure with aluminum composition gradient from 0 at. pct to over 50 at. pct is fabricated using a wire-arc additive manufacturing (WAAM) system. The as-fabricated alloy is investigated using optical microstructure analysis, hardness testing, tensile testing, X-ray diffraction phase characterization, and electron-dispersive spectrometry. The comprehensive analysis of the experimental samples has shown that the WAAM system can be used for manufacturing iron aluminide functionally graded material with full density, desired composition, and reasonable mechanical properties.

  9. Excitation function for deuteron induced nuclear reactions on natural ytterbium for production of high specific activity {sup 177g}Lu in no-carrier-added form for metabolic radiotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Manenti, Simone, E-mail: simone.manenti@mi.infn.i [LASA, Universita degli Studi di Milano and INFN-Milano, via F.lli Cervi 201, I-20090 Segrate (Italy); Groppi, Flavia; Gandini, Andrea; Gini, Luigi [LASA, Universita degli Studi di Milano and INFN-Milano, via F.lli Cervi 201, I-20090 Segrate (Italy); Abbas, Kamel; Holzwarth, Uwe; Simonelli, Federica [Institute for Health and Consumer Protection, Joint Research Centre, European Commission, TP 500, I-21020 Ispra (Italy); Bonardi, Mauro, E-mail: mauro.bonardi@mi.infn.i [LASA, Universita degli Studi di Milano and INFN-Milano, via F.lli Cervi 201, I-20090 Segrate (Italy)

    2011-01-15

    Deuteron-induced nuclear reactions for generation of no-carrier-added Lu radionuclides were investigated using the stacked-foil activation technique on natural Yb targets at energies up to E{sub d}=18.18 MeV. Excitation functions of the reactions {sup nat}Yb(d,xn){sup 169,170,171,172,173,174g,174m,176m,177g}Lu and {sup nat}Yb(d,pxn){sup 169,175,177}Yb have been measured, among them three ({sup 169}Lu, {sup 174m}Lu and {sup 176m}Lu) are reported for the first time. The upper limit of the contamination from the long-lived metastable level {sup 177m}Lu was evaluated too. Thick-target yields for all investigated radionuclides are calculated.

  10. Excitation function of squared speed-of-sound extracted from (net-)proton rapidity spectra in Au-Au and Pb-Pb collisions over an energy range from AGS to RHIC

    CERN Document Server

    Gao, Li-Na; Sun, Yan; Sun, Zhu; Lacey, Roy A

    2016-01-01

    Experimental results of the rapidity distributions of protons and net-protons (protons minus antiprotons) emitted in gold-gold (Au-Au) and lead-lead (Pb-Pb) collisions, measured by a few collaborations at the alternating gradient synchrotron (AGS), super proton synchrotron (SPS), and relativistic heavy ion collider (RHIC), are described by a revised Landau hydrodynamic model. The values of squared speed-of-sound parameter $c^2_s$ are then extracted from the rapidity distribution widths of (net-)protons. The excitation function of $c^2_s$ of the interacting system in Au-Au and Pb-Pb collisions over an energy range from AGS to RHIC is obtained to show a local minimum or softest point in the equation of state (EoS) at the center-of-mass energy per nucleon pair $\\sqrt{s_{NN}}=8.8$ GeV which confirms our previous result.

  11. Complete and incomplete fusion measurement and analysis of excitation functions in sup 1 sup 2 C + sup 1 sup 2 sup 8 Te system at energies near and above the coulomb barrier

    CERN Document Server

    Sharma, M K; Prasad, R; Gupta, S; Musthafa, M M; Bhardwaj, H D; Sinha, A K

    2003-01-01

    In order to study complete and incomplete fusion in heavy ion induced reactions the experiment has been carried out for measuring excitation functions (EF's) for several reactions in the system sup 1 sup 2 C + sup 1 sup 2 sup 8 Te, in the energy range approx = 42 - 82 MeV, using activation technique. To the best of our knowledge EF's for presently measured reactions are being reported for the first time. The measured EF's have been compared with those calculated theoretically using codes CASCADE and ALICE-91. Effect of variation of parameters, of the codes, on calculated EF's has also been studied. The analysis of the present data indicates presence of contributions from incomplete fusion in some cases. In general, theoretical calculations agree well with the experimental data.

  12. Schizophrenia as a disconnection syndrome. Studies with functional magnetic resonance imaging and structural equation modeling; Schizophrenie als Diskonnektionssyndrom. Studien mit funktioneller Magnetresonanztomographie und Strukturgleichungsmodellen

    Energy Technology Data Exchange (ETDEWEB)

    Schloesser, R. [Universitaet Jena, Psychiatrische Klinik (Germany); Universitaet Jena, Psychiatrische Klinik, Jena (Germany); Wagner, G.; Koehler, S.; Sauer, H. [Universitaet Jena, Psychiatrische Klinik (Germany)

    2005-02-01

    Aside from characteristic psychopathological symptoms, cognitive deficits are a core feature of schizophrenia. These deficits can only be addressed within the context of widespread functional interactions among different brain areas. To examine these interactions, structural equation modeling (SEM) was used for the analysis of fMRI datasets. In a series of studies, both in antipsychotic-treated and drug-free schizophrenic patients, a pattern of enhanced thalamocortical functional connectivity could be observed as an indicator for possible disruptions of frontostriatal thalamocortical circuitry. Moreover, drug-free patients and those receiving typical antipsychotic drugs were characterized by reduced interhemispheric corticocortical connectivity. This difference relative to normal controls was less in patients under atypical antipsychotic drugs. The results could be interpreted as a beneficial effect of atypical antipsychotic drugs on information processing in schizophrenic patients. The present findings are consistent with the model of schizophrenia as a disconnection syndrome and earlier concepts of ''cognitive dysmetria'' in schizophrenia. (orig.) [German] Neben der charakteristischen psychopathologischen Symptomatik stellen kognitive Defizite ein zentrales Merkmal der Schizophrenie dar. Diese Defizite koennen nur im Kontext miteinander interagierender Hirnareale verstanden werden. Zur Untersuchung dieser funktionellen Wechselbeziehungen wurden Strukturgleichungsmodelle (''structural equation modeling'', SEM) zur Auswertung von fMRT-Datensaetzen verwendet. In einer Untersuchungsreihe bei schizophrenen Patienten ergab sich sowohl bei antipsychotisch behandelten als auch bei unbehandelten Patienten ein Muster gesteigerter thalamokortikaler funktioneller Konnektivitaet als Hinweis auf eine moegliche Stoerung fronto-striato-thalamo-kortikaler Regelkreise. Unbehandelte Patienten und Patienten unter typischen Antipsychotika

  13. Computing Correct Truncated Excited State Wavefunctions

    CERN Document Server

    Bacalis, N C; Zang, J; Karaoulanis, D

    2016-01-01

    We demonstrate that, if a truncated expansion of a wave function is small, then the standard excited states computational method, of optimizing one root of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions.

  14. Electrochemical sensor for bisphenol A based on ionic liquid functionalized Zn-Al layered double hydroxide modified electrode.

    Science.gov (United States)

    Zhan, Tianrong; Song, Yang; Li, Xianjun; Hou, Wanguo

    2016-07-01

    The plate-like Zn-Al layered double hydroxide modified with 1-aminopropyl-3-methylimidzaolium tetrafluoroborate (named as ILs-LDH) was synthesized by coprecipitation method. Several techniques confirmed the layered structure of ILs-LDH with a disk-like morphology. A novel electrochemical sensor based on ILs-LDH modified glass carbon electrode (GCE) was developed for bisphenol A (BPA) determination. Experimental factors including modified content, pH, scan rate, accumulation time and potential had been carefully optimized. ILs-LDH/GCE performed the excellent electro-oxidation ability toward BPA with the more negative oxidation overpotential and larger peak current than bare GCE or LDH/GCE. Differential pulse voltammetry determination of BPA afforded a wider linear range from 0.02 to 3μM with the detection limit of 4.6nM (S/N=3). The fabricated sensor demonstrated an acceptable reproducibility, good stability and high sensitivity. The proposed method was successfully used to detect BPA in real water samples with satisfactory recovery ranging from 94.9% to 102.0%. PMID:27127064

  15. ENERGY-LOSS FUNCTIONS DERIVED FROM REELS SPECTRA FOR ALUMINUM

    Institute of Scientific and Technical Information of China (English)

    Z.M. Zhang; Z.J. Ding; H.M. Li; K. Salma; X. Sun; R. Shimizu; T. Koshikawa; K. Goto

    2005-01-01

    The effective energy loss functions for Al have been derived from differential inverse inelastic mean free path based on the extended Landau approach. It has been revealed that the effective energy loss function is very close in value to the theoretical surface energy loss function in the lower energy loss region but gradually approaches the theoretical bulk energy loss function in the higher energy loss region. Moreover, the intensity corresponding to surface excitation in effective energy loss functions decreases with the increase of primary electron energy. These facts show that the present effective energy loss function describes not only surface excitation but also bulk excitation. At last, REELS spectra simulated by Monte Carlo method based on use of the effective energy loss functions has reproduced the experimental REELS spectra with considerable success.

  16. The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Khan, Wilayat, E-mail: walayat76@gmail.com [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

    2014-04-01

    Highlights: • FP-LAPW technique is used for calculating the electronic structure. • The band structure shows that the calculated compound is semiconductor. • The complex dielectric function has been calculated. • Nonlinear optical properties has also been calculated. • This compound can be used for molecular engineering of the crystals. - Abstract: Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, electronic charge density, linear and non-linear optical properties of α-LiAlTe{sub 2} compound having tetragonal symmetry with space group I4{sup ¯}2d. The electronic structure are calculated using the Ceperley Alder local density approach (CA-LDA), Perdew Burke and Ernzerhof generalize gradient approach (PBE-GGA), Engel–Vosko generalize gradient approach (EVGGA) and modified Becke Johnson approach (mBJ). Band structure calculations of (α-LiAlTe{sub 2}) depict semiconducting nature with direct band gap of 2.35 eV (LDA), 2.48 eV (GGA), 3.05 eV (EVGGA) and 3.13 eV (mBJ), which is comparable to experimental value. The calculated electronic charge density show ionic interaction between Te and Li atoms and polar covalent interaction between Al and Te atoms. Some optical susceptibilities like dielectric constants, refractive index, extension co-efficient, reflectivity and energy loss function have been calculated and analyzed on the basis of electronic structure. The compound α-LiAlTe{sub 2} provides a considerable negative value of birefringence of −0.01. Any anisotropy observed in the linear optical properties which are in favor to enhance the nonlinear optical properties. The symbol χ{sub abc}{sup (2)}(ω) represents the second order nonlinear optical susceptibilities, possess six non-zero components in this symmetry (tetragonal), called: 1 2 3, 2 1 3, 2 3 1, 1 3 2, 3 1 2 and 3 2 1

  17. AL Amyloidosis

    Directory of Open Access Journals (Sweden)

    Desport Estelle

    2012-08-01

    Full Text Available Abstract Definition of the disease AL amyloidosis results from extra-cellular deposition of fibril-forming monoclonal immunoglobulin (Ig light chains (LC (most commonly of lambda isotype usually secreted by a small plasma cell clone. Most patients have evidence of isolated monoclonal gammopathy or smoldering myeloma, and the occurrence of AL amyloidosis in patients with symptomatic multiple myeloma or other B-cell lymphoproliferative disorders is unusual. The key event in the development of AL amyloidosis is the change in the secondary or tertiary structure of an abnormal monoclonal LC, which results in instable conformation. This conformational change is responsible for abnormal folding of the LC, rich in β leaves, which assemble into monomers that stack together to form amyloid fibrils. Epidemiology AL amyloidosis is the most common type of systemic amyloidois in developed countries with an estimated incidence of 9 cases/million inhabitant/year. The average age of diagnosed patients is 65 years and less than 10% of patients are under 50. Clinical description The clinical presentation is protean, because of the wide number of tissues or organs that may be affected. The most common presenting symptoms are asthenia and dyspnoea, which are poorly specific and may account for delayed diagnosis. Renal manifestations are the most frequent, affecting two thirds of patients at presentation. They are characterized by heavy proteinuria, with nephrotic syndrome and impaired renal function in half of the patients. Heart involvement, which is present at diagnosis in more than 50% of patients, leading to restrictive cardiopathy, is the most serious complication and engages prognosis. Diagnostic methods The diagnosis relies on pathological examination of an involved site showing Congo red-positive amyloid deposits, with typical apple-green birefringence under polarized light, that stain positive with an anti-LC antibody by immunohistochemistry and

  18. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

    Science.gov (United States)

    Hine, N D M; Haynes, P D; Mostofi, A A; Payne, M C

    2010-09-21

    We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.

  19. Comparing modern measurements of the {sup 11}B(d,n{gamma}{sub 15.1}){sup 12}C excitation function with previous values

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, Kevin W.; Massey, Thomas N.; Ingram, David C. [Ohio University, Department of Physics and Astronomy, Institute of Nuclear and Particle Physics, Edwards Accelerator Laboratory, Athens, OH 45701 (United States)

    2013-04-19

    A possible means of active interrogation of special nuclear materials is detection of signature emissions following induced photofission. This method requires a probe gamma-ray beam to induce the photofission. The {sup 11}B(d,n{gamma}{sub 15.1}){sup 12}C reaction is a candidate for the source of this probe beam. The reaction is prolific and the produced 15.1 MeV gamma-ray is close to a photofission cross-section peak for {sup 235,238}U and {sup 238,239}Pu. In order to model an active interrogation system using the {sup 11}B(d,n{gamma}{sub 15.1}){sup 12}C reaction as a source probe an accurate value for its differential crosssection must be included in data libraries. Measurements of the differential cross-section for the {sup 11}B(d,n{gamma}{sub 15.1}){sup 12}C reaction have been carried out with a BGO detector and found to differ from previous measurements reported by Kavanagh (1958) and Kuan (1964). The discrepancy in the measurements may be explained by examining the detector response function used by Kavanagh and presumably Kuan to that modeled with MCNP5. A comparison of the MCNP5 and Kavanagh detector response functions normalized to the 15.1 MeV gamma-ray peak pulse height shows a factor of approximately 1.7 difference in integrated counts. Applying this correction to the differential cross-section previously reported by Kuan brings the values into agreement, within uncertainties, to the more recent measurements. The evaluation of the detector response function for the 15.1 MeV gamma-ray signal in the NaI detector reported by Kavanagh to that modeled by MCNP5 is shown. This result is applied to the comparison of recent measurements on the {sup 11}B(d,n{gamma}{sub 15.1}){sup 12}C reaction differential cross-section to those previously reported.

  20. The fusion excitation function for a positive Q-value system at near and deep sub-barrier energies using Skyrme energy density formalism

    International Nuclear Information System (INIS)

    In this paper, without any adjustment, the nuclear interaction potential is obtained in semiclassical extended Thomas-Fermi approach of the Skyrme energy density formalism, where the potential is expressed as the sum of (i) spin-orbit density independent part (attractive) and (ii) the spin-orbit density dependent potential part (repulsive), following our earlier work for arbitrarily chosen Skyrme force SIV over the center of mass energy range 20 to 30 MeV. The total interaction potential is obtained by adding Coulomb potential directly to the nuclear potential. The characteristics of the said interaction potential are used in Wong's formula to calculate the fusion cross-section as a function of center of mass energies

  1. Electron energy distribution functions and fractional power transfer in “cold” and excited CO{sub 2} discharge and post discharge conditions

    Energy Technology Data Exchange (ETDEWEB)

    Pietanza, L. D., E-mail: luciadaniela.pietanza@cnr.it; Colonna, G.; D' Ammando, G.; Laricchiuta, A.; Capitelli, M. [Nanotec-CNR, sect. Bari, via Amendola 122/D, 70126 Bari (Italy)

    2016-01-15

    A Boltzmann equation, in the presence of superelastic vibrational and electronic collisions and of electron-electron Coulomb collisions, has been solved in CO{sub 2} plasma in discharge and post discharge conditions. Superelastic vibrational collisions play an important role in affecting the electron energy distribution function (eedf) in a wide range of the reduced electric field E/N and of vibrational temperatures characterizing the vibrational modes of CO{sub 2}. An important result is the dependence of fractional power losses and of the relevant rate coefficients on the vibrational temperatures of the system. Superelastic electronic collisions, on the other hand, are the main processes affecting eedf and related quantities in the post discharge conditions (i.e., E/N = 0). In particular at low vibrational temperatures, the superelastic electronic collisions form an important plateau in the eedf, largely influencing the rate coefficients and the fractional power transfer.

  2. Thermal electronic excitations in liquid metals

    OpenAIRE

    Chisolm, Eric D.; Bock, Nicolas; Rudin, Sven P.; Wallace, Duane C.

    2013-01-01

    Thermal electronic excitations in metal crystals are calculated by starting with a reference structure for the nuclei: the crystal structure of the appropriate phase. Here we explain the corresponding theory for metal liquids, starting with an appropriate reference structure for a liquid. We explain the significance of these structures, and we briefly review how to find them and calculate their properties. Then we examine the electronic densities of states for liquid structures of Na, Al, and...

  3. Self-excitation of space charge waves

    DEFF Research Database (Denmark)

    Lyuksyutov, Sergei; Buchhave, Preben; Vasnetsov, Mikhail

    1997-01-01

    We report a direct observation of space charge waves in photorefractive crystals with point group 23 (sillenites) based on their penetration into an area with uniform light illumination. It is shown experimentally that the quality factor of the waves increases substantially with respect to what...... current theory predicts [B. Sturman el al., Appl. Phys. A 55, 235 (1992)]. This results in the appearance of strong spontaneous beams caused by space charge wave self-excitation....

  4. Hardness and excitation energy

    Indian Academy of Sciences (India)

    Á Nagy

    2005-09-01

    The concept of the ensemble Kohn-Sham hardness is introduced. It is shown that the first excitation energy can be given by the Kohn-Sham hardness (i.e. the energy difference of the ground-state lowest unoccupied and highest occupied levels) plus an extra term coming from the partial derivative of the ensemble exchange-correlation energy with respect to the weighting factor in the limit → 0. It is proposed that the first excitation energy can be used as a reactivity index instead of the hardness.

  5. Excitation Methods for Bridge Structures

    Energy Technology Data Exchange (ETDEWEB)

    Farrar, C.R.; Duffy, T.A.; Cornwell, P.J.; Doebling, S.W.

    1999-02-08

    This paper summarizes the various methods that have been used to excited bridge structures during dynamic testing. The excitation methods fall into the general categories of ambient excitation methods and measured-input excitation methods. During ambient excitation the input to the bridge is not directly measured. In contrast, as the category label implies, measured-input excitations are usually applied at a single location where the force input to the structure can be monitored. Issues associated with using these various types of measurements are discussed along with a general description of the various excitation methods.

  6. Thermal Shock Resistance of Al2O3-TiC Functionally Gradient Ceramics with Symmetrical Structure%Al2O3-TiC对称型梯度功能陶瓷材料的抗热震性

    Institute of Scientific and Technical Information of China (English)

    赵军; 丁代存; 艾兴

    2005-01-01

    采用摄动法推导出无限大对称型梯度功能材料(Functionally Gradient Materials,FGM)平板表面达到临界热应力的临界温差△Tc的表达式,作为对称型FGM陶瓷的抗热震参数.通过数值计算和分析,提出了高抗热震性对称型FGM陶瓷材料的设计原则:中心层的热膨胀系数和热扩散率应高于表面层,而中心层的弹性模量和泊松比应低于表面层.最后,进行了Al2O3-TiC对称型FGM陶瓷与均质陶瓷材料的抗热震对比试验.结果表明,本研究提出的高抗热震性对称型FGM陶瓷材料的设计原则是正确的.

  7. Role of two-electron processes in the excitation-ionization of lithium atoms by fast ion impact

    CERN Document Server

    Kirchner, T; Gulyás, L

    2015-01-01

    We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \\textit{et al.}, Phys. Rev. Lett. \\textbf{109}, 113202 (2012)]. Starting from an independent-electron model based on determinantal wave functions and using single-electron basis generator method and continuum distorted-wave with eikonal initial-state calculations we show that pure single ionization of a lithium $K$-shell electron is too weak a process to explain the measured single differential cross section. Rather, our analysis suggests that two-electron excitation-ionization processes occur and have to be taken into account when comparing with the data. Good agreement is obtained only if we replace the independent-electron calculation by an independent-event model for one of the excitation-ionization processes and also take a shake-off process into account.

  8. ALS - resources

    Science.gov (United States)

    Resources - ALS ... The following organizations are good resources for information on amyotrophic lateral sclerosis : Muscular Dystrophy Association -- mda.org/disease/amyotrophic-lateral-sclerosis National Amyotrophic Lateral Sclerosis (ALS) Registry -- ...

  9. Positron excitation of neon

    Science.gov (United States)

    Parcell, L. A.; Mceachran, R. P.; Stauffer, A. D.

    1990-01-01

    The differential and total cross section for the excitation of the 3s1P10 and 3p1P1 states of neon by positron impact were calculated using a distorted-wave approximation. The results agree well with experimental conclusions.

  10. Decoherence at constant excitation

    Science.gov (United States)

    Torres, J. M.; Sadurní, E.; Seligman, T. H.

    2012-02-01

    We present a simple exactly solvable extension of the Jaynes-Cummings model by adding dissipation. This is done such that the total number of excitations is conserved. The Liouville operator in the resulting master equation can be reduced to blocks of 4×4 matrices.

  11. Decoherence at constant excitation

    CERN Document Server

    Torres, Juan Mauricio; Seligman, Thomas H

    2011-01-01

    We present a simple exactly solvable extension of of the Jaynes-Cummings model by adding dissipation. This is done such that the total number of excitations is conserved. The Liouville operator in the resulting master equation can be reduced to blocks of $4\\times 4$ matrices.

  12. Excited lepton search

    International Nuclear Information System (INIS)

    Using the CELLO detector at PETRA we have searched for excited leptons by studying e+e- interactions which yield rho+rho-γγ, rho+rho-γ and γγ final states, where l=e, μ or tau. We observe good agreement with QED and set new limits on e*, μ* and tau* production

  13. A novel p-type and metallic dual-functional Cu-Al2O3 ultra-thin layer as the back electrode enabling high performance of thin film solar cells.

    Science.gov (United States)

    Lin, Qinxian; Su, Yantao; Zhang, Ming-Jian; Yang, Xiaoyang; Yuan, Sheng; Hu, Jiangtao; Lin, Yuan; Liang, Jun; Pan, Feng

    2016-09-14

    Increasing the open-circuit voltage (Voc) along with the fill factor (FF) is pivotal for the performance improvement of solar cells. In this work, we report the design and construction of a new structure of CdS/CdTe/Al2O3/Cu using the atomic layer deposition (ALD) method, and then we control Cu diffusion through the Al2O3 atomic layer into the CdTe layer. Surprisingly, this generates a novel p-type and metallic dual-functional Cu-Al2O3 atomic layer. Due to this dual-functional character of the Cu-Al2O3 layer, an efficiency improvement of 2% in comparison with the standard cell was observed. This novel dual-functional back contact structure could also be introduced into other thin film solar cells for their efficiency improvement. PMID:27384986

  14. Item response theory analysis of the Amyotrophic Lateral Sclerosis Functional Rating Scale-Revised in the Pooled Resource Open-Access ALS Clinical Trials Database.

    Science.gov (United States)

    Bacci, Elizabeth D; Staniewska, Dorota; Coyne, Karin S; Boyer, Stacey; White, Leigh Ann; Zach, Neta; Cedarbaum, Jesse M

    2016-01-01

    Our objective was to examine dimensionality and item-level performance of the Amyotrophic Lateral Sclerosis Functional Rating Scale-Revised (ALSFRS-R) across time using classical and modern test theory approaches. Confirmatory factor analysis (CFA) and Item Response Theory (IRT) analyses were conducted using data from patients with amyotrophic lateral sclerosis (ALS) Pooled Resources Open-Access ALS Clinical Trials (PRO-ACT) database with complete ALSFRS-R data (n = 888) at three time-points (Time 0, Time 1 (6-months), Time 2 (1-year)). Results demonstrated that in this population of 888 patients, mean age was 54.6 years, 64.4% were male, and 93.7% were Caucasian. The CFA supported a 4* individual-domain structure (bulbar, gross motor, fine motor, and respiratory domains). IRT analysis within each domain revealed misfitting items and overlapping item response category thresholds at all time-points, particularly in the gross motor and respiratory domain items. Results indicate that many of the items of the ALSFRS-R may sub-optimally distinguish among varying levels of disability assessed by each domain, particularly in patients with less severe disability. Measure performance improved across time as patient disability severity increased. In conclusion, modifications to select ALSFRS-R items may improve the instrument's specificity to disability level and sensitivity to treatment effects. PMID:26473473

  15. Excitation functions and yields of proton induced reactions at intermediate energies leading to important diagnostics radioisotopes of {sup 52}Fe, {sup 77}Br, {sup 82}Rb, {sup 97}Ru, {sup 111}In, {sup 123}I, {sup 127}Xe, {sup 128}Cs, {sup 178}Ta and {sup 201}Tl

    Energy Technology Data Exchange (ETDEWEB)

    Rurarz, E. [Soltan Inst. for Nuclear Studies, Otwock-Swierk (Poland)

    1994-12-31

    This report describes investigations of the excitation functions of the proton induced reactions on 14 targets (Mn, Co, Br, Rb, {sup 99}Tc, {sup 113}Cd, {sup 114}Cd, Cd, I, Cs, Ta, {sup 206,207,208}Pb) leading directly or indirectly to the formation of radionuclides {sup 52}Fe, {sup 77}Br, {sup 82}Rb, {sup 97}Ru, {sup 111}In, {sup 123}I, {sup 127}Xe, {sup 128}Cs, {sup 178}Ta and {sup 201}Tl frequently used in diagnostic procedures of nuclear medicine. The measurements of the excitation functions were made over a wide proton energy range from the reaction threshold up to 100 MeV using the stacked foil (or pellet) technique. Small energy steps were used to allow for accurate determination of the structure of excitation functions. For {sup 97}Ru, {sup 111}In and {sup 127}Xe formation with protons, new reaction channels and targets were used and data concerning this method are published for the first time. The data for {sup 52}Fe, {sup 77}Br, {sup 82}Rb, {sup 123}I, {sup 128}Cs and {sup 201}Tl obtained in the present work for the E{sub p}=70-100 MeV region are also published for the first time. The measured excitation functions for the formation of desired (and undesired) radionuclides (altogether 28 excitation functions) are compared with the theoretical ones calculated on the basis of a hybrid model of nuclear reactions in the form of the Overlaid Alice computer code. In order to determine the contribution of the competitive reaction channels to the purity of the produced, desired radionuclide, the excitation functions of the accompanying reactions were also calculated. The 122 calculated excitation functions for the possible contaminant are given. The comparison of experimental excitation functions with the results of model calculations showed satisfactory agreement; no parameter adjustment for individual reaction products was undertaken. Production yields for 28 radionuclides mentioned above were determined (author). 262 refs, 65 figs, 34 tabs.

  16. Reactivity determination of the Al2O3-B4C burnable poison as a function of its concentration in the IPEN/MB-01 reactor

    International Nuclear Information System (INIS)

    Burnable poison rods made of Al2O3-B4C pellets with different concentrations of 10B have been manufactured for a set of experiments in the IPEN/MB-01 zero-power reactor. The experiments evaluated the reactivity of the burnable poison rods as a function of the 10B concentration, and the shadowing effect on the control rod reactivity worth as a function of the distance between the burnable position rods and the control rod. The results showed that the burnable poison rods have a non-linear behavior as function of the 10 B concentration, starting to reach an asymptotic value for concentrations higher than 7 g/cm3 of 10B. The shadowing effect on the control rods was substantial. When the burnable poison rods were beside the control rod, its reactivity worth decreased as much as 30 %, and when they were 10,5 cm distant, the control rod worth decreased by 7 %. The MCNP results for the burnable poison reactivity effects agreed within experimental errors with the measured values. (author)

  17. Nonuniform temperature dependence of the reactivity of disordered VOx/κ-Al2O3(001) surfaces: A density functional theory based Monte Carlo study

    Science.gov (United States)

    Fortrie, Rémy; Todorova, Tanya K.; Ganduglia-Pirovano, M. Verónica; Sauer, Joachim

    2008-12-01

    Periodic density functional theory (DFT) calculations concerning VOx/κ-Al2O3(001) surfaces are used for parametrizing Monte Carlo simulations performed on a mesoscopic scale surface sample (41.95×48.80 nm2). New structural and chemical information are then obtained that are not accessible from DFT calculations: segregation, short- and long-range ordering, and the effect of the temperature on the reducibility. The reducibility of the surface is investigated for locating chemical potential regions where the catalyst is especially reactive for oxidation reactions. Comparison with the V2O5(001) surface at catalytic conditions (800 K, 1 bar) is performed. The reducibility exhibits an unexpectedly strong temperature dependence.

  18. Application of modified inverse method to determine flow stress function of AlMgSi(A) alloy under hot forming conditions

    International Nuclear Information System (INIS)

    Application of modified inverse method to describe flow curves of AlMgSi(A) aluminium alloy has been presented in the present study. The curves have been determined in compression test carried out at temperatures of 300 deg. C, 400 deg. C and 500 deg. C and strain rates of 0.1 s-1, 1 s-1 and 10 s-1 for cylindrical test pieces. Modification of inverse method consisted in determination of flow function parameters on grounds of the values of deformation parameters (strain, strain rate, temperature) obtained from simulation has been proposed. By means of such computation algorithm, application of time-consuming optimisation methods has been avoided and consistency of theoretical and experimental values of forces has been quickly achieved

  19. The Functions of Onomatopoeia in Modern English and Arabic Poetry: A Study in Selected Poems by Lawrence and al-Sayyab

    Directory of Open Access Journals (Sweden)

    Haitham K. Al-Zubbaidi

    2014-12-01

    Full Text Available Onomatopoeia has always been a functional poetic device which enjoys a high sound significance in the poetry of many languages. In modern English and Arabic poetry alike, it proves to be vital and useful at different levels: musical, thematic and at the level of meaning. Still, the cultural difference looms large over the ways it is employed by the poets of each. The present paper investigates the employment of onomatopoeia in the poetry of D. H. Lawrence (1885-1930 and Badr Shakir al-Sayyab (1926-1964 who are chosen due to the importance they enjoy in modern English and Arabic poetry and the richness of their poems in onomatopoeias.  The conclusions reached at are in a sense related to cultural differences which govern the use of onomatopoeia for specific aims rather than for others.

  20. Critical current densities of Jelly-Roll and powder metallurgy Nb3Al wires as a function of temperature and magnetic field

    International Nuclear Information System (INIS)

    Critical current densities of multi-filamentary Nb3Al wire made with the Jelly-Roll process (JR) and mono-core powder metallurgy process (PM) wire were measured as a function of temperature and magnetic field. The temperature dependence of the resistive critical field Bc2 was measured in PM wires. There is a significant difference between these resistive Bc2 values and the ones determined by Kramer plots. The field dependence of the critical current depends on the manufacturing method. In general, it follows a relationship that falls between pure Kramer and one where the pinning force is inversely proportional with B2. In contrast with Nb3Sn no maximum in the bulk pinning force is observed down to 3 T (0.15MxBc2)

  1. Novel joining of dissimilar ceramics in the Si{sub 3}N{sub 4}-Al{sub 2}O{sub 3} system using polytypoid functional gradients

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Caroline Sunyong

    2001-08-22

    A unique approach to crack-free joining of heterogeneous ceramics is demonstrated by the use of sialon polytypoids as Functionally Graded Materials (FGM) as defined by the phase diagram in the system, Si3N4-Al2O3. Polytypoids in the Al2O3-Si3N4 system offer a path to compatibility for such heterogeneous ceramics. The first part of the dissertation describes successful hot press sintering of multilayered FGM's with 20 layers of thickness 500 mm each. Transmission Electron Microscopy was used to identify the polytypoids at the interfaces of different areas of the joint. It has been found that the 15R polytypoid was formed in the Al2O3-contained layers and the 12H polytypoid was formed in the Si3N4-contained layers. The second part of the dissertation discusses the mechanical properties of these polytypoidally joined Si3N4-Al2O3. The thermal stresses of this FGM junction were analyzed using a finite element analysis program (FEAP) taking into account both coefficient of thermal expansion (CTE) and modulus variations. From this analysis, the result showed a dramatic decrease in radial, axial and hoop stresses as the FGM changes from three layers to 20 graded layers. Scaling was considered, showing that the graded transition layer should constitute about 75 percent or more of the total sample thickness to reach a minimal residual stress. Oriented Vickers indentation testing was used to qualitatively characterize the strengths of the joint and the various interfaces. The indentation cracks were minimally or not deflected at the sialon layers, implying strong interfaces. Finally, flexural testing was conducted at room temperature and at high temperature. The average strength at room temperature was found to be 581 MPa and the average strength at high temperature (1200 degrees C) was found to be 262 MPa. Scanning electron microscope observation of fracture surfaces at a different loading rates indicated that the strength loss at higher temperatures was consistent with

  2. Excited-State Effective Masses in Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    George Fleming, Saul Cohen, Huey-Wen Lin

    2009-10-01

    We apply black-box methods, i.e. where the performance of the method does not depend upon initial guesses, to extract excited-state energies from Euclidean-time hadron correlation functions. In particular, we extend the widely used effective-mass method to incorporate multiple correlation functions and produce effective mass estimates for multiple excited states. In general, these excited-state effective masses will be determined by finding the roots of some polynomial. We demonstrate the method using sample lattice data to determine excited-state energies of the nucleon and compare the results to other energy-level finding techniques.

  3. Direct excitation of butterfly states in Rydberg molecules

    Science.gov (United States)

    Lippe, Carsten; Niederpruem, Thomas; Thomas, Oliver; Eichert, Tanita; Ott, Herwig

    2016-05-01

    Since their first theoretical prediction Rydberg molecules have become an increasing field of research. These exotic states originate from the binding of a ground state atom in the electronic wave function of a highly-excited Rydberg atom mediated by a Fermi contact type interaction. A special class of long-range molecular states, the butterfly states, were first proposed by Greene et al.. These states arise from a shape resonance in the p-wave scattering channel of a ground state atom and a Rydberg electron and are characterized by an electron wavefunction whose density distribution resembles the shape of a butterfly. We report on the direct observation of deeply bound butterfly states of Rydberg molecules of 87 Rb. The butterfly states are studied by high resolution spectroscopy of UV-excited Rydberg molecules. We find states bound up to - 50 GHz from the 25 P1/2 , F = 1 state, corresponding to binding lengths of 50a0 to 500a0 and with permanent electric dipole moments of up to 500 Debye. This distinguishes the observed butterfly states from the previously observed long range Rydberg molecules in rubidium.

  4. Excited nuclei fragmentation

    International Nuclear Information System (INIS)

    Experimental indications leading to the thought of a very excited nucleus fragmentation are resumed. Theoretical approaches are briefly described; they are used to explain the phenomenon in showing off they are based on a minimum information principle. This model is based on time dependent Thomas-Fermi calculation which allows the mean field effect description, and with a site-bound percolation model which allows the fluctuation description

  5. Cytokines and brain excitability

    OpenAIRE

    Galic, Michael A.; Riazi, Kiarash; Pittman, Quentin J.

    2011-01-01

    Cytokines are molecules secreted by peripheral immune cells, microglia, astrocytes and neurons in the central nervous system. Peripheral or central inflammation is characterized by an upregulation of cytokines and their receptors in the brain. Emerging evidence indicates that pro-inflammatory cytokines modulate brain excitability. Findings from both the clinical literature and from in vivo and in vitro laboratory studies suggest that cytokines can increase seizure susceptibility and may be in...

  6. Excitation functions of the nat-Ta(p,x)178m2Hf and nat-W(p,x)178m2Hf reactions at energies up to 2600 MeV

    CERN Document Server

    Titarenko, Yu E; Pavlov, K V; Titarenko, A Yu; Zhivun, V M; Chauzova, M V; Ignatyuk, A V; Mashnik, S G; Leray, S; Boudard, A; David, J -C; Mancusi, D; Cugnon, J; Yariv, Y; Nishihara, K; Matsuda, N; Kumawat, H; Stankovsky, A Yu

    2015-01-01

    Due to potential level of energy intensity 178m2Hf is an extremely interesting isomer. One possible way to produce this isomer is irradiation of nat-Ta or nat-W samples with high energy protons. Irradiation of nat-Ta and nat-W samples performed for other purposes provides an opportunity to study the corresponding reactions. This paper pre-sents the 178m2Hf independent production cross sections for both targets measured by the gamma-ray spectrometry method. The reaction excitation functions have been obtained for the proton energies from 40 up to 2600 MeV. The experimental results were compared with calculations by various versions of the intranuclear cascade model in the well-known codes: ISABEL, Bertini, INCL4.5+ABLA07, PHITS, CASCADE07 and CEM03.02. The isomer ratio for the nat-Ta(p,x)178m2Hf reaction is evaluated on the basis of the available data.

  7. Phospholipase A2 - nexus of aging, oxidative stress, neuronal excitability and functional decline of the aging nervous system? Insights from a snail model system of neuronal aging and age-associated memory impairment.

    Directory of Open Access Journals (Sweden)

    Petra Maria Hermann

    2014-12-01

    Full Text Available TThe aging brain can undergo a range of changes varying from subtle structural and physiological changes causing only minor functional decline under healthy normal aging conditions, to severe cognitive or neurological impairment associated with extensive loss of neurons and circuits due to age-associated neurodegenerative disease conditions. Understanding how biological aging processes affect the brain and how they contribute to the onset and progress of age-associated neurodegenerative diseases is a core research goal in contemporary neuroscience. This review focuses on the idea that changes in intrinsic neuronal electrical excitability associated with (peroxidation of membrane lipids and activation of phospholipase A2 (PLA2 enzymes are an important mechanism of learning and memory failure under normal aging conditions. Specifically, in the context of this special issue on the Biology of cognitive aging we (1 portray the opportunities offered by the identifiable neurons and behaviorally characterized neural circuits of the freshwater snail Lymnaea stagnalis in neuronal aging research and (2 recapitulate recent insights indicating a key role of lipid peroxidation-induced PLA2 as instruments of aging, oxidative stress and inflammation in age-associated neuronal and memory impairment in this model system. The findings are discussed in view of accumulating evidence suggesting involvement of analogous mechanisms in the etiology of age-associated dysfunction and disease of the human and mammalian brain.

  8. Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Xing; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

    2015-12-21

    We revisit the formalism of the spin-adapted, spin-flip (SA-SF) configuration-interaction singles (CIS) method based on a tensor equation-of-motion formalism that affords proper spin eigenstates without sacrificing single-reference simplicity. Matrix elements for SA-SF-CIS are then modified in a manner similar to collinear spin-flip time-dependent density functional theory (SF-TDDFT), to include a DFT exchange-correlation correction. The performance of this method, which we call SA-SF-DFT, is evaluated numerically and we find that it systematically improves the energies of electronic states that exhibit significant spin contamination within the conventional SF-TDDFT approach. The new method cures the state assignment problem that plagues geometry optimizations and ab initio molecular dynamics simulations using traditional SF-TDDFT, without sacrificing computational efficiency, and furthermore provides correct topology at conical intersections, including those that involve the ground state, unlike conventional TDDFT. As such, SA-SF-DFT appears to be a promising method for generating excited-state potential energy surfaces at DFT cost.

  9. Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

    Science.gov (United States)

    Zhang, Xing; Herbert, John M.

    2015-12-01

    We revisit the formalism of the spin-adapted, spin-flip (SA-SF) configuration-interaction singles (CIS) method based on a tensor equation-of-motion formalism that affords proper spin eigenstates without sacrificing single-reference simplicity. Matrix elements for SA-SF-CIS are then modified in a manner similar to collinear spin-flip time-dependent density functional theory (SF-TDDFT), to include a DFT exchange-correlation correction. The performance of this method, which we call SA-SF-DFT, is evaluated numerically and we find that it systematically improves the energies of electronic states that exhibit significant spin contamination within the conventional SF-TDDFT approach. The new method cures the state assignment problem that plagues geometry optimizations and ab initio molecular dynamics simulations using traditional SF-TDDFT, without sacrificing computational efficiency, and furthermore provides correct topology at conical intersections, including those that involve the ground state, unlike conventional TDDFT. As such, SA-SF-DFT appears to be a promising method for generating excited-state potential energy surfaces at DFT cost.

  10. Kinematically complete measurement of the {sup 1}H({sup 18}F,p){sup 18}F excitation function for the astrophysically important 7.08-MeV state in {sup 19}Ne

    Energy Technology Data Exchange (ETDEWEB)

    Bardayan, D. W.; Blackmon, J. C.; Bradfield-Smith, W.; Brune, C. R.; Champagne, A. E.; Davinson, T.; Johnson, B. A.; Kozub, R. L.; Lee, C. S.; Lewis, R. (and others)

    2000-10-01

    Knowledge of the astrophysical {sup 18}F(p,{alpha}){sup 15}O rate is important for understanding gamma-ray emission from novae and heavy-element production in x-ray bursts. A state with E{sub x}{approx_equal}7.08 MeV in {sup 19}Ne provides an s-wave resonance and, depending on its properties, could dominate the {sup 18}F(p,{alpha}){sup 15}O rate. By measuring a kinematically complete {sup 1}H({sup 18}F,p){sup 18}F excitation function with a radioactive {sup 18}F beam at the ORNL Holifield Radioactive Ion Beam Facility, we find that the {sup 19}Ne state lies at a center-of-mass energy of 665.3{+-}1.7 keV (E{sub x}=7077{+-}2 keV), has a total width of 38.5{+-}3.4 keV, and a proton partial-width of 15.8{+-}1.6 keV.

  11. Statistical dynamo theory: Mode excitation.

    Science.gov (United States)

    Hoyng, P

    2009-04-01

    We compute statistical properties of the lowest-order multipole coefficients of the magnetic field generated by a dynamo of arbitrary shape. To this end we expand the field in a complete biorthogonal set of base functions, viz. B= summation operator_{k}a;{k}(t)b;{k}(r) . The properties of these biorthogonal function sets are treated in detail. We consider a linear problem and the statistical properties of the fluid flow are supposed to be given. The turbulent convection may have an arbitrary distribution of spatial scales. The time evolution of the expansion coefficients a;{k} is governed by a stochastic differential equation from which we infer their averages a;{k} , autocorrelation functions a;{k}(t)a;{k *}(t+tau) , and an equation for the cross correlations a;{k}a;{l *} . The eigenfunctions of the dynamo equation (with eigenvalues lambda_{k} ) turn out to be a preferred set in terms of which our results assume their simplest form. The magnetic field of the dynamo is shown to consist of transiently excited eigenmodes whose frequency and coherence time is given by Ilambda_{k} and -1/Rlambda_{k} , respectively. The relative rms excitation level of the eigenmodes, and hence the distribution of magnetic energy over spatial scales, is determined by linear theory. An expression is derived for |a;{k}|;{2}/|a;{0}|;{2} in case the fundamental mode b;{0} has a dominant amplitude, and we outline how this expression may be evaluated. It is estimated that |a;{k}|;{2}/|a;{0}|;{2} approximately 1/N , where N is the number of convective cells in the dynamo. We show that the old problem of a short correlation time (or first-order smoothing approximation) has been partially eliminated. Finally we prove that for a simple statistically steady dynamo with finite resistivity all eigenvalues obey Rlambda_{k}<0 .

  12. Concepts of Highly Excited Electronic Systems

    Science.gov (United States)

    Berakdar, Jamal

    2003-05-01

    Knowledge of the excitation characteristics of matter is decisive for the descriptions of a variety of dynamical processes, which are of significant technological interest. E.g. transport properties and the optical response are controlled by the excitation spectrum. This self-contained work is a coherent presentation of the quantum theory of correlated few-particle excitations in electronic systems. It begins with a compact resume of the quantum mechanics of single particle excitations. Particular emphasis is put on Green function methods, which offer a natural tool to unravel the relations between the physics of small and large electronic systems. The book contains explicit expressions for the Coulomb Green function of two charge particles and a generalization to three-body systems. Techniques for the many-body Green function of finite systems are introduced and some explicit calculations of the Green functions are given. Concrete examples are provided and the theories are contrasted with experimental data, when available. The second volume presents an up-to-date selection of applications of the developed concepts and a comparison with available experiments is made

  13. Ironless asynchronous motors with superconducting auxiliary excitation

    International Nuclear Information System (INIS)

    Describes induction motors having an outer squirrel-cage or slip-ring rotor driving the shaft, and an inner, free-running rotor with the function of compensating the reactive load of the stator. Investigates theoretically the suggestion that a superconducting inner rotor would also produce very high excitation, and enable the iron circuits to be dispensed with. (R.W.S.)

  14. Excitation of Alfven Waves and Pulsar Radio Emission

    OpenAIRE

    Lyutikov, Maxim

    1999-01-01

    We analyze mechanisms of the excitation of Alfv\\'{e}n wave in pulsar magnetospheres as a possible source of pulsar radio emission generation. We find that Cherenkov excitation of obliquely propagating Alfv\\'{e}n waves is inefficient, while excitation at the anomalous cyclotron resonance by the particles from the primary beam and from the tail of the bulk distribution function may have a considerable growth rate. The cyclotron instability on Alfv\\'{e}n waves occurs in the kinetic regime still ...

  15. Synchronization of chaos in non-identical parametrically excited systems

    Energy Technology Data Exchange (ETDEWEB)

    Idowu, B.A. [Department of Physics, Lagos State University, Ojo (Nigeria)], E-mail: babaidowu@yahoo.com; Vincent, U.E. [Department of Physics, Olabisi Onabanjo University, P.M.B 2002, Ago-Iwoye (Nigeria)], E-mail: ue_vincent@yahoo.com; Njah, A.N. [Department of Physics, University of Agriculture, Abeokuta (Nigeria)

    2009-03-15

    In this paper, we investigate the synchronization of chaotic systems consisting of non-identical parametrically excited oscillators. The active control technique is employed to design control functions based on Lyapunov stability theory and Routh-Hurwitz criteria so as to achieve global chaos synchronization between a parametrically excited gyroscope and each of the parametrically excited pendulum and Duffing oscillator. Numerical simulations are implemented to verify the results.

  16. Core electron excitations in U(4+): modelling of the nd(10)5f(2)→nd(9)5f(3) transitions with n = 3, 4 and 5 by ligand field tools and density functional theory.

    Science.gov (United States)

    Ramanantoanina, Harry; Kuri, Goutam; Daul, Claude; Bertsch, Johannes

    2016-07-28

    Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO2, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U(4+) to the valence 5f. The model describes the procedure to resolve non-empirically the multiplet energy levels originating from the two-open-shell system with d and f electrons and to calculate the oscillator strengths corresponding to the dipole allowed d(10)f(2)→ d(9)f(3) transitions appropriate to represent the d electron excitation process. In the first step, the energy and UO2 unit-cell volume corresponding to the minimum structures are determined using the Hubbard model (DFT+U) approach. The model of the optical properties due to the uranium nd(10)5f(2)→nd(9)5f(3) transitions, with n = 3, 4 and 5, has been tackled by means of electronic structure calculations based on the ligand field concept emulating the Slater-Condon integrals, the spin-orbit coupling constants and the parameters of the ligand field potential needed by the ligand field Hamiltonian from Density Functional Theory. A deep-rooted theoretical procedure using the LFDFT approach has been established for actinide-bearing systems that can be valuable to compute targeted results, such as spectroscopic details at the electronic scale. As a case study, uranium dioxide has been considered because it is a nuclear fuel material, and both atomic and electronic structure calculations are indispensable for a deeper understanding of irradiation driven microstructural changes occurring in this material. PMID:27356168

  17. Heavy fragments emission from highly excited nuclei

    International Nuclear Information System (INIS)

    In the intermediate energy domain, the high amount of excitation energy and angular momentum deposited in the nuclei allow the emission of fragments heavier than the usual evaporation particles to have a significant cross section. The study of the properties characterizing the production of these fragments could be a good way to investigate the mechanisms which contribute to formation of hot nuclei and the limits for linear momentum and excitation energy deposited in the nucleus, as well as possible deformations related to these high temperatures. These phenomena might depend much on the center of mass energies and angular momenta. In order to analyse these entrance channel effects3, we chose to study the following systems: Kr + C, Kr + Al, Kr + Ti at an incident energy of the Kr beam delivered by GANIL of 2216 MeV. 7 figs, 1 tab, 9 refs

  18. Energy calculation of 2s2 1S, 2p2 1D, 3s2 1S, 3p2 1D, 3d2 1G, 4p2 1D, 4d2 1D, 4f2 1I doubly excited states using a new wave function to four terms for 2 ≤ Z ≤ 15

    Science.gov (United States)

    Sow, B.; Sow, M.; Gning, Y.; Traore, A.; Ndao, A. S.; Wague, A.

    2016-06-01

    Calculation of the energy levels of atoms and ions with 2 ≤ Z ≤ 15 are carried out in this paper using a Hyllerass approximation. The method used is one of Screen Constant by Nuclear Charge Unit to calculate the total energy of two-electron atomic systems in ground and different doubly excited states. Employing a new wave function including correlation, we were able to calculate excited states (nl)2 (n ≤ 4). The Comparison of these results with the ones of other methods shows a good agreement.

  19. Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters.

    Science.gov (United States)

    Closser, Kristina D; Ge, Qinghui; Mao, Yuezhi; Shao, Yihan; Head-Gordon, Martin

    2015-12-01

    We develop a local excited-state method, based on the configuration interaction singles (CIS) wave function, for large atomic and molecular clusters. This method exploits the properties of absolutely localized molecular orbitals (ALMOs), which strictly limits the total number of excitations, and results in formal scaling with the third power of the system size for computing the full spectrum of ALMO-CIS excited states. The derivation of the equations and design of the algorithm are discussed in detail, with particular emphasis on the computational scaling. Clusters containing ∼500 atoms were used in evaluating the scaling, which agrees with the theoretical predictions, and the accuracy of the method is evaluated with respect to standard CIS. A pioneering application to the size dependence of the helium cluster spectrum is also presented for clusters of 25-231 atoms, the largest of which results in the computation of 2310 excited states per sampled cluster geometry. PMID:26609558

  20. Pilot testing of a hydraulic bridge exciter

    Directory of Open Access Journals (Sweden)

    Andersson Andreas

    2015-01-01

    Full Text Available This paper describes the development of a hydraulic bridge exciter and its first pilot testing on a full scale railway bridge in service. The exciter is based on a hydraulic load cylinder with a capacity of 50 kN and is intended for controlled dynamic loading up to at least 50 Hz. The load is applied from underneath the bridge, enabling testing while the railway line is in service. The system is shown to produce constant load amplitude even at resonance. The exciter is used to experimentally determine frequency response functions at all sensor locations, which serve as valuable input for model updating and verification. An FE-model of the case study bridge has been developed that is in good agreement with the experimental results.

  1. Relations among theories of excitation transfer

    International Nuclear Information System (INIS)

    Recent applications of the generalized master equation (GME) theory for the transfer of excitation interacting linearly with phonons results in revision of some previous conclusions about relations between GME and other advanced theories: Haken-Strobl-Reineker (HSR) stochastic Liouville equation (SLE) theory, Grover-Silbey (GS) microscopic theory and Continuous Time Random Walk (CTRW) method. Two-channel memory functions (MF) derived from first principles relate entirely to those corresponding to GS and HRS approaches and unify theories of the excitation transfer. Trapping effects have pronounced influence on MFs. Coherence effects in the excitation transfer lead to a strange behaviour of ''probabilities'' in CTRW. Kenkre-Knox (KK) correspondence between MF and spectral properties has a limited applicability. Decay time obtained in such a manner could have nothing to do with much longer real coherence time. (author). 69 refs

  2. Theoretical Studies of Chemical Reactions following Electronic Excitation

    Science.gov (United States)

    Chaban, Galina M.

    2003-01-01

    The use of multi-configurational wave functions is demonstrated for several processes: tautomerization reactions in the ground and excited states of the DNA base adenine, dissociation of glycine molecule after electronic excitation, and decomposition/deformation of novel rare gas molecules HRgF. These processes involve bond brealung/formation and require multi-configurational approaches that include dynamic correlation.

  3. Percolation of optical excitation mediated by near-field interactions

    CERN Document Server

    Naruse, Makoto; Takahashi, Taiki; Aono, Masashi; Akahane, Kouichi; D'Acunto, Mario; Hori, Hirokazu; Thylen, Lars; Katori, Makoto; Ohtsu, Motoichi

    2016-01-01

    Optical excitation transfer in nanostructured matter has been intensively studied in various material systems for versatile applications. Herein, we discuss the percolation of optical excitations in randomly organized nanostructures caused by optical near-field interactions governed by Yukawa potential in a two-dimensional stochastic model. The model results demonstrate the appearance of two phases of percolation of optical excitation as a function of the localization degree of near-field interaction. Moreover, it indicates sublinear scaling with percolation distance when the light localization is strong. The results provide fundamental insights into optical excitation transfer and will facilitate the design and analysis of nanoscale signal-transfer characteristics.

  4. Modeling short-pulse laser excitation of dielectric materials

    DEFF Research Database (Denmark)

    Wædegaard, Kristian Juncher; Sandkamm, Ditte Både; Haahr-Lillevang, Lasse;

    2014-01-01

    A theoretical description of ultrashort-pulse laser excitation of dielectric materials based on strong-field excitation in the Keldysh picture combined with a multiple-rateequation model for the electronic excitation including collisional processes is presented. The model includes light attenuation...... in a self-consistent manner and changing optical properties described in a Drude picture. The model can be used to calculate the electronic excitation as a function of time and depth, and from these quantities the time-dependent optical parameters as well as the ablation depth can be derived...

  5. Multi-quasiparticle Excitations in 145Tb

    Institute of Scientific and Technical Information of China (English)

    ZhengYong; ZhouXiaohong; ZhangYuhu; T.Hayakawa; M.Oshima; T.Toh; T.Shizuma; J.Katakura; Y.Hatsukawa; M.Matsuda; H.Kusakari; M.Sugawara; K.Furuno; T.Komatsubara

    2003-01-01

    Study of in-beam γ-ray spectroscopy of 145Tb has been carried out by using 118Sn (32 S, 1p4n) 145Tb reaction. Excitation functions, X-γ-t and γ-γ-t coincidences and γ-ray anisotropies were measured. Here, t refers to the relative time difference between any two coincident γ-rays detected within ±200 ns. A level scheme of 14tTb, including 81 γ-transitions as shown in Fig.l, has been established up to 7.4 MeV in excitation energy and spinparity assignments for most of the observed levels have been done. The level structure shows characteristics of spherical nucleus. The observed states with excitation energies less than 2 MeV are interpreted by coupling an h11/2 proton to the 2+, 4+ and 3- core excitations in 144Gd. The excitation energies of these states fit wellin to the systematics of the neighboring odd-A N=80 isotones, and are well reproduced by the quasiparticle-cluster interaction calculations[1]. Semi-empirical shell model calculations[2] have been done for the higher-lying levels. The results clearly reveal the characteristic features of multiparticle configurations in a spherical nucleus. Specific configurations are proposed for the yrast and some non-yrast levels.

  6. Study on Single-phase AC Excitation of Electromotion State about Start/Generate Electricity Two Function System of Aeroplane%飞机起动/发电双功能系统电动状态单相交流励磁的研究

    Institute of Scientific and Technical Information of China (English)

    陈宝林; 严仰光; 陈广华; 胡育文

    2001-01-01

    提出了飞机起动/发电双功能系统电动状态的一种新的励磁方案,即采用单相交流励磁的方案。分析了该励磁方案的原理,并进行了试验,得出了采用单相交流励磁可行的结论。%This paper puts forward a new excitation method of start/generate electrity two function system electromotion state of aeroplane, namely single-phase AC excitation. This paper analyzes the theory and examination of the single-phase AC excitation.

  7. Ionization and excitation of lithium atoms by fast charged particle impact: identification of mechanisms for double K-shell vacancy production as a function of the projectile charge and velocity; Ionisation et excitation de l'atome de lithium par impact de particules chargees rapides: Identification des mecanismes de creation de deux lacunes en couche K du lithium en fonction de la charge et de la vitesse du projectile

    Energy Technology Data Exchange (ETDEWEB)

    Rangama, J

    2002-11-01

    Ionization and excitation of lithium atoms by fast charged particle impact: identification of mechanisms for double K-shell vacancy production as a function of projectile charge and velocity. Auger electron spectroscopy is used for an experimental investigation of ionization and excitation of lithium atoms by ions (Kr34{sup +} and Ar18{sup +}) and electrons at high impact velocities (from 6 to 60 a.u.). In particular, relative contributions of the mechanisms responsible for lithium K-shell ionization-excitation are determined for various projectile charges Zp and velocities vp. A large range of perturbation parameters |Zp|/vp is explored (|Zp|/vp = 0,05 - 0,7 a.u.). From single K-shell excitation results, it appears that the projectile-electron interaction gives mainly rise to a dipole-like transition 1s -> np Concerning K-shell ionization-excitation, the separation of the TS2 (two independent projectile-electron interactions) and TS1 (one projectile-electron interaction) mechanisms responsible for the formation of the 2snp 1,3P and 2sns 1,3S lithium states is performed. In TS1 process, the projectile-electron interaction can be followed by an electron-electron interaction (dielectronic process) or by an internal rearrangement of the residual target after a sudden potential change (shake process). From Born theory, ab initio calculations are performed. The good agreement between theoretical and experimental results confirms the mechanism identification. For the production of P states, TS1 is found to be strongly dominant for small |Zp|/vp values and TS2 is found to be most important for large |Zp|/vp values. Since P states cannot be formed significantly via a shake process, the TS1 and TS2 separation provides a direct signature of the dielectronic process. On the other hand, the TS1 process is shown to be the unique process for producing the S states. At the moment, only the shake aspect of the TS1 process can explain the fact that the 2s3s configuration is

  8. The thermodynamic, electronic and elastic properties of the early-transition-metal diborides with AlB2-type structure: A density functional theory study

    International Nuclear Information System (INIS)

    Highlights: • The thermodynamic characters of TMB2 have been firstly studied using the QHA method. • WB2 and TaB2 are good candidates for the structural application at high temperature. • Most of the early-transition-metal diborides cannot be easily machined. • The correlations between elastic constants and VECs of TMB2 have been discussed. - Abstract: The thermodynamic, electronic and elastic properties of a class of early-transition-metal diborides (TMB2, TM = Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Ta, W) with AlB2-type structure have been investigated using the quasi-harmonic Debye model and the ab initio calculation based on the density functional theory, respectively. According to the characters of temperature dependent bulk modulus and coefficient of thermal expansion, the TMB2 compounds can be divided into three groups. The results also indicate that 4d- and 5d-TMB2 compounds are good high-temperature structural materials. The five independent stiffness coefficients, bulk and shear moduli of the diborides are obtained and well agreement with the available experimental and theoretical data. The correlations between elastic properties and electronic structure are discussed in detail. Due to the high values of hardness, the VIB-transition-metal diborides with relatively high B/G and B/C44 ratios are still difficult to machine with usual methods

  9. Bio-inspired citrate-functionalized apatite thin films crystallized on Ti-6Al-4V implants pre-coated with corrosion resistant layers.

    Science.gov (United States)

    Delgado-López, José Manuel; Iafisco, Michele; Rodríguez-Ruiz, Isaac; Gómez-Morales, Jaime

    2013-10-01

    In this paper the crystallization of a bioinspired citrate-functionalized apatite (cit-Ap) thin film (thickness about 2μm) on Ti-6Al-4V supports pre-coated with bioactive and corrosion resistant buffer layer of silicon nitride (Si3N4), silicon carbide (SiC) or titanium nitride (TiN) is reported. The apatitic coatings were produced by a new coating technique based on the induction heating of the implants immersed in a flowing calcium-citrate-phosphate solution at pH11. The influence of the buffer layers and the surface roughness of the substrate on the chemical-physical features and adhesion of the cit-Ap films were investigated. The best plasticity, compactness and adherence properties have been found in the Ap layer grown on Si3N4, followed by the Ap grown on SiC and TiN, respectively. The adhesion property was likely related to the roughness of the buffered substrates, whereas the compactness and plasticity were closely related to the operating conditions during the Ap crystallization (flow rate of the solution and increase of temperature) rather than to the nature of the buffer layer.

  10. In-vivo study of adhesion and bone growth around implanted laser groove/RGD-functionalized Ti-6Al-4V pins in rabbit femurs

    International Nuclear Information System (INIS)

    Titanium surfaces were designed, produced, and evaluated for levels of osseointegration into the femurs of rabbits. A total of 36 Ti-6Al-4V pins (15 mm length, 1.64 mm diameter) were prepared into three experimental groups. These were designed to test the effects of osseointegration on laser grooved, RGD coated, and polished control surfaces, as well as combined effects. Circumferential laser grooves were introduced onto pin surfaces (40 μm spacing) using a UV laser (λ = 355 nm). The tripeptide sequence, Arginine-Glycine-Aspartic acid (RGD), was functionalized onto laser grooved surfaces. Of the prepared samples, surface morphology and chemistry were analyzed using scanning electron microscopy (SEM) and Immunoflourescence (IF) spectroscopy, respectively. The experimental pin surfaces were surgically implanted into rabbit femurs. The samples were then harvested and evaluated histologically. Sections of the sample were preserved in a methylmethacralate mold, sliced via a hard microtome, and polished systematically. In the case of the RGD coated and laser grooved surfaces, histological results showed accelerated bone growth into the implant, pull-out tests were also used to compare the adhesion between bone and the titanium pins with/without laser textures and/or RGD coatings. - Research highlights: → Circumferential laser grooves were introduced onto pin surfaces using a UV laser. → The tripeptide sequence, RGD, was functionalized onto laser grooved surfaces. → The experimental pin surfaces were surgically implanted into rabbit femurs. → RGD coated laser groove surfaces accelerated bone growth into the implant. → RGD coated laser grooved surfaces enhanced the adhesion between the bone and implant.

  11. In-vivo study of adhesion and bone growth around implanted laser groove/RGD-functionalized Ti-6Al-4V pins in rabbit femurs

    Energy Technology Data Exchange (ETDEWEB)

    Chen, J., E-mail: jianboc@gmail.com [Princeton Institute of Science and Technology of Materials and Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States); Bly, R.A. [Princeton Institute of Science and Technology of Materials and Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States); Saad, M.M.; AlKhodary, M.A.; El-Backly, R.M. [Tissue Engineering laboratories, Faculty of Dentistry, Alexandria University, Alexandria (Egypt); Cohen, D.J.; Kattamis, N. [Princeton Institute of Science and Technology of Materials and Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States); Fatta, M.M.; Moore, W.A. [Tissue Engineering laboratories, Faculty of Dentistry, Alexandria University, Alexandria (Egypt); Arnold, C.B. [Princeton Institute of Science and Technology of Materials and Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States); Marei, M.K. [Tissue Engineering laboratories, Faculty of Dentistry, Alexandria University, Alexandria (Egypt); Soboyejo, W.O. [Princeton Institute of Science and Technology of Materials and Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States)

    2011-07-20

    Titanium surfaces were designed, produced, and evaluated for levels of osseointegration into the femurs of rabbits. A total of 36 Ti-6Al-4V pins (15 mm length, 1.64 mm diameter) were prepared into three experimental groups. These were designed to test the effects of osseointegration on laser grooved, RGD coated, and polished control surfaces, as well as combined effects. Circumferential laser grooves were introduced onto pin surfaces (40 {mu}m spacing) using a UV laser ({lambda} = 355 nm). The tripeptide sequence, Arginine-Glycine-Aspartic acid (RGD), was functionalized onto laser grooved surfaces. Of the prepared samples, surface morphology and chemistry were analyzed using scanning electron microscopy (SEM) and Immunoflourescence (IF) spectroscopy, respectively. The experimental pin surfaces were surgically implanted into rabbit femurs. The samples were then harvested and evaluated histologically. Sections of the sample were preserved in a methylmethacralate mold, sliced via a hard microtome, and polished systematically. In the case of the RGD coated and laser grooved surfaces, histological results showed accelerated bone growth into the implant, pull-out tests were also used to compare the adhesion between bone and the titanium pins with/without laser textures and/or RGD coatings. - Research highlights: {yields} Circumferential laser grooves were introduced onto pin surfaces using a UV laser. {yields} The tripeptide sequence, RGD, was functionalized onto laser grooved surfaces. {yields} The experimental pin surfaces were surgically implanted into rabbit femurs. {yields} RGD coated laser groove surfaces accelerated bone growth into the implant. {yields} RGD coated laser grooved surfaces enhanced the adhesion between the bone and implant.

  12. Hydrogen bonding and coordination bonding in the electronically excited states of the MOF Cu{sub 2} (L){sub 2} (L=5-(4-pyridyl)tetrazole) CH{sub 2}Cl{sub 2}: A time-dependent density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Sui, Xiao; Mi, Weihong; Ji, Min [State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024 (China); Hao, Ce, E-mail: haoce_dlut@126.com [State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024 (China); Qiu, Jieshan [State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024 (China)

    2013-10-15

    The solvent-dependent luminescent metal-organic framework (MOF), Cu{sub 2}(L){sub 2}·CH{sub 2}Cl{sub 2} (L=5-(4-pyridyl)tetrazole), in the electronically excited states was studied using time-dependent density functional theory (TDDFT) method. Based on the analysis of the frontier molecular orbitals and electronic configuration, it revealed that the emission is attributed to a ligand-to-metal charge transfer (LMCT). Besides, we investigated the behavior of the hydrogen bonding and coordination bonding in the excited state S{sub 1} of Cu{sub 2}(L){sub 2}·CH{sub 2}Cl{sub 2}. The results indicated that the strength of the hydrogen bonding N5⋯H39-C2 between the dichloromethane molecule and the tetrazole ligand was decreased in the S{sub 1} state, while the coordination bond Cu2-N8 was strengthened in the excited state. Moreover, we further demonstrated that the hydrogen bonding weakening and coordination bonding strengthening should be beneficial to the luminescent process of the MOF. Highlights: ► Solvent-dependent luminescent MOF was studied by TDDFT. ► Emission mechanism was a ligand to metal charge transition (LMCT). ► {sup 1}H NMR and binding energies indicate H-bond weakening in excited states. ► The coordination bonds become stronger in the excited states.

  13. Correlation between stoichiometry and surface structure of the polar MgAl2O4(100) surface as a function of annealing temperature

    DEFF Research Database (Denmark)

    Jensen, Thomas Nørregaard; Rasmussen, Morten Karstoft; Knudsen, Jan;

    2015-01-01

    The correlation between surface structure, stoichiometry and atomic occupancy of the polar MgAl2O4(100) surface has been studied with an interplay of noncontact atomic force microscopy, x-ray photoelectron spectroscopy and surface x-ray diffraction under ultrahigh vacuum conditions. The Al/Mg ratio...... edges contribute to stabilizing the structure by compensating surface polarity. Surface x-ray diffraction reveals a reduced occupancy in the top two surface layers for both Mg, Al, and O and, moreover, vacancies are preferably located in octahedral sites, indicating that Al and Mg ions interchange sites...

  14. Coherent acoustic excitation of cavity polaritons

    DEFF Research Database (Denmark)

    Poel, Mike van der; de Lima, M. M.; Hey, R.;

    and highly nonlinear optical response.Our sample consists of epitaxially grown GaAs/AlGaAs QWs located at the anti-node ofa high Q lambda cavity, which is resonant with the QW excitonic transition3. The SAWfield, which is excited by an interdigital transducer on the piezoelectric GaAs samplesurface......, modulates the refractive index and displaces the material causing a harmonicmodulation of the PBG structure1. This periodic modulation of the cavity-exciton systemleads to in-plane mini-Brillouin zone (MBZ) formation. The very high vacuum-Rabisplitting of our sample enables us to clearly resolve...

  15. Tensile properties, residual stress distribution and grain arrangement as a function of sheet thickness of Mg-Al-Mn alloy subjected to two-sided and simultaneous LSP impacts

    Science.gov (United States)

    Luo, K. Y.; Liu, B.; Wu, L. J.; Yan, Z.; Lu, J. Z.

    2016-04-01

    Two-sided and simultaneous laser shock peening impacts is considered as a novel surface treatment technology for the turbine blade and thin-walled component. In this paper, tensile properties of Mg-Al-Mn alloy specimens with different sheet thickness under two kinds of laser shock peening strategies were investigated, and an overlapping three-dimension axisymmetric numerical model was developed to analyze the effects of sheet thickness on residual stress distributions. Meanwhile, special attentions were paid to the in-depth microstructural evolution as a function of sheet thickness. Results showed that sheet thickness had an important influence on the tensile properties of Mg-Al-Mn alloy, and the generated residual stress distribution and grain arrangement were two important factors. The corresponding influence mechanism of sheet thickness on the tensile properties of Mg-Al-Mn alloy was also presented, and the optimal thickness of Mg-Al-Mn alloy sheet may be 4 mm or more.

  16. The temperature dependence of electrical excitability in fish hearts.

    Science.gov (United States)

    Vornanen, Matti

    2016-07-01

    Environmental temperature has pervasive effects on the rate of life processes in ectothermic animals. Animal performance is affected by temperature, but there are finite thermal limits for vital body functions, including contraction of the heart. This Review discusses the electrical excitation that initiates and controls the rate and rhythm of fish cardiac contraction and is therefore a central factor in the temperature-dependent modulation of fish cardiac function. The control of cardiac electrical excitability should be sensitive enough to respond to temperature changes but simultaneously robust enough to protect against cardiac arrhythmia; therefore, the thermal resilience and plasticity of electrical excitation are physiological qualities that may affect the ability of fishes to adjust to climate change. Acute changes in temperature alter the frequency of the heartbeat and the duration of atrial and ventricular action potentials (APs). Prolonged exposure to new thermal conditions induces compensatory changes in ion channel expression and function, which usually partially alleviate the direct effects of temperature on cardiac APs and heart rate. The most heat-sensitive molecular components contributing to the electrical excitation of the fish heart seem to be Na(+) channels, which may set the upper thermal limit for the cardiac excitability by compromising the initiation of the cardiac AP at high temperatures. In cardiac and other excitable cells, the different temperature dependencies of the outward K(+) current and inward Na(+) current may compromise electrical excitability at temperature extremes, a hypothesis termed the temperature-dependent depression of electrical excitation. PMID:27385752

  17. The Novel KV7.2/KV7.3 Channel Opener ICA-069673 Reveals Subtype-Specific Functional Roles in Guinea Pig Detrusor Smooth Muscle Excitability and Contractility.

    Science.gov (United States)

    Provence, Aaron; Malysz, John; Petkov, Georgi V

    2015-09-01

    The physiologic roles of voltage-gated KV7 channel subtypes (KV7.1-KV7.5) in detrusor smooth muscle (DSM) are poorly understood. Here, we sought to elucidate the functional roles of KV7.2/KV7.3 channels in guinea pig DSM excitability and contractility using the novel KV7.2/KV7.3 channel activator ICA-069673 [N-(2-chloro-5-pyrimidinyl)-3,4-difluorobenzamide]. We employed a multilevel experimental approach using Western blot analysis, immunocytochemistry, isometric DSM tension recordings, fluorescence Ca(2+) imaging, and perforated whole-cell patch-clamp electrophysiology. Western blot experiments revealed the protein expression of KV7.2 and KV7.3 channel subunits in DSM tissue. In isolated DSM cells, immunocytochemistry with confocal microscopy further confirmed protein expression for KV7.2 and KV7.3 channel subunits, where they localize within the vicinity of the cell membrane. ICA-069673 inhibited spontaneous phasic, pharmacologically induced, and nerve-evoked contractions in DSM isolated strips in a concentration-dependent manner. The inhibitory effects of ICA-069673 on DSM spontaneous phasic and tonic contractions were abolished in the presence of the KV7 channel inhibitor XE991 [10,10-bis(4-pyridinylmethyl)-9(10H)-anthracenone dihydrochloride]. Under conditions of elevated extracellular K(+) (60 mM), the effects of ICA-069673 on DSM tonic contractions were significantly attenuated. ICA-069673 decreased the global intracellular Ca(2+) concentration in DSM cells, an effect blocked by the L-type Ca(2+) channel inhibitor nifedipine. ICA-069673 hyperpolarized the membrane potential and inhibited spontaneous action potentials of isolated DSM cells, effects that were blocked in the presence of XE991. In conclusion, using the novel KV7.2/KV7.3 channel activator ICA-069673, this study provides strong evidence for a critical role for the KV7.2- and KV7.3-containing channels in DSM function at both cellular and tissue levels.

  18. Capacidad funcional y salud: orientaciones para cuidar al adulto mayor Functional capacity and health: guidelines and nursing care of the elderly

    Directory of Open Access Journals (Sweden)

    CLARA INÉS GIRALDO M

    2008-07-01

    Full Text Available Objetivo: valorar la salud y la capacidad funcional de ancianos con dependencia funcional para el autocuidado, como elementos para orientar el cuidado de enfermería y el cuidado familiar en casa. Metodología: estudio descriptivo transversal en 40 personas de 65 y más años con dependencia funcional, cuidados por familiar, en Envigado Colombia; muestreo por conveniencia. Valoración de la capacidad funcional con el índice de Katz y la escala de Lawton y Brody, ajustados según grupo de Neurociencias, Universidad de Antioquia. Hallazgos: población entre 67 y 98 años, edad promedio 84,08 años; 82,5% mujeres. Sistemas orgánicos más afectados: cardiovascular, osteomuscular y neurológico; entre 47,5% y 27,5% de los ancianos los tenían comprometidos. Se identificaron dos comportamientos: los hombres, y las personas de edad más avanzada, con mayores grados de dependencia en las actividades básicas e instrumentales; no se determinó asociación estadística por el pequeño tamaño muestral. Las actividades básicas estaban afectadas así: entre el 67,5% y el 55% de los ancianos requería ayuda; y las actividades instrumentales estuvieron comprometidas: entre el 95% y el 75% de los ancianos son totalmente dependientes en ellas. Conclusiones: Enfermería ha de considerar la valoración de la capacidad funcional articulada al estado de salud integral de los ancianos, para orientar su cuidado y apoyar a los cuida-dores familiares. Esto además previene dependencias de cuidado innecesarias que estarían en contra de las aspiraciones del adulto mayor como individuo autónomo e independiente. Es tarea de profesionales en enfermería capacitar a cuidadores familiares sobre valoración de la capacidad funcional.Objective: to assess health and functional capacity of older people with a functional dependence, for self care, as the elements to guide nursing care and family care at home. Methodology: transversal descriptive study in 40 people of 65 years

  19. Functional capacity and health: guidelines and nursing care of the elderly Capacidad funcional y salud: orientaciones para cuidar al adulto mayor1

    Directory of Open Access Journals (Sweden)

    GIRALDO M CLARA INÉS

    2008-07-01

    Full Text Available Objective: to assess health and functional capacity of older people with a functional dependence, for self care, as the elements to guide nursing care and family care at home. Methodology: transversal descriptive study in 40 people of 65 years of age and older with a functional dependence, looked after by relatives in Envigado Colombia; convenience sampling. Assessment of the functional capacity using the Katz index and Lawton and Brody's scale, adjusted as per the Neurosciences Group, University of Antioquia. Findings: population between 67 and 98 years old, average age 84,08; 82,5% women. Major organ systems most affected: cardiovascular, osteomuscular and neurological; between 47,5% and 27,5% of the older people had them compromised. Two different behaviors were identified: men and older people, with greater degrees of dependence for basic and instrumental activities; no statistical association was determined due to the small size of the sample. Basic activities were affected as follows: between 67,5% and 55% of the older people needed help; and instrumental activities were compromised: between 95% and 75% of the older people are totally dependent when executing them. Conclusions: Nursing should consider assessment of the functional capacity formulated to the health and integral situation of the older people, in order to guide their care and to support family caregivers. Besides, this will prevent unnecessary care dependences which would be against older people's aspirations as an autonomous and independent individual. It is job of the nursing professional to train family caregivers on assessment of the functional capacity.Objetivo: valorar la salud y la capacidad funcional de ancianos con dependencia funcional para el autocuidado, como elementos para orientar el cuidado de enfermería y el cuidado familiar en casa. Metodología: estudio descriptivo transversal en 40 personas de 65 y más años con dependencia funcional

  20. The Nature and Excitation Mechanisms of Acoustic Oscillations in Solar and Stellar Coronal Loops

    CERN Document Server

    Tsiklauri, D; Arber, T D; Aschwanden, M J

    2004-01-01

    In the recent work of Nakariakov et al. (2004), it has been shown that the time dependences of density and velocity in a flaring loop contain pronounced quasi-harmonic oscillations associated with the 2nd harmonic of a standing slow magnetoacoustic wave. That model used a symmetric heating function (heat deposition was strictly at the apex). This left outstanding questions: A) is the generation of the 2nd harmonic a consequence of the fact that the heating function was symmetric? B) Would the generation of these oscillations occur if we break symmetry? C) What is the spectrum of these oscillations? Is it consistent with a 2nd spatial harmonic? The present work (and partly Tsiklauri et al. (2004b)) attempts to answer these important outstanding questions. Namely, we investigate the physical nature of these oscillations in greater detail: we study their spectrum (using periodogram technique) and how heat positioning affects the mode excitation. We found that excitation of such oscillations is practically indepe...

  1. Evidence for fluctuations in statistical model cross sections from the study of 27Al(d,α) 25Mg reaction

    International Nuclear Information System (INIS)

    A complete set of experimental data has been obtained for the reaction 27Al(d, α)25Mg for excitation energies in the compound nucleus 29Si between 19.7 and 27.4 MeV, in order to compare with the theoretical predictions of the statistical model of nuclear reactions including fluctuations. Numerical calculations of the theoretical cross sections were made and contributions to methods of analysis of fluctuating excitation functions are given. The results confirm strong evidence for statistical fluctuations in nuclear cross sections. (author)

  2. A scalable piezoelectric impulse-excited energy harvester for human body excitation

    Science.gov (United States)

    Pillatsch, P.; Yeatman, E. M.; Holmes, A. S.

    2012-11-01

    Harvesting energy from low-frequency and non-harmonic excitations typical of human motion presents specific challenges. While resonant devices do have an advantage in environments where the excitation frequency is constant, and while they can make use of the entire proof mass travel range in the case of excitation amplitudes that are smaller than the internal displacement limit, they are not suitable for body applications since the frequencies are random and the amplitudes tend to be larger than the device size. In this paper a piezoelectric, impulse-excited approach is presented. A cylindrical proof mass actuates an array of piezoelectric bi-morph beams through magnetic attraction. After the initial excitation these transducers are left to vibrate at their natural frequency. This increases the operational frequency range as well as the electromechanical coupling. The principle of impulse excitation is discussed and a centimetre-scale functional model is introduced as a proof of concept. The obtained data show the influence of varying the frequency, acceleration and proof mass. Finally, a commercially available integrated circuit for voltage regulation is tested. At a frequency of 2 Hz and an acceleration of 2.7 m s-2 a maximal power output of 2.1 mW was achieved.

  3. Neural Excitability and Singular Bifurcations.

    Science.gov (United States)

    De Maesschalck, Peter; Wechselberger, Martin

    2015-12-01

    We discuss the notion of excitability in 2D slow/fast neural models from a geometric singular perturbation theory point of view. We focus on the inherent singular nature of slow/fast neural models and define excitability via singular bifurcations. In particular, we show that type I excitability is associated with a novel singular Bogdanov-Takens/SNIC bifurcation while type II excitability is associated with a singular Andronov-Hopf bifurcation. In both cases, canards play an important role in the understanding of the unfolding of these singular bifurcation structures. We also explain the transition between the two excitability types and highlight all bifurcations involved, thus providing a complete analysis of excitability based on geometric singular perturbation theory.

  4. High-precision quadrupole moment reveals significant intruder component in 33Al20 ground state

    CERN Document Server

    Heylen, H; Neyens, G; Bissell, M L; Caceres, L; Chevrier, R; Daugas, J M; Ichikawa, Y; Ishibashi, Y; Kamalou, O; Mertzimekis, T J; Morel, P; Papuga, J; Poves, A; Rajabali, M M; Stodel, C; Thomas, J C; Ueno, H; Utsuno, Y; Yoshida, N; Yoshimi, A

    2016-01-01

    The electric quadrupole moment of the 33Al20 ground state, located at the border of the island of inversion, was obtained using continuous-beam beta-detected nuclear quadrupole resonance (beta-NQR). From the measured quadrupole coupling constant Q = 2.31(4) MHz in an alpha-Al2O3 crystal, a precise value for the electric quadrupole moment is extracted: Qs= 141(3) mb. A comparison with large-scale shell model calculations shows that 33Al has at least 50% intruder configurations in the ground state wave function, favoring the excitation of two neutrons across the N = 20 shell gap. 33Al therefore clearly marks the gradual transition north of the deformed Na and Mg nuclei towards the normal Z>14 isotopes.

  5. MULTIPLY CHARGED IONS COLLISIONS WITH ATOMS INTO EXCITED STATES

    Institute of Scientific and Technical Information of China (English)

    PanGuangyan

    1990-01-01

    The emission spectra in collisions between Ions and Atoms have been measured by an Optical Multichannel Analysis System (OMA).The experimental results demonstrate that there are two channels of excitation in collision between single charged ions and atoms and three channels of excitation in collision between double charged ions and atoms.Emission cross cestions and excitation cross sections have been obtained.K.Kadota et al and R.Shingal et al suggested that,under the appropriate conditions,the H42+-Li and He2++Na collision systems can be used efficiently to produce a laser of Lyman-α(30,4nm) and Lyman-β(25.6nm)lines via cascade to He+(2P)state.

  6. Electron-impact vibrational excitation of cyclopropane.

    Science.gov (United States)

    Čurík, R; Čársky, P; Allan, M

    2015-04-14

    We report a very detailed test of the ab initio discrete momentum representation (DMR) method of calculating vibrational excitation of polyatomic molecules by electron impact, by comparison of its results with an extensive set of experimental data, covering the entire range of scattering angles from 10° to 180° and electron energies from 0.4 to 20 eV. The DMR calculations were carried out by solving the two-channel Lippmann-Schwinger equation in the momentum space, and the interaction between the scattered electron and the target molecule was described by exact static-exchange potential corrected by a density functional theory (DFT) correlation-polarization interaction that models target's response to the field of incoming electron. The theory is found to quantitatively reproduce the measured spectra for all normal modes, even at the difficult conditions of extreme angles and at low energies, and thus provides full understanding of the excitation mechanism. It is shown that the overlap of individual vibrational bands caused by limited experimental resolution and rotational excitation must be properly taken into account for correct comparison of experiment and theory. By doing so, an apparent discrepancy between published experimental data could be reconciled. A substantial cross section is found for excitation of the non-symmetric HCH twisting mode ν4 of A1 (″) symmetry by the 5.5 eV A2 (') resonance, surprisingly because the currently accepted selection rules predict this process to be forbidden. The DMR theory shows that the excitation is caused by an incoming electron in an f-wave of A2 (') symmetry which causes excitation of the non-symmetric HCH twisting mode ν4 of the A1 (″) symmetry and departs in p- and f-waves of A2 (″) symmetry. PMID:25877583

  7. Measurement of mean excitation energy by energy loss

    Institute of Scientific and Technical Information of China (English)

    LiuChang-Shi

    1997-01-01

    The mean excitation energy(MEE) for Al,Ti,Fe,Cu and Ta has been determined experimentally by the Landan equation,which describes the most probable energy loss of electrons in the incidence direction,and the results are consistent with the values given in the literature,THese provide a quick,easy and accurate evaluation method for the experimental MEE.

  8. Particle-hole excitations in 208Pb from the (n,n'γ) reaction

    International Nuclear Information System (INIS)

    Complete text of publication follows. The doubly closed-shell nucleus 208Pb has long held unusual importance in studies of nuclear structure, because it is anticipated that the low-lying excitations can be understood within the shell model. Recently, a revival of interest in 208Pb has occurred, as the structure of this nucleus has been studied with a variety of probes. While much of this excitement has been generated by searches for two-phonon octupole excitations (1-6), these and other studies (7-9) have provided a wealth of new information about the properties of low-lying excitations in this pivotal nucleus. Each of these detailed investigations has provided new insights about the particle-hole states in 208Pb. Rejmund et al. (10) have exploited these data to derive empirically the shell model wave functions for many states in 208Pb. Surprisingly, not much effort has been devoted to obtaining lifetimes of the excited states. Thus a series of (n,n'γ) experiments, including lifetime measurements, has been performed at the University of Kentucky. From these experiments a significant amount of information about the low-lying level structure of 208Pb has been obtained. Much of this new data takes the form of level energies, spin-parity assignments, and γ-ray branchings; however, a unique contribution of this work is the measurement of level lifetimes with the Doppler-shift attenuation method (DSAM). From these lifetimes, it is possible to obtain absolute transition rates for a large number of decays and to compare these with recent calculations. The single-particle nature of states in 208Pb has, therefore, been examined in unprecedented detail. This work was supported under grant PHY-9803784 from the U.S. National Science Foundation, the U.S. Hungarian Joint Fund, JFNo. 94a-403, and by the Hungarian Academy of Sciences. (author)

  9. From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al2O3-SiO2 melts

    Science.gov (United States)

    Liu, Maoyuan; Jacob, Aurélie; Schmetterer, Clemens; Masset, Patrick J.; Hennet, Louis; Fischer, Henry E.; Kozaily, Jad; Jahn, Sandro; Gray-Weale, Angus

    2016-04-01

    Calcium aluminosilicate \\text{CaO}-\\text{A}{{\\text{l}}2}{{\\text{O}}3}-\\text{Si}{{\\text{O}}2} (CAS) melts with compositions {{≤ft(\\text{CaO}-\\text{Si}{{\\text{O}}2}\\right)}x}{{≤ft(\\text{A}{{\\text{l}}2}{{\\text{O}}3}\\right)}1-x} for x  text{A}{{\\text{l}}2}{{\\text{O}}3}\\right)}x}{{≤ft(\\text{Si}{{\\text{O}}2}\\right)}1-x} for x≥slant 0.5 are studied using neutron diffraction with aerodynamic levitation and density functional theory molecular dynamics modelling. Simulated structure factors are found to be in good agreement with experimental structure factors. Local atomic structures from simulations reveal the role of calcium cations as a network modifier, and aluminium cations as a non-tetrahedral network former. Distributions of tetrahedral order show that an increasing concentration of the network former Al increases entropy, while an increasing concentration of the network modifier Ca decreases entropy. This trend is opposite to the conventional understanding that increasing amounts of network former should increase order in the network liquid, and so decrease entropy. The two-body correlation entropy S 2 is found to not correlate with the excess entropy values obtained from thermochemical databases, while entropies including higher-order correlations such as tetrahedral order, O-M-O or M-O-M bond angles and Q N environments show a clear linear correlation between computed entropy and database excess entropy. The possible relationship between atomic structures and excess entropy is discussed.

  10. Two symmetric n-type interfaces SrTiO3/LaAlO3 in perovskite: Electronic properties from density functional theory

    Science.gov (United States)

    Reshak, A. H.; Abu-Jafar, M. S.; Al-Douri, Y.

    2016-06-01

    The first principles study of the (001) two symmetric n-type interfaces between two insulating perovskites, the nonpolar SrTiO3 (STO), and the polar LaAlO3 (LAO) was performed. We have analyzed the formation of metallic interface states between the STO and LAO heterointerfaces by using the all-electron full-potential linearized augmented plane-wave approach based on the density functional theory, within the local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the Engel-Vosko GGA (EVGGA) formalism. It has been found that some bands cross the Fermi energy level (EF), forming a metallic nature of two symmetric n-type 6.5STO/1.5LAO interfaces with density of states at EF, N(EF) of about 3.56 (state/eV/unit cell), and bare electronic specific heat coefficient (γ) of about 0.62 mJ/(mol cell K2). The electronic band stature and the partial density of states in the vicinity of EF are mainly originated from Ti1,2,3,4-3dxy orbitals. These bands are responsible for the metallic behavior and the forming of the Fermi surface of the two symmetric n-type 6.5STO/1.5LAO interfaces. To obtain a clear map of the valence band electronic charge density distribution of the two symmetric n-type 6.5STO/1.5LAO interfaces, we have investigated the bond's nature and the interactions between the atoms. It reveals that the charge is attracted towards O atoms as it is clear that the O atoms are surrounded by uniform blue spheres which indicate the maximum charge accumulation.

  11. Comparative study of the excitation functions of nuclear reactions induced by light ions (protons and α) and heavy ions (Ne, Ca, Ar) and, after neutron evaporation, leading to platinum and polonium isotopes. Analysis by de-excitation programme allowing for the angular momentum and fission

    International Nuclear Information System (INIS)

    This work is a study on the de-excitation of heavy nuclei from the Pt - Po area obtained by the complete fusion of various projectiles (p, 3He, 4He, 20Ne, 40Ar and 40Ca) and of various targets. The aim was to create from different couples the same compound nucleus of a mass equal to the sum of the masses of the component parts. The excitation energy of the system thus created can vary between 60 and 120 MeV. The experimental study of one or more particular de-excitation channels performed by measuring the cross sections of residual nuclei production for various bombardment energies is a very conventional approach. An in depth examination was made of the effect of the angular momentum given to the compound nucleus by the input channel to the de-excitation processes. Now the population of orbital angular momenta depends essentially on the mass of the projectile at equal velocities. Consequently, the utilization of projectiles extending from the proton to mass 40 covers a wide range. Decay by neutrons is not the only de-excitation method. Fission has a significant role particularly for the Po's and consequently this strongly diminishes the probability (P,xn). The decay of (α,xn) when going from the compound nucleus of 204Po to 182Pt makes it possble to evaluate the importance of the phenomenon and to have an item of experimental information that can be compared to a theoretical calculation. Theoretical calculations using the 'ALICE' code which expresses schematically the reduction in level densities by subtracting from the excitation energy a rotation energy and the 'JULIAN' code which uses a more accurate level density calculation and takes into account the gamma emission competing with the emission of neutrons show that the last programme reports the experimental results whereas the 'ALICE' code does not enable a consistent presentation to be made of all the results by light and heavy ions. Finally, it had to be agreed that the fission does not intervene as

  12. Recursive design of nonlinear H _∞ excitation controller

    Institute of Scientific and Technical Information of China (English)

    卢强; 梅生伟; 申铁龙; 胡伟

    2000-01-01

    This work is concerned with the problem of L2 gain disturbance attenuation for nonlinear systems and nonlinear robust control for power systems. In terms of the recurrence design approach proposed, the nonnegative solution of dissipative inequality and the storage function of nonlinear H∞ control for a generator excitation system are acquired. From this storage function, the excitation controller is constructed. Moreover, simulation results manifest the effectiveness of this design method.

  13. α-Al2O3(0001)表面吸附ZnO的DFT研究%Density-functional Study of the Adsorption of ZnO on α-Al2O3(0001) Surface

    Institute of Scientific and Technical Information of China (English)

    杨春; 李金山; 李言荣

    2004-01-01

    建立了α-Al2O3(0001)2×1表面薄片吸附模型,采用基于DFT动力学赝势方法,对ZnO分子的吸附生长进行了计算.详细地研究了ZnO分子在表面吸附的成键方式以及表面化学键特性.在较稳定的吸附位上,ZnO化学键[(0.185士0.01) nm]与最近邻的表面Al-O键有30°的偏转角度,Zn在表面较稳定的化学吸附位置偏离表面O六角对称约30°.通过吸附能量、原子布居数和态密度的分析,ZnO的O2-与表面上的Al3+形成的化学键表现出强离子键特征;而Zn2+同基片表面O2-形成的化学键有明显的共价键成分.

  14. Ionization and excitation of some atomic targets and metal oxides by electron impact

    Indian Academy of Sciences (India)

    K N Joshipura; B G Vaishnav; C G Limbachiya

    2006-02-01

    We have calculated total inelastic and total ionization cross-sections for collisions of electrons on atomic targets oxygen (O), aluminium (Al) and copper (Cu) and metal oxides AlO and Al2O, at impact energies from near excitation threshold to 2000 eV. A complex (optical) energy-dependent interaction potential is used to derive total inelastic cross-sections resulting from ionization as well as excitation processes. The inelastic cross-sections are bifurcated into discrete and continuum contributions and total ionization cross-sections have been deduced therefrom. Our calculation also provides information, hitherto sparse, on the excitation processes in the atomic targets O, Al, Cu and metal oxides AlO, Al2O. Adequate comparisons are made with other theoretical and experimental data.

  15. Excitation dynamics and relaxation in a molecular heterodimer

    Energy Technology Data Exchange (ETDEWEB)

    Balevicius, V.; Gelzinis, A. [Department of Theoretical Physics, Faculty of Physics, Vilnius University, Sauletekio Avenue 9, build. 3, LT-10222 Vilnius (Lithuania); Center for Physical Sciences and Technology, Institute of Physics, Savanoriu Avenue 231, LT-02300 Vilnius (Lithuania); Abramavicius, D. [Department of Theoretical Physics, Faculty of Physics, Vilnius University, Sauletekio Avenue 9, build. 3, LT-10222 Vilnius (Lithuania); State Key Laboratory of Supramolecular Structure and Materials, Jilin University, 2699 Qianjin Street, Changchun 130012 (China); Mancal, T. [Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 5, CZ-121 16 Prague 2 (Czech Republic); Valkunas, L., E-mail: leonas.valkunas@ff.vu.lt [Department of Theoretical Physics, Faculty of Physics, Vilnius University, Sauletekio Avenue 9, build. 3, LT-10222 Vilnius (Lithuania); Center for Physical Sciences and Technology, Institute of Physics, Savanoriu Avenue 231, LT-02300 Vilnius (Lithuania)

    2012-08-24

    Highlights: Black-Right-Pointing-Pointer Dynamics of excitation within a heterogenous molecular dimer. Black-Right-Pointing-Pointer Excited states can be swapped due to different reorganization energies of monomers. Black-Right-Pointing-Pointer Conventional excitonic basis becomes renormalized due to interaction with the bath. Black-Right-Pointing-Pointer Relaxation is independent of mutual positioning of monomeric excited states. -- Abstract: The exciton dynamics in a molecular heterodimer is studied as a function of differences in excitation and reorganization energies, asymmetry in transition dipole moments and excited state lifetimes. The heterodimer is composed of two molecules modeled as two-level systems coupled by the resonance interaction. The system-bath coupling is taken into account as a modulating factor of the molecular excitation energy gap, while the relaxation to the ground state is treated phenomenologically. Comparison of the description of the excitation dynamics modeled using either the Redfield equations (secular and full forms) or the Hierarchical quantum master equation (HQME) is demonstrated and discussed. Possible role of the dimer as an excitation quenching center in photosynthesis self-regulation is discussed. It is concluded that the system-bath interaction rather than the excitonic effect determines the excitation quenching ability of such a dimer.

  16. Work function tuning and fluorescence enhancement of hydrogen annealed Ag-doped Al-rich zinc oxide nanostructures using a sol–gel process

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Firoz; Baek, Seong-Ho [Energy Research Division, Daegu Gyeongbuk Institute of Science & Technology (DGIST), 50-1 Sang-Ri, Hyeonpung-Myeon, Dalseong-Gun, Daegu 711-873 (Korea, Republic of); Lee, Jae Young [School of Mechanical and Control Engineering, Handong Global University, 558 Handong-Ro, Heunghae-Eub, Buk-Ku, Pohang, Gyung-Buk 791-708 (Korea, Republic of); Kim, Jae Hyun, E-mail: jaehyun@dgist.ac.kr [Energy Research Division, Daegu Gyeongbuk Institute of Science & Technology (DGIST), 50-1 Sang-Ri, Hyeonpung-Myeon, Dalseong-Gun, Daegu 711-873 (Korea, Republic of)

    2015-10-25

    Effect of incorporation of Ag on the structural, optical, electrical, and fluorescence properties of sol–gel derived Al-rich zinc oxide (ZnO:Al:Ag) nanostructured films was studied. The E{sub g} of the film slightly decreased to a minimal value with Ag doping, and was found to be about 3.65 eV for R{sub Ag/Zn} = 1% from its initial value of 3.72 eV (R{sub Ag/Zn} = 0%). The WF sudden increased to a maximal value of 5.12 eV with Ag doping (for R{sub Ag/Zn} = 1%) from its initial value of 4.73 eV for R{sub Ag/Zn} = 0% due to substitution of Ag into Zn sites until saturation was achieved (R{sub Ag/Zn} = 1%). After more Ag doping, WF started to decrease and finally, reached a value of 4.81 eV for R{sub Ag/Zn} = 3% because of the formation of an impurity-defect energy level below the intrinsic Fermi level of ZnO. With Ag-doping, the current increased up to R{sub Ag/Zn} = 1% due to the increase in carrier density. For R{sub Ag/Zn} = 3% doping, the current density started to increase due to the influence of metallic Ag. The defective peak position was blue shifted, with increased Ag-doping, from 536 nm (R{sub Ag/Zn} = 1%) to 527 nm for R{sub Ag/Zn} = 2% due to the sizes of the Ag{sup +} and Zn{sup 2+} ions. The FL defective peak intensity (I{sub D}) in the green region increased with the concentration of Ag used for doping, up to R{sub Ag/Zn} = 2%. The enhancement in the I{sub D} may be due to charge difference between the Zn{sup 2+} ions, caused by Ag{sup +} ions. - Graphical abstract: The effect of incorporation of Ag doping on the structural, optical, electrical, and fluorescence properties of sol–gel derived Al-rich zinc oxide (ZnO:Al:Ag) nanostructured films was studied. By Ag-doping, the lowest R{sub λ} is blue shifted to R{sub Ag/Zn} = 2% and finally red shifted for R{sub Ag/Zn} = 3% due to variation of optical thickness of the film. The E{sub g} of the film slightly decreased to a minimal value with Ag doping, and was found to be about 3.65 eV for R{sub Ag

  17. Electrical Excitation of Surface Plasmon Polaritons

    OpenAIRE

    Loon, R.V.A. van

    2009-01-01

    A surface plasmon polariton (SPP) is an electromagnetic wave propagating at the interface between a metal and a dielectric material. The two-dimensional confinement of SPPs and the tunability of their dispersion enable optical functionality that cannot be achieved with regular dielectrics. Several novel concepts for sensing and opto-electronic integration based on SPPs have been proposed. In nearly all applications, as well as experiments based on SPPs, far-field excitation of SPPs is used, l...

  18. High energy magnetic excitations

    International Nuclear Information System (INIS)

    The report emphasizes that the current development in condensed matter physics opens a research field fit to inelastic neutron scattering experiments in the eV range which is easilly accessed by spallation neutron sources. Several important subjects adopted at thermal reactors are shown. It is desired to extend the implementation of the spectroscopic experiments for investigation of higher energy magnetic excitations. For La2CuO4, which is the mother crystal of the first high Tc materials found by Bednortz and Muller, it seems to be believed that the magnetism is well characterized by the two-dimensional Heisenberg antiferromagnetic Hamiltonian, and it is widely accepted that the magnetism is a most probable progenitor of high Tc superconductors. The unusual properties of spin correlations in this crystal have been studied extensively by standard neutron scattering techniques with steady neutrons at BNL. FeSi is not ordered magnetically but shows a very unique feature of temperature induced magnetism, which also has been studied extensively by using the thermal neutron scattering technique at BNL. In these experiments, polarized neutrons are indispensable to extract the clean magnetic components out of other components of non-magnetic scattering. (N.K.)

  19. Direct muscle delivery of GDNF with human mesenchymal stem cells improves motor neuron survival and function in a rat model of familial ALS

    OpenAIRE

    Suzuki, Masatoshi; McHugh, Jacalyn; Tork, Craig; Shelley, Brandon; Hayes, Antonio; Bellantuono, Ilaria; Aebischer, Patrick; Svendsen, Clive N.

    2008-01-01

    Amyotrophic Lateral Sclerosis (ALS) is a fatal neurodegenerative disease in which there is a progressive loss of motor neurons and their connections to muscle leading to paralysis. To maintain muscle connections in a rat model of familial ALS, we performed intramuscular transplantation with human mesenchymal stem cells (hMSC) as “Trojan horses” to deliver growth factors to the terminals of motor neurons as well as the skeletal muscles. hMSC engineered to secrete glial cell line derived neurot...

  20. Effects of aerobic exercise therapy and cognitive behavioural therapy on functioning and quality of life in amyotrophic lateral sclerosis: protocol of the FACTS-2-ALS trial

    OpenAIRE

    van de Weerd Margreet GH; van der Linde Harmen; van Vliet Reinout O; Kruitwagen Esther T; Grupstra Hepke F; Post Marcel WM; Schröder Carin D; van de Port Ingrid GL; van Groenestijn Annerieke C; van den Berg Leonard H; Lindeman Eline

    2011-01-01

    Abstract Background Amyotrophic lateral sclerosis (ALS) is a fatal progressive neurodegenerative disorder affecting motor neurons in the spinal cord, brainstem and motor cortex, leading to muscle weakness. Muscle weakness may result in the avoidance of physical activity, which exacerbates disuse weakness and cardiovascular deconditioning. The impact of the grave prognosis may result in depressive symptoms and hopelessness. Since there is no cure for ALS, optimal treatment is based on symptom ...