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Sample records for energy-level schemes

  1. Energy levels scheme simulation of divalent cobalt doped bismuth germanate

    SciTech Connect

    Andreici, Emiliana-Laura; Petkova, Petya; Avram, Nicolae M.

    2015-12-07

    The aim of this paper is to simulate the energy levels scheme for Bismuth Germanate (BGO) doped with divalent cobalt, in order to give a reliable explanation for spectral experimental data. In the semiempirical crystal field theory we first modeled the Crystal Field Parameters (CFPs) of BGO:Cr{sup 2+} system, in the frame of Exchange Charge Model (ECM), with actually site symmetry of the impurity ions after doping. The values of CFPs depend on the geometry of doped host matrix and by parameter G of ECM. First, we optimized the geometry of undoped BGO host matrix and afterwards, that of doped BGO with divalent cobalt. The charges effect of ligands and covalence bonding between cobalt cations and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the CFPs we simulate the energy levels scheme of cobalt ions, by diagonalizing the matrix of the doped crystal Hamiltonian. Obviously, energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison of obtained results with experimental data shows quite satisfactory, which justify the model and simulation schemes used for the title system.

  2. Crystal field parameters and energy levels scheme of trivalent chromium doped BSO

    SciTech Connect

    Petkova, P.; Andreici, E.-L.; Avram, N. M.

    2014-11-24

    The aim of this paper is to give an analysis of crystal field parameters and energy levels schemes for the above doped material, in order to give a reliable explanation for experimental data. The crystal field parameters have been modeled in the frame of Exchange Charge Model (ECM) of the crystal field theory, taken into account the geometry of systems, with actually site symmetry of the impurity ions. The effect of the charges of the ligands and covalence bonding between chromium cation and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the crystal field parameters we simulated the scheme of energy levels of chromium ions by diagonalizing the matrix of the Hamiltonian of the doped crystal. The obtained energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison with experiment shows that the results are quite satisfactory which justify the model and simulation scheme used for the title system.

  3. On a simple scheme for computing the electronic energy levels of a finite system from those of the corresponding infinite system.

    PubMed

    Ajoy, Arvind; Karmalkar, Shreepad

    2010-11-03

    Computing the electronic energy levels of a finite system or nanostructure is more difficult than computing those of an infinite system or bulk material. In the literature, a technique for simplifying this computation has been proposed, wherein energy levels of a finite system are derived from those of the corresponding infinite system. So far, this method has been validated only for finite length one-dimensional systems and for higher-dimensional systems at k = 0. We establish that this technique, hereafter referred to as the confined Bloch wave (CBW) method, is valid for higher-dimensional symmorphic systems over the entire Brillouin zone, provided some symmetry requirements are satisfied. For this purpose we use a lateral surface superlattice as a model for the infinite system and a stripe or ribbon patterned in this superlattice as a model for the nanostructure. Finally, we compute the subbands of zigzag ribbons of one type patterned in artificial graphene and show that the CBW method predicts all the important subbands in these ribbons, and provides additional insight into the nature of their wavefunctions.

  4. Energy levels of bilayer graphene quantum dots

    NASA Astrophysics Data System (ADS)

    da Costa, D. R.; Zarenia, M.; Chaves, Andrey; Farias, G. A.; Peeters, F. M.

    2015-09-01

    Within a tight binding approach we investigate the energy levels of hexagonal and triangular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We study AA- and AB- (Bernal) stacked BLG QDs and obtain the energy levels in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). Our results show that the size dependence of the energy levels is different from that of monolayer graphene QDs. The energy spectrum of AB-stacked BLG QDs with zigzag edges exhibits edge states which spread out into the opened energy gap in the presence of a perpendicular electric field. We found that the behavior of these edges states is different for the hexagonal and triangular geometries. In the case of AA-stacked BLG QDs, the electron and hole energy levels cross each other in both cases of armchair and zigzag edges as the dot size or the applied bias increases.

  5. Energy Levels of Hydrogen and Deuterium

    National Institute of Standards and Technology Data Gateway

    SRD 142 Energy Levels of Hydrogen and Deuterium (Web, free access)   This database provides theoretical values of energy levels of hydrogen and deuterium for principle quantum numbers n = 1 to 200 and all allowed orbital angular momenta l and total angular momenta j. The values are based on current knowledge of the revelant theoretical contributions including relativistic, quantum electrodynamic, recoil, and nuclear size effects.

  6. Vibrational energy levels of CH5+

    NASA Astrophysics Data System (ADS)

    Wang, Xiao-Gang; Carrington, Tucker

    2008-12-01

    We present a parallelized contracted basis-iterative method for calculating numerically exact vibrational energy levels of CH5+ (a 12-dimensional calculation). We use Radau polyspherical coordinates and basis functions that are products of eigenfunctions of bend and stretch Hamiltonians. The bend eigenfunctions are computed in a nondirect product basis with more than 200×106 functions and the stretch functions are computed in a product potential optimized discrete variable basis. The basis functions have amplitude in all of the 120 equivalent minima. Many low-lying levels are well converged. We find that the energy level pattern is determined in part by the curvature and width of the valley connecting the minima and in part by the slope of the walls of this valley but does not depend on the height or shape of the barriers separating the minima.

  7. Energy levels and zero field splitting parameter for Fe2+ doped in ZnS

    NASA Astrophysics Data System (ADS)

    Ivaşcu, Simona

    2013-11-01

    The aim of present paper is to report the results on the modeling of the crystal field parameters of Fe2+ doped in host matrix ZnS, simulate the energy levels scheme and calculate the zero field splitting parameter D of such system. The crystal field parameters were modeled in the frame of the superposition model of crystal field and the simulation of the energy levels scheme and calculation of the zero field splitting parameters done by diagonalization the Hamiltonian of Fe2+:ZnS system. The obtained results were disscused and compared with experimental data. Satisfactory agreement have been obtained.

  8. Energy-level alignment at organic heterointerfaces

    PubMed Central

    Oehzelt, Martin; Akaike, Kouki; Koch, Norbert; Heimel, Georg

    2015-01-01

    Today’s champion organic (opto-)electronic devices comprise an ever-increasing number of different organic-semiconductor layers. The functionality of these complex heterostructures largely derives from the relative alignment of the frontier molecular-orbital energies in each layer with respect to those in all others. Despite the technological relevance of the energy-level alignment at organic heterointerfaces, and despite continued scientific interest, a reliable model that can quantitatively predict the full range of phenomena observed at such interfaces is notably absent. We identify the limitations of previous attempts to formulate such a model and highlight inconsistencies in the interpretation of the experimental data they were based on. We then develop a theoretical framework, which we demonstrate to accurately reproduce experiment. Applying this theory, a comprehensive overview of all possible energy-level alignment scenarios that can be encountered at organic heterojunctions is finally given. These results will help focus future efforts on developing functional organic interfaces for superior device performance. PMID:26702447

  9. Spectrum and energy levels of Mo VI

    NASA Astrophysics Data System (ADS)

    Reader, Joseph

    1998-05-01

    We have photographed the spectrum of the Rb-like ion Mo VI from 200 to 5300 Å with a sliding-spark discharge on our 10.7-m normal- and grazing-incidence spectrographs and have observed most of the yrast transitions given by Romanov et al.(N. P. Romanov and A. R. Striganov, Opt. Spectrosc. 27), 8 (1969). from a Penning discharge. We have obtained improved values for all of the energy levels. We confirm the odd levels of Kancerevicius et al.,(A. Kancerevicius et al.), Lithuanian Phys. J. 31, 143 (1991). but have revised a number of the even levels of Edlén et al.(B. Edlén et al.), Phys. Scr. 32, 215 (1985). The ionization energy of Edlén et al.,footnotemark[4] which had been called into question by Kancerevicius et al.footnotemark[3] as a result of their revision of the odd levels,footnotemark[4] is confirmed.

  10. Infrared energy levels and intensities of carbon dioxide.

    PubMed

    Rothman, L S; Benedict, W S

    1978-08-15

    Updated tables of vibrational energy levels, molecular constants, band origins, and intensities for carbon dioxide in the infrared region of the spectrum are presented. These tables are references for the AFGL Atmospheric Absorption Line Parameters Compilation.

  11. "Piekara's Chair": Mechanical Model for Atomic Energy Levels.

    ERIC Educational Resources Information Center

    Golab-Meyer, Zofia

    1991-01-01

    Uses the teaching method of models or analogies, specifically the model called "Piekara's chair," to show how teaching classical mechanics can familiarize students with the notion of energy levels in atomic physics. (MDH)

  12. Housing Electrons: Relating Quantum Numbers, Energy Levels, and Electron Configurations.

    ERIC Educational Resources Information Center

    Garofalo, Anthony

    1997-01-01

    Presents an activity that combines the concepts of quantum numbers and probability locations, energy levels, and electron configurations in a concrete, hands-on way. Uses model houses constructed out of foam board and colored beads to represent electrons. (JRH)

  13. Energy Levels and Oscillator Strengths for Allowed Transitions in S III

    NASA Technical Reports Server (NTRS)

    Tayal, S. S.

    1995-01-01

    We have calculated energy levels and oscillator strengths for dipole-allowed transitions between the terms belonging to the 3s(sup 2)3p(sup 2), 3s3p(sup 3), 3S(sup 2)3p3d, 3S(sup 2)3p4s, 3S(sup 2)3p4p and 3s(sup 2)3p4d configurations of S iii in the LS-coupling scheme. We used flexible radial functions and included a large number of configurations in the configuration-interaction expansions to ensure convergence. The calculated energy levels are in close agreement with the recent laboratory measurement. The present oscillator strengths are compared with other calculations and experiments and most of the existing discrepancies between the available calculations are resolved.

  14. Calculation of Rydberg energy levels for the francium atom

    NASA Astrophysics Data System (ADS)

    Huang, Shi-Zhong; Chu, Jin-Min

    2010-06-01

    Based on the weakest bound electron potential model theory, the Rydberg energy levels and quantum defects of the np2Po1/2 (n = 7-50) and np2Po3/2 (n = 7-50) spectrum series for the francium atom are calculated. The calculated results are in excellent agreement with the 48 measured levels, and 40 energy levels for highly excited states are predicted.

  15. A Critical Compilation of Energy Levels, Spectral Lines, and Transition Probabilities of Singly Ionized Silver, Ag II.

    PubMed

    Kramida, Alexander

    2013-01-01

    All available experimental measurements of the spectrum of the Ag(+) ion are critically reviewed. Systematic shifts are removed from the measured wavelengths. The compiled list of critically evaluated wavelengths is used to derive a comprehensive list of energy levels with well-defined uncertainties. Eigenvector compositions and level designations are found in two alternate coupling schemes. Some of the older work is found to be incorrect. A revised value of the ionization energy, 173283(7) cm(-1), equivalent to 21.4844(8) eV, is derived from the new energy levels. A set of critically evaluated transition probabilities is given.

  16. Temperature dependent energy levels of methylammonium lead iodide perovskite

    SciTech Connect

    Foley, Benjamin J.; Marlowe, Daniel L.; Choi, Joshua J. E-mail: mgupta@virginia.edu; Sun, Keye; Gupta, Mool C. E-mail: mgupta@virginia.edu; Saidi, Wissam A.; Scudiero, Louis E-mail: mgupta@virginia.edu

    2015-06-15

    Temperature dependent energy levels of methylammonium lead iodide are investigated using a combination of ultraviolet photoemission spectroscopy and optical spectroscopy. Our results show that the valence band maximum and conduction band minimum shift down in energy by 110 meV and 77 meV as temperature increases from 28 °C to 85 °C. Density functional theory calculations using slab structures show that the decreased orbital splitting due to thermal expansion is a major contribution to the experimentally observed shift in energy levels. Our results have implications for solar cell performance under operating conditions with continued sunlight exposure and increased temperature.

  17. Degeneracy of energy levels of pseudo-Gaussian oscillators

    SciTech Connect

    Iacob, Theodor-Felix; Iacob, Felix; Lute, Marina

    2015-12-07

    We study the main features of the isotropic radial pseudo-Gaussian oscillators spectral properties. This study is made upon the energy levels degeneracy with respect to orbital angular momentum quantum number. In a previous work [6] we have shown that the pseudo-Gaussian oscillators belong to the class of quasi-exactly solvable models and an exact solution has been found.

  18. How to Draw Energy Level Diagrams in Excitonic Solar Cells.

    PubMed

    Zhu, X-Y

    2014-07-03

    Emerging photovoltaic devices based on molecular and nanomaterials are mostly excitonic in nature. The initial absorption of a photon in these materials creates an exciton that can subsequently dissociate in each material or at their interfaces to give charge carriers. Any attempt at mechanistic understanding of excitonic solar cells must start with drawing energy level diagrams. This seemingly elementary exercise, which is described in textbooks for inorganic solar cells, has turned out to be a difficult subject in the literature. The problem stems from conceptual confusion of single-particle energy with quasi-particle energy and the misleading practice of mixing the two on the same energy level diagram. Here, I discuss how to draw physically accurate energy diagrams in excitonic solar cells using only single-particle energies (ionization potentials and electron affinities) of both ground and optically excited states. I will briefly discuss current understanding on the electronic energy landscape responsible for efficient charge separation in excitonic solar cells.

  19. Energy levels of hybrid monolayer-bilayer graphene quantum dots

    NASA Astrophysics Data System (ADS)

    Mirzakhani, M.; Zarenia, M.; Ketabi, S. A.; da Costa, D. R.; Peeters, F. M.

    2016-04-01

    Often real samples of graphene consist of islands of both monolayer and bilayer graphene. Bound states in such hybrid quantum dots are investigated for (i) a circular single-layer graphene quantum dot surrounded by an infinite bilayer graphene sheet and (ii) a circular bilayer graphene quantum dot surrounded by an infinite single-layer graphene. Using the continuum model and applying zigzag boundary conditions at the single-layer-bilayer graphene interface, we obtain analytical results for the energy levels and the corresponding wave spinors. Their dependence on perpendicular magnetic and electric fields are studied for both types of quantum dots. The energy levels exhibit characteristics of interface states, and we find anticrossings and closing of the energy gap in the presence of a bias potential.

  20. Energy level transitions of gas in a 2D nanopore

    SciTech Connect

    Grinyaev, Yurii V.; Chertova, Nadezhda V.; Psakhie, Sergei G.

    2015-10-27

    An analytical study of gas behavior in a 2D nanopore was performed. It is shown that the temperature dependence of gas energy can be stepwise due to transitions from one size-quantized subband to another. Taking into account quantum size effects results in energy level transitions governed by the nanopore size, temperature and gas density. This effect leads to an abrupt change of gas heat capacity in the nanopore at the above varying system parameters.

  1. Alignment of electronic energy levels at electrochemical interfaces.

    PubMed

    Cheng, Jun; Sprik, Michiel

    2012-08-28

    The position of electronic energy levels in a phase depends on the surface potentials at its boundaries. Bringing two phases in contact at an interface will alter the surface potentials shifting the energy levels relative to each other. Calculating such shifts for electrochemical interfaces requires a combination of methods from computational surface science and physical chemistry. The problem is closely related to the computation of potentials of electrochemically inactive electrodes. These so-called ideally polarizable interfaces are impossible to cross for electrons. In this perspective we review two density functional theory based methods that have been developed for this purpose, the workfunction method and the hydrogen insertion method. The key expressions of the two methods are derived from the formal theory of absolute electrode potentials. As an illustration of the workfunction method we review the computation of the potential of zero charge of the Pt(111)-water interface as recently published by a number of groups. The example of the hydrogen insertion method is from our own work on the rutile TiO(2)(110)-water interface at the point of zero proton charge. The calculations are summarized in level diagrams aligning the electronic energy levels of the solid electrode (Fermi level of the metal, valence band maximum and conduction band minimum of the semiconductor) to the band edges of liquid water and the standard potential for the reduction of the hydroxyl radical. All potentials are calculated at the same level of density functional theory using the standard hydrogen electrode as common energy reference. Comparison to experiment identifies the treatment of the valence band of water as a potentially dangerous source of error for application to electrocatalysis and photocatalysis.

  2. Accurate energy levels for singly ionized platinum (Pt II)

    NASA Technical Reports Server (NTRS)

    Reader, Joseph; Acquista, Nicolo; Sansonetti, Craig J.; Engleman, Rolf, Jr.

    1988-01-01

    New observations of the spectrum of Pt II have been made with hollow-cathode lamps. The region from 1032 to 4101 A was observed photographically with a 10.7-m normal-incidence spectrograph. The region from 2245 to 5223 A was observed with a Fourier-transform spectrometer. Wavelength measurements were made for 558 lines. The uncertainties vary from 0.0005 to 0.004 A. From these measurements and three parity-forbidden transitions in the infrared, accurate values were determined for 28 even and 72 odd energy levels of Pt II.

  3. Charge retention in quantized energy levels of nanocrystals

    NASA Astrophysics Data System (ADS)

    Dâna, Aykutlu; Akça, İmran; Ergun, Orçun; Aydınlı, Atilla; Turan, Raşit; Finstad, Terje G.

    2007-04-01

    Understanding charging mechanisms and charge retention dynamics of nanocrystal (NC) memory devices is important in optimization of device design. Capacitance spectroscopy on PECVD grown germanium NCs embedded in a silicon oxide matrix was performed. Dynamic measurements of discharge dynamics are carried out. Charge decay is modelled by assuming storage of carriers in the ground states of NCs and that the decay is dominated by direct tunnelling. Discharge rates are calculated using the theoretical model for different NC sizes and densities and are compared with experimental data. Experimental results agree well with the proposed model and suggest that charge is indeed stored in the quantized energy levels of the NCs.

  4. Charge separation at nanoscale interfaces: Energy-level alignment including two-quasiparticle interactions

    SciTech Connect

    Li, Huashan; Lin, Zhibin; Lusk, Mark T. Wu, Zhigang

    2014-10-21

    The universal and fundamental criteria for charge separation at interfaces involving nanoscale materials are investigated. In addition to the single-quasiparticle excitation, all the two-quasiparticle effects including exciton binding, Coulomb stabilization, and exciton transfer are considered, which play critical roles on nanoscale interfaces for optoelectronic applications. We propose a scheme allowing adding these two-quasiparticle interactions on top of the single-quasiparticle energy level alignment for determining and illuminating charge separation at nanoscale interfaces. Employing the many-body perturbation theory based on Green's functions, we quantitatively demonstrate that neglecting or simplifying these crucial two-quasiparticle interactions using less accurate methods is likely to predict qualitatively incorrect charge separation behaviors at nanoscale interfaces where quantum confinement dominates.

  5. Energy level control: toward an efficient hot electron transport.

    PubMed

    Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu

    2014-08-07

    Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the 'excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells.

  6. Energy level control: toward an efficient hot electron transport

    PubMed Central

    Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu

    2014-01-01

    Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the ‘excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells. PMID:25099864

  7. Fine-structure calculations of energy levels, oscillator strengths, and transition probabilities for sulfur-like iron, Fe XI

    SciTech Connect

    Abou El-Maaref, A.; Ahmad, Mahmoud; Allam, S.H.

    2014-05-15

    Energy levels, oscillator strengths, and transition probabilities for transitions among the 14 LS states belonging to configurations of sulfur-like iron, Fe XI, have been calculated. These states are represented by configuration interaction wavefunctions and have configurations 3s{sup 2}3p{sup 4}, 3s3p{sup 5}, 3s{sup 2}3p{sup 3}3d, 3s{sup 2}3p{sup 3}4s, 3s{sup 2}3p{sup 3}4p, and 3s{sup 2}3p{sup 3}4d, which give rise to 123 fine-structure energy levels. Extensive configuration interaction calculations using the CIV3 code have been performed. To assess the importance of relativistic effects, the intermediate coupling scheme by means of the Breit–Pauli Hamiltonian terms, such as the one-body mass correction and Darwin term, and spin–orbit, spin–other-orbit, and spin–spin corrections, are incorporated within the code. These incorporations adjusted the energy levels, therefore the calculated values are close to the available experimental data. Comparisons between the present calculated energy levels as well as oscillator strengths and both experimental and theoretical data have been performed. Our results show good agreement with earlier works, and they might be useful in thermonuclear fusion research and astrophysical applications. -- Highlights: •Accurate atomic data of iron ions are needed for identification of solar corona. •Extensive configuration interaction wavefunctions including 123 fine-structure levels have been calculated. •The relativistic effects by means of the Breit–Pauli Hamiltonian terms are incorporated. •This incorporation adjusts the energy levels, therefore the calculated values are close to experimental values.

  8. Energy levels and transition probability matrix elements of ruby for maser applications

    NASA Technical Reports Server (NTRS)

    Berwin, R. W.

    1971-01-01

    Program computes fine structure energy levels of ruby as a function of magnetic field. Included in program is matrix formulation, each row of which contains a magnetic field and four corresponding energy levels.

  9. Energy levels, oscillator strengths, and radiative rates for Si-like Zn XVII, Ga XVIII, Ge XIX, and As XX

    SciTech Connect

    Abou El-Maaref, A.; Allam, S.H.; El-Sherbini, Th.M.

    2014-01-15

    The energy levels, oscillator strengths, line strengths, and transition probabilities for transitions among the terms belonging to the 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s{sup 2}3p4s, 3s{sup 2}3p4p and 3s{sup 2}3p4d configurations of silicon-like ions (Zn XVII, Ga XVIII, Ge XIX, and As XX) have been calculated using the configuration-interaction code CIV3. The calculations have been carried out in the intermediate coupling scheme using the Breit–Pauli Hamiltonian. The present calculations have been compared with the available experimental data and other theoretical calculations. Most of our calculations of energy levels and oscillator strengths (in length form) show good agreement with both experimental and theoretical data. Lifetimes of the excited levels have also been calculated. -- Highlights: •We have calculated the fine-structure energy levels of Si-like Zn, Ga, Ge and As. •The calculations are performed using the configuration interaction method (CIV3). •We have calculated the oscillator strengths, line strengths and transition rates. •The wavelengths of the transitions are listed in this article. •We also have made comparisons between our data and other calculations.

  10. A rotamer energy level study of sulfuric acid.

    PubMed

    Partanen, Lauri; Pesonen, Janne; Sjöholm, Elina; Halonen, Lauri

    2013-10-14

    It is a common approach in quantum chemical calculations for polyatomic molecules to rigidly constrain some of the degrees of freedom in order to make the calculations computationally feasible. However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally derived by Pesonen [J. Chem. Phys. 139, 144310 (2013)]. In this study, we compare the effects of this correction to several different approximations to the kinetic energy operator used in the literature, in the specific case of the rotamer energy levels of sulfuric acid. The two stable conformers of sulfuric acid are connected by the rotations of the O-S-O-H dihedral angles and possess C2 and Cs symmetry in the order of increasing energy. Our results show that of the models tested, the largest differences with the frozen mode corrected values were obtained by simply omitting the passive degrees of freedom. For the lowest 17 excited states, this inappropriate treatment introduces an increase of 9.6 cm(-1) on average, with an increase of 8.7 cm(-1) in the zero-point energies. With our two-dimensional potential energy surface calculated at the CCSD(T)-F12a/VDZ-F12 level, we observe a radical shift in the density of states compared to the harmonic picture, combined with an increase in zero point energy. Thus, we conclude that the quantum mechanical inclusion of the different conformers of sulfuric acid have a significant effect on its vibrational partition function, suggesting that it will also have an impact on the computational values of the thermodynamic properties of any reactions where sulfuric acid plays a role. Finally, we also considered the effect of the anharmonicities for the other vibrational degrees of freedom with a VSCF-calculation at the DF-MP2-F12/VTZ-F12 level of theory but found that the inclusion of the other conformer had the more important effect on the vibrational partition function.

  11. Photoluminescence properties and energy levels of RE (RE = Pr, Sm, Er, Tm) in layered-CaZnOS oxysulfide

    NASA Astrophysics Data System (ADS)

    Zhang, Zhi-Jun; Feng, Ang; Chen, Xiang-Yang; Zhao, Jing-Tai

    2013-12-01

    RE3+ (RE = Pr, Sm, Er, Tm)-activated CaZnOS samples were prepared by a solid-state reaction method at high temperature, and their photoluminescence properties were investigated. Doping with RE3+ (RE = Pr, Sm, Er, Tm) into layered-CaZnOS resulted in typical RE3+ (RE = Pr, Sm, Er, Tm) f-f line absorptions and emissions, as well as the charge transfer band of Sm3+ at about 3.3 eV. The energy level scheme containing the position of the 4f and 5d levels of all divalent and trivalent lanthanide ions with respect to the valence and conduction bands of CaZnOS has been constructed based on the new data presented in this work, together with the data from literature on Ce3+ and Eu2+ doping in CaZnOS. The detailed energy level scheme provides a platform for interpreting the optical spectra and could be used to comment on the valence stability of the lanthanide ions in CaZnOS.

  12. Binding energy levels of a slowly moving ion in dusty plasmas

    NASA Astrophysics Data System (ADS)

    Hu, Hongwei; Li, Fuli

    2013-02-01

    The near field electric potential of a slowly moving ion in complex plasmas is studied. We find that the potential consists of the Debye-Hückel potential, the wake potential, and the potential associated with charge fluctuations. The binding energy levels of the ion are calculated by use of the Ritz variation method. The results show that the binding energy levels are related to the magnetic quantum number m. The binding energy levels are affected by speed of the ion and dust grain number density. In contract to isolated ion or static ion in plasmas, the binding energy levels of the ion are pushed up and even become unbounded.

  13. Energy Levels and the de Broglie Relationship for High School Students

    ERIC Educational Resources Information Center

    Gianino, Concetto

    2008-01-01

    In this article, four examples of possible lessons on energy levels for high school are described: a particle in a box, a finite square well, the hydrogen atom and a harmonic oscillator. The energy levels are deduced through the use of the steady-state condition and the de Broglie relationship. In particular, the harmonic oscillator energy levels…

  14. Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

    NASA Technical Reports Server (NTRS)

    Liechty, Derek S.; Lewis, Mark

    2010-01-01

    A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.

  15. Rotation vibration energy level clustering in the XB1 ground electronic state of PH2

    NASA Astrophysics Data System (ADS)

    Yurchenko, S. N.; Thiel, W.; Jensen, Per; Bunker, P. R.

    2006-10-01

    We use previously determined potential energy surfaces for the Renner-coupled XB1 and AA1 electronic states of the phosphino (PH 2) free radical in a calculation of the energies and wavefunctions of highly excited rotational and vibrational energy levels of the X˜ state. We show how spin-orbit coupling, the Renner effect, rotational excitation, and vibrational excitation affect the clustered energy level patterns that occur. We consider both 4-fold rotational energy level clustering caused by centrifugal distortion, and vibrational energy level pairing caused by local mode behaviour. We also calculate ab initio dipole moment surfaces for the X˜ and A˜ states, and the X˜-A˜ transition moment surface, in order to obtain spectral intensities.

  16. Energy level of the nitrogen dangling bond in amorphous silicon nitride

    SciTech Connect

    Warren, W.L. ); Kanicki, J. ); Robertson, J. ); Lenahan, P.M. )

    1991-09-30

    The composition dependence and room-temperature metastability of the paramagnetic nitrogen dangling-bond center is amorphous silicon nitride suggest that its energy level lies close to the N {ital p}{pi} states, in agreement with theoretical calculations.

  17. Energy levels of one-dimensional systems satisfying the minimal length uncertainty relation

    NASA Astrophysics Data System (ADS)

    Bernardo, Reginald Christian S.; Esguerra, Jose Perico H.

    2016-10-01

    The standard approach to calculating the energy levels for quantum systems satisfying the minimal length uncertainty relation is to solve an eigenvalue problem involving a fourth- or higher-order differential equation in quasiposition space. It is shown that the problem can be reformulated so that the energy levels of these systems can be obtained by solving only a second-order quasiposition eigenvalue equation. Through this formulation the energy levels are calculated for the following potentials: particle in a box, harmonic oscillator, Pöschl-Teller well, Gaussian well, and double-Gaussian well. For the particle in a box, the second-order quasiposition eigenvalue equation is a second-order differential equation with constant coefficients. For the harmonic oscillator, Pöschl-Teller well, Gaussian well, and double-Gaussian well, a method that involves using Wronskians has been used to solve the second-order quasiposition eigenvalue equation. It is observed for all of these quantum systems that the introduction of a nonzero minimal length uncertainty induces a positive shift in the energy levels. It is shown that the calculation of energy levels in systems satisfying the minimal length uncertainty relation is not limited to a small number of problems like particle in a box and the harmonic oscillator but can be extended to a wider class of problems involving potentials such as the Pöschl-Teller and Gaussian wells.

  18. Role of energy-level mismatches in a multi-pathway complex of photosynthesis

    NASA Astrophysics Data System (ADS)

    Lim, James; Ryu, Junghee; Lee, Changhyoup; Yoo, Seokwon; Jeong, Hyunseok; Lee, Jinhyoung

    2011-10-01

    Considering a multi-pathway structure in a light-harvesting complex of photosynthesis, we investigated the role of energy-level mismatches between antenna molecules in transferring the absorbed energy to a reaction center (RC). We found a condition in which the antenna molecules faithfully play their roles: when their effective absorption ratios are larger than those of the receiver molecule directly coupled to the RC. In the absence of energy-level mismatches and dephasing noise, there arises quantum destructive interference between multiple paths that restricts the energy transfer. On the other hand, the destructive interference diminishes as asymmetrically biasing the energy-level mismatches and/or introducing quantum noise of dephasing for the antenna molecules, so that the transfer efficiency is greatly enhanced to nearly unity. Remarkably, the near-unity efficiency can be achieved at a wide range of asymmetric energy-level mismatches. Temporal characteristics are also optimized at the energy-level mismatches where the transfer efficiency is nearly unity. We discuss these effects, in particular, for the Fenna-Matthews-Olson complex.

  19. Study of the crossing of quasi-energy levels in a four-level system

    SciTech Connect

    Arushanyan, S; Melikyan, A; Saakyan, S

    2011-05-31

    It was shown previously that in taking into account only dipole transitions, the crossing of quasi-energy levels is possible in the system if any of the transitions forms a closed loop. It followed herefrom that for the analysis of the crossing conditions, it is necessary to consider a system which has at least four levels. In this paper we show that we can uniquely specify which quasi-energy levels cross at the given values of the parameters of the atomic system and radiation field, without solving an algebraic quartic equation. It was found that the most suitable system for the implementation of the crossing is the group of energy levels {sup 5}S{sub 1/2}, {sup 5}P{sub 1/2}, {sup 5}P{sub 3/2} and {sup 5}D{sub 3/2} of a rubidium atom. The performed calculations of the laser field intensity and frequency values at which crossing takes place in this system show that they are easily attainable. It turned out that in this system there occur crossing of quasi-energy levels corresponding to the excited atomic levels. (intersection of quasi-energy levels)

  20. Effect of temperature-dependent energy-level shifts on a semiconductor's Peltier heat

    NASA Astrophysics Data System (ADS)

    Emin, David

    1984-11-01

    The Peltier heat of a charge carrier in a semiconductor is calculated for the situation in which the electronic energy levels are temperature dependent. The temperature dependences of the electronic energy levels, generally observed optically, arise from their dependences on the vibrational energy of the lattice (e.g., as caused by thermal expansion). It has been suggested that these temperature dependences will typically have a major effect on the Peltier heat. The Peltier heat associated with a given energy level is a thermodynamic quantity; it is the product of the temperature and the change of the entropy of the system when a carrier is added in that level. As such, the energy levels cannot be treated as explicitly temperature dependent. The electron-lattice interaction causing the temperature dependence must be expressly considered. It is found that the carrier's interaction with the atomic vibrations lowers its electronic energy. However, the interaction of the carrier with the atomic vibrations also causes an infinitesimal lowering (~1N) of each of the N vibrational frequencies. As a result, there is a finite carrier-induced increase in the average vibrational energy. Above the Debye temperature, this cancels the lowering of the carrier's electronic energy. Thus, the standard Peltier-heat formula, whose derivation generally ignores the temperature dependence of the electronic energy levels, is regained. This explains the apparent success of the standard formula in numerous analyses of electronic transport experiments.

  1. Chemical control over the energy-level alignment in a two-terminal junction.

    PubMed

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C S Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A

    2016-07-26

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions.

  2. Impact behaviour of Napier/polyester composites under different energy levels

    NASA Astrophysics Data System (ADS)

    Fahmi, I.; Majid, M. S. Abdul; Afendi, M.; Haslan, M.; Helmi E., A.; M. Haameem J., A.

    2016-07-01

    The effects of different energy levels on the impact behaviour of Napier fibre/polyester reinforced composites were investigated. Napier fibre was extracted using traditional water retting process to be utilized as reinforcing materials in polyester composite laminates. 25% fibre loading composite laminates were prepared and impacted at three different energy levels; 2.5,5 and 7.5 J using an instrumented drop weight impact testing machine (IMATEK IM10). The outcomes show that peak force and contact time increase with increased impact load. The energy absorption was then calculated from the force displacement curve. The results indicated that the energy absorption decreases with increasing energy levels of the impact. Impacted specimens were observed visually for fragmentation fracture using an optical camera to identify the failure mechanisms. Fracture fragmentation pattern from permanent dent to perforation with radial and circumferential was observed.

  3. Orbital Engineering in Nickelate Heterostructures Driven by Anisotropic Oxygen Hybridization rather than Orbital Energy Levels

    SciTech Connect

    Fabbris, G.; Meyers, D.; Okamoto, J.; Pelliciari, J.; Disa, A. S.; Huang, Y.; Chen, Z. -Y.; Wu, W. B.; Chen, C. T.; Ismail-Beigi, S.; Ahn, C. H.; Walker, F. J.; Huang, D. J.; Schmitt, T.; Dean, M. P. M.

    2016-09-30

    We used resonant inelastic x-ray scattering to investigate the electronic origin of orbital polarization in nickelate heterostructures taking LaTiO3-LaNiO3-3×(LaAlO3), a system with exceptionally large polarization, as a model system. Furthermore, we find that heterostructuring generates only minor changes in the Ni 3d orbital energy levels, contradicting the often-invoked picture in which changes in orbital energy levels generate orbital polarization. Instead, O K-edge x-ray absorption spectroscopy demonstrates that orbital polarization is caused by an anisotropic reconstruction of the oxygen ligand hole states. This also provides an explanation for the limited success of theoretical predictions based on tuning orbital energy levels and implies that future theories should focus on anisotropic hybridization as the most effective means to drive large changes in electronic structure and realize novel emergent phenomena.

  4. Wavelengths and Energy Levels of Neutral Kr84 and Level Shifts in All Kr Even Isotopes

    PubMed Central

    Kaufman, Victor

    1993-01-01

    Interferometrically-measured wavelengths of 109 lines of neutral Kr84 are compared with those of Kr86. Sixty energy levels of neutral Kr84 derived from those wavelengths and 25 Kr86–Kr84 isotope shifts previously measured are given along with their shifts from the energy levels of Kr86. Twenty levels of each of Kr82, Kr80, and Kr78 are also evaluated using isotope-shift information in the literature. The differences between the experimentally observed shifts and the normal mass shift leave large negative residuals which are accounted for by ionization energy differences and by the specific mass shift. It appears that the volume effect causes only a very small, if any, energy level shift. PMID:28053495

  5. Chemical control over the energy-level alignment in a two-terminal junction

    PubMed Central

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C. S. Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A.

    2016-01-01

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions. PMID:27456200

  6. Orbital Engineering in Nickelate Heterostructures Driven by Anisotropic Oxygen Hybridization rather than Orbital Energy Levels

    DOE PAGES

    Fabbris, G.; Meyers, D.; Okamoto, J.; ...

    2016-09-30

    We used resonant inelastic x-ray scattering to investigate the electronic origin of orbital polarization in nickelate heterostructures taking LaTiO3-LaNiO3-3×(LaAlO3), a system with exceptionally large polarization, as a model system. Furthermore, we find that heterostructuring generates only minor changes in the Ni 3d orbital energy levels, contradicting the often-invoked picture in which changes in orbital energy levels generate orbital polarization. Instead, O K-edge x-ray absorption spectroscopy demonstrates that orbital polarization is caused by an anisotropic reconstruction of the oxygen ligand hole states. This also provides an explanation for the limited success of theoretical predictions based on tuning orbital energy levels andmore » implies that future theories should focus on anisotropic hybridization as the most effective means to drive large changes in electronic structure and realize novel emergent phenomena.« less

  7. Correspondence between energy levels and evolution curves of fixed points in nonlinear Landau-Zener model

    NASA Astrophysics Data System (ADS)

    Liu, Xuan-Zuo; Tian, Dong-Ping; Chong, Bo

    2016-06-01

    Liu et al. [Phys. Rev. Lett. 90(17), 170404 (2003)] proved that the characters of transition probabilities in the adiabatic limit should be entirely determined by the topology of energy levels and the stability of fixed points in the classical Hamiltonian system, according to the adiabatic theorem. In the special case of nonlinear Landau-Zener model, we simplify their results to be that the properties of transition probabilities in the adiabatic limit should just be determined by the attributes of fixed points. It is because the topology of energy levels is governed by the behavior and symmetries of fixed points, and intuitively this fact is represented as a correspondence between energy levels and evolution curves of the fixed points which can be quantitatively described as the same complexity numbers.

  8. Energy level alignment at planar organic heterojunctions: influence of contact doping and molecular orientation.

    PubMed

    Opitz, Andreas

    2017-04-05

    Planar organic heterojunctions are widely used in photovoltaic cells, light-emitting diodes, and bilayer field-effect transistors. The energy level alignment in the devices plays an important role in obtaining the aspired gap arrangement. Additionally, the π-orbital overlap between the involved molecules defines e.g. the charge-separation efficiency in solar cells due to charge-transfer effects. To account for both aspects, direct/inverse photoemission spectroscopy and near edge x-ray absorption fine structure spectroscopy were used to determine the energy level landscape and the molecular orientation at prototypical planar organic heterojunctions. The combined experimental approach results in a comprehensive model for the electronic and morphological characteristics of the interface between the two investigated molecular semiconductors. Following an introduction on heterojunctions used in devices and on energy levels of organic materials, the energy level alignment of planar organic heterojunctions will be discussed. The observed energy landscape is always determined by the individual arrangement between the energy levels of the molecules and the work function of the electrode. This might result in contact doping due to Fermi level pinning at the electrode for donor/acceptor heterojunctions, which also improves the solar cell efficiency. This pinning behaviour can be observed across an unpinned interlayer and results in charge accumulation at the donor/acceptor interface, depending on the transport levels of the respective organic semiconductors. Moreover, molecular orientation will affect the energy levels because of the anisotropy in ionisation energy and electron affinity and is influenced by the structural compatibility of the involved molecules at the heterojunction. High structural compatibility leads to π-orbital stacking between different molecules at a heterojunction, which is of additional interest for photovoltaic active interfaces and for ground

  9. Energy level alignment at planar organic heterojunctions: influence of contact doping and molecular orientation

    NASA Astrophysics Data System (ADS)

    Opitz, Andreas

    2017-04-01

    Planar organic heterojunctions are widely used in photovoltaic cells, light-emitting diodes, and bilayer field-effect transistors. The energy level alignment in the devices plays an important role in obtaining the aspired gap arrangement. Additionally, the π-orbital overlap between the involved molecules defines e.g. the charge-separation efficiency in solar cells due to charge-transfer effects. To account for both aspects, direct/inverse photoemission spectroscopy and near edge x-ray absorption fine structure spectroscopy were used to determine the energy level landscape and the molecular orientation at prototypical planar organic heterojunctions. The combined experimental approach results in a comprehensive model for the electronic and morphological characteristics of the interface between the two investigated molecular semiconductors. Following an introduction on heterojunctions used in devices and on energy levels of organic materials, the energy level alignment of planar organic heterojunctions will be discussed. The observed energy landscape is always determined by the individual arrangement between the energy levels of the molecules and the work function of the electrode. This might result in contact doping due to Fermi level pinning at the electrode for donor/acceptor heterojunctions, which also improves the solar cell efficiency. This pinning behaviour can be observed across an unpinned interlayer and results in charge accumulation at the donor/acceptor interface, depending on the transport levels of the respective organic semiconductors. Moreover, molecular orientation will affect the energy levels because of the anisotropy in ionisation energy and electron affinity and is influenced by the structural compatibility of the involved molecules at the heterojunction. High structural compatibility leads to π-orbital stacking between different molecules at a heterojunction, which is of additional interest for photovoltaic active interfaces and for ground

  10. Experimental Energy Levels and Partition Function of the 12C2 Molecule

    NASA Astrophysics Data System (ADS)

    Furtenbacher, Tibor; Szabó, István; Császár, Attila G.; Bernath, Peter F.; Yurchenko, Sergei N.; Tennyson, Jonathan

    2016-06-01

    The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for 12C2, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the {{a}}{}3{{{\\Pi }}}{{u}} state, corresponding to the J = 2 total angular momentum quantum number and the F 1 spin-multiplet component, is 603.817(5) cm-1. This well-determined energy difference should facilitate observations of singlet-triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin-orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for 12C2 up to 4000 K.

  11. Energy levels of odd-even nuclei using broken pair model

    SciTech Connect

    Hamammu, I. M.; Haq, S.; Eldahomi, J. M.

    2012-09-06

    A method to calculate energy levels and wave functions of odd-even nuclei, in the frame work of the broken pair model have been developed. The accuracy of the model has been tested by comparing the shell model results of limiting cases in which the broken pair model exactly coincides with the shell model, where there are two-proton/neutron + one-neutron/proton in the valence levels. The model is then applied to calculate the energy levels of some nuclei in the Zirconium region. The model results compare reasonably well with the shell model as well as with the experimental data.

  12. Tuning the HOMO and LUMO energy levels of organic chromophores for dye sensitized solar cells.

    PubMed

    Hagberg, Daniel P; Marinado, Tannia; Karlsson, Karl Martin; Nonomura, Kazuteru; Qin, Peng; Boschloo, Gerrit; Brinck, Tore; Hagfeldt, Anders; Sun, Licheng

    2007-12-07

    A series of organic chromophores have been synthesized in order to approach optimal energy level composition in the TiO2-dye-iodide/triiodide system in the dye-sensitized solar cells. HOMO and LUMO energy level tuning is achieved by varying the conjugation between the triphenylamine donor and the cyanoacetic acid acceptor. This is supported by spectral and electrochemical experiments and TDDFT calculations. These results show that energetic tuning of the chromophores was successful and fulfilled the thermodynamic criteria for dye-sensitized solar cells, electrical losses depending on the size and orientation of the chromophores were observed.

  13. Energy levels of magneto-optical polaron in spherical quantum dot — Part 1: Strong coupling

    NASA Astrophysics Data System (ADS)

    Fotue, A. J.; Kenfack, S. C.; Issofa, N.; Tiotsop, M.; Fotsin, H.; Mainimo, E.; Fai, L. C.

    2015-09-01

    We investigate the influence of a magnetic field on the ground state energy of a polaron in a spherical semiconductor quantum dot (QD) using the modified LLP method. The ground state energy is split into sub-energy levels and there is a degeneracy of energy levels. It is also observed that the degenerate energy increase with the electron-phonon coupling constant and decrease with the magnetic field. The numerical results show that, under the influence of magnetic field and the interaction with the total momentum along the z-direction, the split energy increases and decreases with the longitudinal and the transverse confinement length, respectively.

  14. New blue emissive conjugated small molecules with low lying HOMO energy levels for optoelectronic applications

    NASA Astrophysics Data System (ADS)

    Trupthi Devaiah, C.; Hemavathi, B.; Ahipa, T. N.

    2017-03-01

    Versatile conjugated small molecules bearing cyanopyridone core (CP1-5), composed of various donor/acceptor moieties at position - 4 and - 6 have been designed, developed and characterized. Their solvatochromic studies were conducted and analyzed using Lippert-Mataga, Kamlet-Taft and Catalan solvent scales and interesting results were obtained. The polarizability/dipolarity of the solvent greatly influenced the spectra. The electrochemical studies were carried out using cyclic voltammetry to calculate the HOMO-LUMO energy levels. The study revealed that the synthesized conjugated small molecules possess low lying HOMO energy levels which can be exploited for application in various fields of optoelectronics.

  15. Energy Levels in Helium and Neon Atoms by an Electron-Impact Method.

    ERIC Educational Resources Information Center

    Taylor, N.; And Others

    1981-01-01

    Electronic energy levels in noble gas atoms may be determined with a simple teaching apparatus incorporating a resonance potentials tube in which the electron beam intensity is held constant. The resulting spectra are little inferior to those obtained by more elaborate electron-impact methods and complement optical emission spectra. (Author/SK)

  16. Improved Experimental and Theoretical Energy Levels of Carbon I from Solar Infrared Spectra

    NASA Technical Reports Server (NTRS)

    Chang, Edward S.; Geller, Murray

    1997-01-01

    We have improved the energy levels in neutral carbon using high resolution infrared solar spectra. The main source is the ATMOS spectrum measured by the Fourier transaform spectroscopy technique from 600 to 4800 cm-1, supplemented by the MARK IV balloon data, covering from 4700 to 5700 cm-1.

  17. Saturation of Energy Levels in Analytical Atomic Fluorescence Spectrometry. II. Experimental.

    DTIC Science & Technology

    1981-01-30

    RESEARCH Contract N14-76-C-0838 Task Ao. NR 051-622 TECHNICAL REPORT NO. 34 SATURATION OF ENERGY LEVELS IN ANALYTICAL ATOMIC FLUORESCENCE SPECTROMETRY II...an assumption which is valid only if the daral o’l of 111, cxcilIatio n pulse is mucl ) longer than the fluorescence life- time of the tjaii!,ition

  18. Probing Energy Levels of Large Array Quantum Dot Superlattice by Electronic Transport Measurement

    NASA Astrophysics Data System (ADS)

    Bisri, S. Z.; Degoli, E.; Spallanzani, N.; Krishnan, G.; Kooi, B.; Ghica, C.; Yarema, M.; Protesescu, L.; Heiss, W.; Kovalenko, M.; Pulci, O.; Ossicini, S.; Iwasa, Y.; Loi, M. A.

    2015-03-01

    Colloidal quantum dot superlattice (CQDS) emerges as new type of hybrid solids allowing easy fabrication of devices that exploits the quantum confinement properties of individual QD. This materials displays peculiar characters, making investigation of their transport properties nontrivial. Besides the bandgap variations, 0D nature of QD lead to the formation of discrete energy subbands. These subbands are crucial for multiple exciton generation (for efficient solar cell), thermoelectric material and multistate transistor. Full understanding of the CQDS energy level structure is vital to use them in complex devices. Here we show a powerful method to determine the CQDS electronic energy levels from their intrinsic charge transport characteristics. Via the use of ambipolar transistors with CQDS as active materials and gated using highly capacitive ionic liquid gating, Fermi energy can be largely tuned. It can access energy levels beyond QD's HOMO & LUMO. Ability to probe not only the bandgap, but also the discrete energy level from large assembly of QD at room temperature suggests the formation of energy minibands in this system.

  19. Suppressing recombination in polymer photovoltaic devices via energy-level cascades.

    PubMed

    Tan, Zhi-Kuang; Johnson, Kerr; Vaynzof, Yana; Bakulin, Artem A; Chua, Lay-Lay; Ho, Peter K H; Friend, Richard H

    2013-08-14

    An energy cascading structure is designed in a polymer photovoltaic device to suppress recombination and improve quantum yields. By the insertion of a thin polymer interlayer with intermediate energy levels, electrons and holes can effectively shuttle away from each other while being spatially separated from recombination. An increase in open-circuit voltage and short-circuit current are observed in modified devices.

  20. Peculiarities of collisional excitation transfer with excited screened energy levels of atoms

    SciTech Connect

    Gerasimov, V. A.; Gerasimov, V. V.; Pavlinskiy, A. V.

    2007-09-15

    We report an experimental discovery of deviations from the known regularities in collisional excitation transfer processes for metal atoms. The collisional excitation transfer with excited screened energy levels of thulium and dysprosium atoms is studied. The selecting role of the screening 6s shell in collisional excitation transfer is shown.

  1. Self-energy shift of the energy levels of atomic hydrogen in photonic crystal medium

    NASA Astrophysics Data System (ADS)

    Gainutdinov, R. Kh; Khamadeev, M. A.; Steryakov, O. V.; Ziyatdinova, K. A.; Salakhov, M. Kh

    2016-05-01

    Corrections to the average kinetic energy of atomic electrons caused by the change in electron mass in the photonic crystal medium are investigated. Corresponding shift of energy levels of atoms placed in a photonic crystal is shown to be of order of the ordinary Lamb shift.

  2. Energy level alignment between C 60 and Al using ultraviolet photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Seo, J. H.; Kang, S. J.; Kim, C. Y.; Cho, S. W.; Yoo, K.-H.; Whang, C. N.

    2006-09-01

    The energy level alignment between C 60 and Al has been investigated by using ultraviolet photoelectron spectroscopy. To obtain the interfacial electronic structure between C 60 and Al, C 60 was deposited on a clean Al substrate in a stepwise manner. The valence-band spectra were measured immediately after each step of C 60 deposition without breaking the vacuum. The measured onset of the highest occupied molecular orbital energy level was located at 1.59 eV from the Fermi level of Al. The vacuum level was shifted 0.68 eV toward lower binding energy with additional C 60 layers. The observed vacuum level shift means that the interface dipole exists at the interface between C 60 and Al. The barrier height of electron injection from Al to C 60 is 0.11 eV, which is smaller value than that of hole injection.

  3. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

    DOE PAGES

    Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

    2014-10-21

    A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and themore » dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.« less

  4. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

    SciTech Connect

    Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

    2014-10-21

    A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1benergy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.

  5. Variational Calculations of Ro-Vibrational Energy Levels and Transition Intensities for Tetratomic Molecules

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.

  6. Delayed dopamine signaling of energy level builds appetitive long-term memory in Drosophila.

    PubMed

    Musso, Pierre-Yves; Tchenio, Paul; Preat, Thomas

    2015-02-24

    Sensory cues relevant to a food source, such as odors, can be associated with post-ingestion signals related either to food energetic value or toxicity. Despite numerous behavioral studies, a global understanding of the mechanisms underlying these long delay associations remains out of reach. Here, we demonstrate in Drosophila that the long-term association between an odor and a nutritious sugar depends on delayed post-ingestion signaling of energy level. We show at the neural circuit level that the activity of two pairs of dopaminergic neurons is necessary and sufficient to signal energy level to the olfactory memory center. Accordingly, we have identified in these dopaminergic neurons a delayed calcium trace that correlates with appetitive long-term memory formation. Altogether, these findings demonstrate that the Drosophila brain remembers food quality through a two-step mechanism that consists of the integration of olfactory and gustatory sensory information and then post-ingestion energetic value.

  7. Correlation, Breit and Quantum Electrodynamics effects on energy level and transition properties of W54+ ion

    NASA Astrophysics Data System (ADS)

    Ding, Xiaobin; Sun, Rui; Koike, Fumihiro; Kato, Daiji; Murakami, Izumi; Sakaue, Hiroyuki A.; Dong, Chenzhong

    2017-03-01

    The electron correlation effects and Breit interaction as well as Quantum Electro-Dynamics (QED) effects were expected to have important contribution to the energy level and transition properties of heavy highly charged ions. The ground states [Ne]3 s 23 p 63 d 2 and first excited states [Ne]3 s 23 p 53 d 3 of W54+ ion have been studied by using Multi-Configuration Dirac-Fock method with the implementation of Grasp2K package. A restricted active space method was employed to investigate the correlation contribution from different models. The Breit interaction and QED effects were taken into account in the relativistic configuration interaction calculation with the converged wavefunction. It is found that the correlation contribution from 3 s and 3 p orbital have important contribution to the energy level, transition wavelength and probability of the ground and the first excited state of W54+ ion.

  8. First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces

    NASA Astrophysics Data System (ADS)

    Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

    2014-10-01

    A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b1 energy level in water. The application to the specific cases of nonpolar (101 ¯0) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. These effects contribute up to 0.5 eV.

  9. A system for measuring thermal activation energy levels in silicon by thermally stimulated capacitance

    NASA Technical Reports Server (NTRS)

    Cockrum, R. H.

    1982-01-01

    One method being used to determine energy level(s) and electrical activity of impurities in silicon is described. The method is called capacitance transient spectroscopy (CTS). It can be classified into three basic categories: the thermally stimulated capacitance method, the voltage-stimulated capacitance method, and the light-stimulated capacitance method; the first two categories are discussed. From the total change in capacitance and the time constant of the capacitance response, emission rates, energy levels, and trap concentrations can be determined. A major advantage of using CTS is its ability to detect the presence of electrically active impurities that are invisible to other techniques, such as Zeeman effect atomic absorption, and the ability to detect more than one electrically active impurity in a sample. Examples of detection of majority and minority carrier traps from gold donor and acceptor centers in silicon using the capacitance transient spectrometer are given to illustrate the method and its sensitivity.

  10. Continuous or discrete: Tuning the energy level alignment of organic layers with alkali dopants

    NASA Astrophysics Data System (ADS)

    Ules, Thomas; Lüftner, Daniel; Reinisch, Eva Maria; Koller, Georg; Puschnig, Peter; Ramsey, Michael G.

    2016-11-01

    This paper investigates the effects of cesium (Cs) deposited on pentacene (5A) and sexiphenyl (6P) monolayers on the Ag(110) substrate. The process of doping and the energy level alignment are studied quantitatively and contrasted. While ultimately for both molecules lowest unoccupied molecular orbital (LUMO) filling on charge transfer upon Cs dosing is observed, the doping processes are tellingly different. In the case of 5A, hybrid molecule-substrate states and doping states coexist at lowest Cs exposures, while for 6P doping states appear only after Cs has completely decoupled the monolayer from the substrate. With the support of density functional theory calculations, this different behavior is rationalized by the local character of electrostatic potential changes induced by dopants in relation to the spatial extent of the molecules. This also has severe effects on the energy level alignment, which for most dopant/molecule systems cannot be considered continuous but discrete.

  11. Magnetic field dependence of energy levels in biased bilayer graphene quantum dots

    NASA Astrophysics Data System (ADS)

    da Costa, D. R.; Zarenia, M.; Chaves, Andrey; Farias, G. A.; Peeters, F. M.

    2016-02-01

    Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry.

  12. Higher-order JWKB expressions for the energy levels and the wavefunction at the origin

    SciTech Connect

    Pasupathy, J.; Singh, V.

    1980-09-01

    An exact quantization condition is derived for the energy levels of a particle in a radial potential assumed finite at the origin. This is used to derive corrections to the semiclassical JWKB quantization condition. The normalization integral of the wavefunction is further related to the energy derivative of wavefunction at origin and use this expression to derive the corrections to the semiclassical JWKB expressions for the wavefunction at origin. An application to upsilon leptonic decay width is also given.

  13. Influence of lanthanide ion energy levels on luminescence of corresponding metalloporphyrins.

    PubMed

    Zhao, Huimin; Zang, Lixin; Guo, Chengshan

    2017-03-15

    Lanthanide (Ln) porphyrins exhibit diverse luminescence properties that have not been fully explained yet. A series of Ln ions (Ln ions = La(3+), Ce(3+), Pr(3+), Nd(3+), Sm(3+), Eu(3+), Gd(3+), Tb(3+), Dy(3+), Ho(3+), Er(3+), Tm(3+), Yb(3+), and Lu(3+)) were coordinated with hematoporphyrin monomethyl ether (HMME), and their luminescence properties and related differences were studied. Spectral analysis indicated that all Ln-HMMEs exhibit fluorescence emission. Gd- and Lu-HMMEs were the only lanthanide-HMMEs displaying strong molecular π-π room-temperature phosphorescence (RTP) with quantum yield ΦP > 10(-3). Tb(3+) can also induce RTP from HMME but ΦP of Tb-HMME is much smaller (ΦP ∼ 10(-4)). The observed luminescence property differences were analyzed in detail, focusing on the 4f energy levels of Ln ions. These levels mostly lie below the lowest singlet (S1) and triplet (T1) excited states of HMME, resulting in energy transfer from the T1 state in HMME to Ln ions and, therefore, in the absence of RTP from the corresponding metalloporphyrins. Gd(3+) and Lu(3+) are the only lanthanide ions not possessing such 4f energy levels, avoiding T1 quenching in Gd- and Lu-HMMEs. Although Tb(3+) has low-lying 4f energy levels, the corresponding transition from the ground state is partly forbidden, resulting in weak energy transfer from HMME to Tb(3+) that accounts for the low RTP quantum yield of the corresponding complex. Thus, our results indicate that the luminescence property differences of lanthanide porphyrins are due to the disparate energy levels of the Ln ions.

  14. Calculations of energy levels and lifetimes of low-lying states of barium and radium

    SciTech Connect

    Dzuba, V. A.; Ginges, J. S. M.

    2006-03-15

    We use the configuration-interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are needed for the planning of measurements of parity- and time-invariance-violating effects which are strongly enhanced in this atom. Calculations for barium are used to control the accuracy of the calculations.

  15. Energy Levels and Branching Ratios of Tm3+ in Ten Garnet Laser Materials

    DTIC Science & Technology

    1991-04-01

    Judd - Ofelt parameters for Tm 3 + in garnets............................................... 8 3. Energy levels of the 1H, and 3 F4 multiplets of Tm 3...electric dipole line strengths, Sed, are from et al [7] were used to calculate the Judd - Ofelt table 6 of that reference. The branching ratio for parameters...while f14 approximately equals the T--- experimental values, and the calculated Ql6 is ij T) ij(6) approximately five times too large. Judd - Ofelt T

  16. Quantum cosmological Friedman models with a Yang-Mills field and positive energy levels

    NASA Astrophysics Data System (ADS)

    Gerhardt, Claus

    2010-02-01

    We prove the existence of a spectral resolution of the Wheeler-DeWitt equation when the matter field is provided by a Yang-Mills field, with or without mass term, if the spatial geometry of the underlying spacetime is homothetic to {\\bb R}^{3} . The energy levels of the resulting quantum model, i.e. the eigenvalues of the corresponding self-adjoint Hamiltonian with a pure point spectrum, are strictly positive. This work has been supported by the DFG.

  17. Advanced Quantum Mechanical Calculation of Superheavy Ions: Energy Levels, Radiation and Finite Nuclear Size Effects

    SciTech Connect

    Glushkov, Alexander V.; Gurnitskaya, E.P.; Loboda, A.V.

    2005-10-26

    Advanced quantum approach to calculation of spectra for superheavy ions with an account of relativistic, correlation, nuclear, radiative effects is developed and based on the gauge invariant quantum electrodynamics (QED) perturbation theory (PT). The Lamb shift polarization part is calculated in the Ueling approximation, self-energy part is defined within a new non-PT procedure of Ivanov-Ivanova. Calculation results for energy levels, hyperfine structure parameters of some heavy elements ions are presented.

  18. Effect of a metallic gate on the energy levels of a shallow donor

    SciTech Connect

    Slachmuylders, A. F.; Partoens, B.; Peeters, F. M.; Magnus, W.

    2008-02-25

    We have investigated the effect of a metallic gate on the bound states of a shallow donor located near the gate. We calculate the energy spectrum as a function of the distance between the metallic gate and the donor and find an anticrossing behavior in the energy levels for certain distances. We show how a transverse electric field can tune the average position of the electron with respect to the metallic gate and the impurity.

  19. Resonant nature of intrinsic defect energy levels in PbTe revealed by infrared photoreflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Bingpo; Cai, Chunfeng; Jin, Shuqiang; Ye, Zhenyu; Wu, Huizhen; Qi, Zhen

    2014-07-01

    Step-scan Fourier-transform infrared photoreflectance and modulated photoluminescence spectroscopy were used to characterize the optical transitions of the epitaxial PbTe thin film grown by molecular beam epitaxy on BaF2 (111) substrate in the vicinity of energy gap of lead telluride at 77 K. It is found that the intrinsic defect energy levels in the electronic structure are of resonant nature. The Te-vacancy energy level is located above the conduction band minimum by 29.1 meV. Another defect (VX) energy level situated below valance band maximum by 18.1 meV is also revealed. Whether it is associated with the Pb vacancy is still not clear. It might also be related to the misfit dislocations stemming from the lattice mismatch between PbTe and BaF2 substrate. The experimental results support the theory prediction (N. J. Parada and G. W. Pratt, Jr., Phys. Rev. Lett. 22, 180 (1969), N. J. Parada, Phys. Rev. B 3, 2042 (1971)) and are consistent with the reported Hall experimental results (G. Bauer, H. Burkhard, H. Heinrich, and A. Lopez-Otero, J. Appl. Phys. 47, 1721 (1976)).

  20. Pronounced polarization-induced energy level shifts at boundaries of organic semiconductor nanostructures

    NASA Astrophysics Data System (ADS)

    Cochrane, K. A.; Schiffrin, A.; Roussy, T. S.; Capsoni, M.; Burke, S. A.

    2015-10-01

    Organic semiconductor devices rely on the movement of charge at and near interfaces, making an understanding of energy level alignment at these boundaries an essential element of optimizing materials for electronic and optoelectronic applications. Here we employ low temperature scanning tunneling microscopy and spectroscopy to investigate a model system: two-dimensional nanostructures of the prototypical organic semiconductor, PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) adsorbed on NaCl (2 ML)/Ag(111). Pixel-by-pixel scanning tunneling spectroscopy allows mapping of occupied and unoccupied electronic states across these nanoislands with sub-molecular spatial resolution, revealing strong electronic differences between molecules at the edges and those in the centre, with energy level shifts of up to 400 meV. We attribute this to the change in electrostatic environment at the boundaries of clusters, namely via polarization of neighbouring molecules. The observation of these strong shifts illustrates a crucial issue: interfacial energy level alignment can differ substantially from the bulk electronic structure in organic materials.

  1. Effect of acidity on the energy level of curcumin dye extracted from Curcuma longa L.

    NASA Astrophysics Data System (ADS)

    Agustia, Yuda Virgantara; Suyitno, Arifin, Zainal; Sutanto, Bayu

    2016-03-01

    The purpose of this research is to investigate the effect of acidity on the energy level of curcumin dye. The natural dye, curcumin, was synthesized from Curcuma longa L. using a simple extraction technique. The purification of curcumin dye was conducted in a column of chromatography and its characteristics were studied. Next, the purified curcumin dye was added by benzoic acids until various acidities of 3.0, 3.5, 4.0, 4.5, and 5.0. The absorbance spectra and the functionality groups found in the dyes were detected by ultraviolet-visible spectroscopy and Fourier-transform infrared spectroscopy, respectively. Meanwhile, the energy level of the dyes, EHOMO and ELUMO was measured by cyclic voltammetry. The best energy level of curcumin dye was achieved at pH 3.5 where Ered = -0.37V, ELUMO = -4.28 eV, Eox = 1.15V, EHOMO = -5.83 eV, and Eband gap = 1.55 eV. Therefore, the purified curcumin dye added by benzoic acid was promising for sensitizing the dye-sensitized solar cells.

  2. Pronounced polarization-induced energy level shifts at boundaries of organic semiconductor nanostructures

    PubMed Central

    Cochrane, K. A.; Schiffrin, A.; Roussy, T. S.; Capsoni, M.; Burke, S. A.

    2015-01-01

    Organic semiconductor devices rely on the movement of charge at and near interfaces, making an understanding of energy level alignment at these boundaries an essential element of optimizing materials for electronic and optoelectronic applications. Here we employ low temperature scanning tunneling microscopy and spectroscopy to investigate a model system: two-dimensional nanostructures of the prototypical organic semiconductor, PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) adsorbed on NaCl (2 ML)/Ag(111). Pixel-by-pixel scanning tunneling spectroscopy allows mapping of occupied and unoccupied electronic states across these nanoislands with sub-molecular spatial resolution, revealing strong electronic differences between molecules at the edges and those in the centre, with energy level shifts of up to 400 meV. We attribute this to the change in electrostatic environment at the boundaries of clusters, namely via polarization of neighbouring molecules. The observation of these strong shifts illustrates a crucial issue: interfacial energy level alignment can differ substantially from the bulk electronic structure in organic materials. PMID:26440933

  3. Variational calculation of highly excited rovibrational energy levels of H2O2.

    PubMed

    Polyansky, Oleg L; Kozin, Igor N; Ovsyannikov, Roman I; Małyszek, Paweł; Koput, Jacek; Tennyson, Jonathan; Yurchenko, Sergei N

    2013-08-15

    Results are presented for highly accurate ab initio variational calculation of the rotation-vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational nuclear-motion programs WARV4, which uses an exact kinetic energy operator, and TROVE, which uses a numerical expansion for the kinetic energy. The TROVE calculations are performed for levels with high values of rotational excitation, J up to 35. The purely ab initio calculations of the rovibrational energy levels reproduce the observed levels with a standard deviation of about 1 cm(-1), similar to that of the J = 0 calculation, because the discrepancy between theory and experiment for rotational energies within a given vibrational state is substantially determined by the error in the vibrational band origin. Minor adjustments are made to the ab initio equilibrium geometry and to the height of the torsional barrier. Using these and correcting the band origins using the error in J = 0 states lowers the standard deviation of the observed-calculated energies to only 0.002 cm(-1) for levels up to J = 10 and 0.02 cm(-1) for all experimentally known energy levels, which extend up to J = 35.

  4. Energy Level Alignment at Aqueous GaN and ZnO Interfaces

    NASA Astrophysics Data System (ADS)

    Hybertsen, Mark S.; Kharche, Neerav; Muckerman, James T.

    2014-03-01

    Electronic energy level alignment at semiconductor-electrolyte interfaces is fundamental to electrochemical activity. Motivated in particular by the search for new materials that can be more efficient for photocatalysis, we develop a first principles method to calculate this alignment at aqueous interfaces and demonstrate it for the specific case of non-polar GaN and ZnO interfaces with water. In the first step, density functional theory (DFT) based molecular dynamics is used to sample the physical interface structure and to evaluate the electrostatic potential step at the interface. In the second step, the GW approach is used to evaluate the reference electronic energy level separately in the bulk semiconductor (valence band edge energy) and in bulk water (the 1b1 energy level), relative to the internal electrostatic energy reference. Use of the GW approach naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. With this predicted interface alignment, specific redox levels in water, with potentials known relative to the 1b1 level, can then be compared to the semiconductor band edge positions. Our results will be discussed in the context of experiments in which photoexcited GaN and ZnO drive the hydrogen evolution reaction. Research carried out at Brookhaven National Laboratory under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy.

  5. The program LOPT for least-squares optimization of energy levels

    NASA Astrophysics Data System (ADS)

    Kramida, A. E.

    2011-02-01

    The article describes a program that solves the least-squares optimization problem for finding the energy levels of a quantum-mechanical system based on a set of measured energy separations or wavelengths of transitions between those energy levels, as well as determining the Ritz wavelengths of transitions and their uncertainties. The energy levels are determined by solving the matrix equation of the problem, and the uncertainties of the Ritz wavenumbers are determined from the covariance matrix of the problem. Program summaryProgram title: LOPT Catalogue identifier: AEHM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 19 254 No. of bytes in distributed program, including test data, etc.: 427 839 Distribution format: tar.gz Programming language: Perl v.5 Computer: PC, Mac, Unix workstations Operating system: MS Windows (XP, Vista, 7), Mac OS X, Linux, Unix (AIX) RAM: 3 Mwords or more Word size: 32 or 64 Classification: 2.2 Nature of problem: The least-squares energy-level optimization problem, i.e., finding a set of energy level values that best fits the given set of transition intervals. Solution method: The solution of the least-squares problem is found by solving the corresponding linear matrix equation, where the matrix is constructed using a new method with variable substitution. Restrictions: A practical limitation on the size of the problem N is imposed by the execution time, which scales as N and depends on the computer. Unusual features: Properly rounds the resulting data and formats the output in a format suitable for viewing with spreadsheet editing software. Estimates numerical errors resulting from the limited machine precision. Running time: 1 s for N=100, or 60 s for N=400 on a typical PC.

  6. Calculation of energy levels, {ital E}1 transition amplitudes, and parity violation in francium

    SciTech Connect

    Dzuba, V.A.; Flambaum, V.V.; Sushkov, O.P.

    1995-05-01

    Many-body perturbation theory in the screened Coulomb interaction was used to calculate energy levels, {ital E}1 trransition amplitudes, and the parity-nonconserving (PNC) {ital E}1 amplitude of the 7{ital s}-8{ital s} transition in francium. The method takes into account the core-polarization effect, the second-order correlations, and the three dominating sequences of higher-order correlation diagrams: screening of the electron-electron interaction, particle-hole interaction, and the iterations of the self-energy operator. The result for the PNC amplitude for {sup 223}Fr is {ital E}1(7{ital s}-8{ital s})=(1.59{plus_minus}{similar_to}1%){times}10{sup {minus}10}{ital iea}{sub {ital B}}({minus}{ital Q}{sub {ital W}}/{ital N}), where {ital Q}{sub {ital W}} is the weak charge of the nucleus, {ital N}=136 is the number of neutrons, {ital e}={vert_bar}{ital e}{vert_bar} is the elementary charge, and {ital a}{sub {ital B}} is the Bohr radius. Our prediction for the position of the 8{ital s} energy level of Fr, which has not been measured yet, is 13 110 cm{sup {minus}1} below the limit of the continuous spectrum. The accuracy of the calculations was controlled by comparison with available experimental data and analogous calculations for cesium. It is estimated to be {similar_to}0.1% for the energy levels and {similar_to}1% for the transition amplitudes.

  7. Experimental Energy Levels of HD18O and D_218O

    NASA Astrophysics Data System (ADS)

    Mikhailenko, S. N.; Naumenko, O. V.; Tashkun, S. A.; Liu, A.-W.; Hu, S.-M.

    2010-06-01

    Extended sets of experimental energy levels of HD18O and D_218O have been obtained as the result of the analysis of recent high-resolution spectra and previously reported data. Spectra of the enriched by deuterium and oxygen-18 water samples were recorded with a Bruker IFS 120HR spectrometer at room temperature in the 1000 - 9200 cm-1 range a,b for this purpose. The RITZ code h was used for analysis of the rotation-vibration transitions and the energy levels determination. New energy levels as well as comparison with previous experimental and theoretical studies will be presented. This work was supported by Grant nos. 06-03-39014 and 10-05-91176 of RFBR (Russia) and by Grant nos. 20903085 and 10574124 of NSFC (China). Work of SNM and SAT was also partly supported by CRDF (USA) Grant RUG1-2954-TO-09 and by RFBR. Grant 09-05-92508. A.-W. Liu et al., J. Mol. Spectrosc. 237, 149-162 (2006). H.-Y. Ni et al., Mol. Phys. 106, 1793-1801 (2008). J. Bellet et al., J. Mol. Spectrosc. 47, 388-402 (1973). J.W.C. Johns, J. Opt. Soc. Am. B2, 1340-1354 (1985). R.A. Toth, J. Mol. Spectrosc. 162, 41-54 (1993). W.F. Wang et al., J. Mol. Spectrosc. 176, 226-228 (1996). R.A. Toth, J. Mol. Structure, 742, 49-68 (2005). S.N. Mikhailenko et al., JQSRT, 110, 597-608 (2009). A. Liu et al., JQSRT, 110, 1781-1800 (2009). O.V. Naumenko et al., JQSRT, 111, 36-44 (2010).

  8. Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex.

    PubMed

    Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe; Dubernet, Marie-Lise; Marinakis, Sarantos

    2012-12-21

    Owing to its large dipole, astrophysicists use carbon monosulfide (CS) as a tracer of molecular gas in the interstellar medium, often in regions where H(2) is the most abundant collider. Predictions of the rovibrational energy levels of the weakly bound complex CS-H(2) (not yet observed) and also of rate coefficients for rotational transitions of CS in collision with H(2) should help to interpret the observed spectra. This paper deals with the first goal, i.e., the calculation of the rovibrational energy levels. A new four-dimensional intermolecular potential energy surface for the H(2)-CS complex is presented. Ab initio potential energy calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and midbond functions. The potential energy surface was obtained by an analytic fit of the ab initio data. The equilibrium structure of the H(2)-CS complex is found to be linear with the carbon pointing toward H(2) at the intermolecular separation of 8.6 a(o). The corresponding well depth is -173 cm(-1). The potential was used to calculate the rovibrational energy levels of the para-H(2)-CS and ortho-H(2)-CS complexes. The present work provides the first theoretical predictions of these levels. The calculated dissociation energies are found to be 35.9 cm(-1) and 49.9 cm(-1), respectively, for the para and ortho complexes. The second virial coefficient for the H(2)-CS pair has also been calculated for a large range of temperature. These results could be used to assign future experimental spectra and to check the accuracy of the potential energy surface.

  9. Effects of Dietary Energy Levels on the Physiological Parameters and Reproductive Performance of Gestating Gilts

    PubMed Central

    Jin, S. S.; Jung, S. W.; Jang, J. C.; Chung, W. L.; Jeong, J. H.; Kim, Y. Y.

    2016-01-01

    This experiment was conducted to investigate the effects of dietary energy levels on the physiological parameters and reproductive performance of gestating first parity sows. A total of 52 F1 gilts (Yorkshire×Landrace) were allocated to 4 dietary treatments using a completely randomized design. Each treatment contained diets with 3,100, 3,200, 3,300, or 3,400 kcal of metabolizable energy (ME)/kg, and the daily energy intake of the gestating gilts in each treatment were 6,200, 6,400, 6,600, and 6,800 kcal of ME, respectively. During gestation, the body weight (p = 0.04) and weight gain (p = 0.01) of gilts linearly increased with increasing dietary energy levels. Backfat thickness was not affected at d110 of gestation by dietary treatments, but increased linearly (p = 0.05) from breeding to d 110 of gestation. There were no significant differences on the litter size or litter birth weight. During lactation, the voluntary feed intake of sows tended to decrease when the dietary energy levels increased (p = 0.08). No difference was observed in backfat thickness of the sows within treatments; increasing energy levels linearly decreased the body weight of sows (p<0.05) at d 21 of lactation and body weight gain during lactation (p<0.01). No significant differences were observed in the chemical compositions of colostrum and milk. Therefore, these results indicated that high-energy diets influenced the bodyweight and backfat thickness of sows during gestation and lactation. NRC (2012) suggested that the energy requirement of the gestation gilt should be between 6,678 and 7,932 kcal of ME/d. Similarly, our results suggested that 3,100 kcal of ME/kg is not enough to maintain the reproductive performance for gilts during gestation with 2 kg feed daily. Gilts in the treatment 3,400 kcal of ME/kg have a higher weaning number of piglets, but bodyweight and backfat loss were higher than other treatments during lactation. But bodyweight and backfat loss were higher than other

  10. Energy levels and lifetimes of Nd IV, Pm IV, Sm IV, and Eu IV

    SciTech Connect

    Dzuba, V. A.; Safronova, U. I.; Johnson, W. R.

    2003-09-01

    To address the shortage of experimental data for electron spectra of triply ionized rare-earth elements we have calculated energy levels and lifetimes of 4f{sup n+1} and 4f{sup n}5d configurations of Nd IV (n=2), Pm IV (n=3), Sm IV (n=4), and Eu IV (n=5) using Hartree-Fock and configuration-interaction methods. To control the accuracy of our calculations we also performed similar calculations for Pr III, Nd III, and Sm III, for which experimental data are available. The results are important, in particular, for physics of magnetic garnets.

  11. Corrections to the energy levels of a spin-zero particle bound in a strong field

    SciTech Connect

    Lee, R. N.; Milstein, A. I.; Karshenboim, S. G.

    2006-01-15

    Formulas for the corrections to the energy levels and wave functions of a spin-zero particle bound in a strong field are derived. The general case of the sum of a Lorentz-scalar potential and zero component of a Lorentz-vector potential is considered. The forms of the corrections differ essentially from those for spin-(1/2) particles. As an example of application of our results, we evaluated the electric polarizability of a ground state of a spin-zero particle bound in a strong Coulomb field.

  12. Electrochemical considerations for determining absolute frontier orbital energy levels of conjugated polymers for solar cell applications.

    PubMed

    Cardona, Claudia M; Li, Wei; Kaifer, Angel E; Stockdale, David; Bazan, Guillermo C

    2011-05-24

    Narrow bandgap conjugated polymers in combination with fullerene acceptors are under intense investigation in the field of organic photovoltaics (OPVs). The open circuit voltage, and thereby the power conversion efficiency, of the devices is related to the offset of the frontier orbital energy levels of the donor and acceptor components, which are widely determined by cyclic voltammetry. Inconsistencies have appeared in the use of the ferrocenium/ferrocene (Fc + /Fc) redox couple, as well as the values used for the absolute potentials of standard electrodes, which can complicate the comparison of materials properties and determination of structure/property relationships.

  13. [Selective excitation spectra and energy level structure of Dy3+:ThO2 crystal].

    PubMed

    Yin, M; Krupa, J C

    2001-08-01

    Dy3+:ThO2 crystal was grown by the flux technique for the first time. The emission spectra, excitation spectra and fluorescence decay curves were measured and discussed. By using emission spectra obtained under selective dye laser excitation at 12 K, together with the crystal-field theory, the site symmetry of Dy3+ ions in ThO2 was determined as C3 nu and its energy level structure was tabulated. The lifetime of radiative level 4F9/2 was also determined as 0.40 ms.

  14. Energy-level statistics in the fine conformational resolution of RNA folding dynamics

    NASA Astrophysics Data System (ADS)

    Fernández, Ariel; Burastero, Teresita; Salthú, Rodolfo; Tablar, Ana

    1999-11-01

    This work is aimed at determining the energy-level statistics of the fine resolution of soft-mode dynamics warranting an adiabatically simplified structural relaxation of a folding biopolymer chain. The parameters defining the intrabasin structure relaxation are specified for RNA, so that each Watson-Crick base-pairing pattern may be treated as a quasiequilibrium ensemble of substates or torsional isomers within relevant folding time scales. The temperature-dependent threshold for energy dispersion associated with the fine structure of each superbasin is determined so as to warrant the adiabatic entrainment of the torsional dynamics.

  15. COMPREHENSIVE OBSERVATIONS OF THE ULTRAVIOLET SPECTRUM AND IMPROVED ENERGY LEVELS FOR SINGLY IONIZED CHROMIUM (Cr II)

    SciTech Connect

    Sansonetti, Craig J.; Nave, Gillian; Reader, Joseph; Kerber, Florian

    2012-10-15

    We report new observations of the spectrum of singly ionized chromium (Cr II) in the region 1142-3954 A. The spectra were recorded with the National Institute of Standards and Technology 10.7 m normal-incidence vacuum spectrograph and FT700 vacuum ultraviolet Fourier transform spectrometer. More than 3600 lines are classified as transitions among 283 even and 368 odd levels. The new spectral data are used to re-optimize the energy levels, reducing their uncertainties by a typical factor of 20.

  16. Comprehensive Observations of the Ultraviolet Spectrum and Improved Energy Levels for Singly Ionized Chromium (Cr II)

    NASA Astrophysics Data System (ADS)

    Sansonetti, Craig J.; Nave, Gillian; Reader, Joseph; Kerber, Florian

    2012-10-01

    We report new observations of the spectrum of singly ionized chromium (Cr II) in the region 1142-3954 Å. The spectra were recorded with the National Institute of Standards and Technology 10.7 m normal-incidence vacuum spectrograph and FT700 vacuum ultraviolet Fourier transform spectrometer. More than 3600 lines are classified as transitions among 283 even and 368 odd levels. The new spectral data are used to re-optimize the energy levels, reducing their uncertainties by a typical factor of 20.

  17. Electron Energy Levels in a Quantum Well within an In-Plane Magnetic Field

    DTIC Science & Technology

    1989-06-01

    papers in theory [6-91 as well as in experiment[10-12] which study the effect of in-plane magnetic fields on two-dimensional systems. Recently Klama(8... Field by0) O H. R. Lee, H. G. Oh, Thomas F. George and C. I. Um N S Prepared for Publication O in S Journal of Applied Physics Departments of Chemistry...Arlington, Virginia 22217 11. TITLE (Include Security Classification) Electron Energy Levels in a Quantum Well Within an In-Plane Magnetic Field 12

  18. Impact of Oxygen Vacancy on Energy-Level Alignment at MoOx/Organic Interfaces

    NASA Astrophysics Data System (ADS)

    Zhang, Zheng; Xiao, Yan; Wei, Huai-Xin; Ma, Guo-Fu; Duhm, Steffen; Li, Yan-Qing; Tang, Jian-Xin

    2013-09-01

    Oxygen vacancies in MoOx play an essential role in interface energetics for charge injection and transport in organic devices. The influence of oxygen vacancy on energy-level alignment at the interface between MoOx and organic hole-transport layers is studied via photoemission spectroscopy. The degree of oxygen vacancies in MoOx is controlled by thermal annealing, which results in the partial reduction of Mo cations and a decrease in their work function. The hole-injection barrier at MoOx/organic interfaces increases as a consequence of the increase in oxygen deficiency.

  19. IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O

    NASA Astrophysics Data System (ADS)

    Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Császár, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.; Dénes, Nóra; Fazliev, Alexander Z.; Furtenbacher, Tibor; Gordon, Iouli E.; Hu, Shui-Ming; Szidarovszky, Tamás; Vasilenko, Irina A.

    2014-07-01

    This paper is the fourth of a series of papers reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This paper presents energy level and transition data for the following doubly and triply substituted isotopologues of water: D216O, D217O, and D218O. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-14 016, 0-7969, and 0-9108 cm-1 for D216O, D217O, and D218O, respectively. For D216O, D217O, and D218O, 53 534, 600, and 12 167 lines are considered, respectively, from spectra recorded in absorption at room temperature and in emission at elevated temperatures. The number of validated energy levels is 12 269, 338, and 3351 for D216O, D217O, and D218O, respectively. The energy levels have been checked against the ones determined, with an average accuracy of about 0.03 cm-1, from variational rovibrational computations employing exact kinetic energy operators and an accurate potential energy surface. Furthermore, the rovibrational labels of the energy levels have been validated by an analysis of the computed wavefunctions using the rigid-rotor decomposition (RRD) scheme. The extensive list of MARVEL lines and levels obtained is deposited in the Supplementary Material of this paper, in a distributed information system applied to water, W@DIS, and on the official MARVEL website, where they can easily be retrieved.

  20. A new classification of the amino acid side chains based on doublet acceptor energy levels.

    PubMed Central

    Sneddon, S F; Morgan, R S; Brooks, C L

    1988-01-01

    We describe a new classification of the amino acid side chains based on the potential energy level at which each will accept an extra (doublet) electron. The doublet acceptor energy level, and the doublet acceptor orbital were calculated using semiempirical INDO/2-UHF molecular orbital theory. The results of these calculations show that the side chains fall into four groups. We have termed these groups repulsive, insulating, semiconducting, and attractive in accordance with where each lies on the relative energy scale. We use this classification to examine the role of residues between the donor and acceptor in modulating the rate and mechanism of electron transfer in proteins. With the calculated acceptor levels, we construct a potential barrier for those residues between the donor and acceptor. It is the area beneath this barrier that determines the decay of electronic coupling between donor and acceptor, and thus the transfer rate. We have used this schematic approach to characterize the four electron transfer pathways in myoglobin recently studied by Mayo et al. (Mayo, S.L., W.R. Ellis, R.J. Crutchley, and H.B. Gray. 1986. Science [Wash. DC]. 233:948-952). PMID:3342271

  1. Spectrum and energy levels of five-times ionized zirconium (Zr VI)

    NASA Astrophysics Data System (ADS)

    Reader, Joseph; Lindsay, Mark D.

    2016-02-01

    We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan et al (1985 Phys. Scr. 31 837) contained a significant number of incorrect energy levels. We have now classified ∼420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s24p5, 4s4p6, 4s24p44d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s24p45d are tentative. We determined Ritz-type wavelengths for ∼135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree–Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777 380 ± 300 cm‑1 (96.38 ± 0.04 eV).

  2. Spectra, energy levels, and energy transition of lanthanide complexes with cinnamic acid and its derivatives

    NASA Astrophysics Data System (ADS)

    Zhou, Kaining; Feng, Zhongshan; Shen, Jun; Wu, Bing; Luo, Xiaobing; Jiang, Sha; Li, Li; Zhou, Xianju

    2016-04-01

    High resolution spectra and luminescent lifetimes of 6 europium(III)-cinnamic acid complex {[Eu2L6(DMF)(H2O)]·nDMF·H2O}m (L = cinnamic acid I, 4-methyl-cinnamic acid II, 4-chloro-cinnamic acid III, 4-methoxy-cinnamic acid IV, 4-hydroxy-cinnamic acid V, 4-nitro-cinnamic acid VI; DMF = N, N-dimethylformamide, C3H7NO) were recorded from 8 K to room temperature. The energy levels of Eu3 + in these 6 complexes are obtained from the spectra analysis. It is found that the energy levels of the central Eu3 + ions are influenced by the nephelauxetic effect, while the triplet state of ligand is lowered by the p-π conjugation effect of the para-substituted functional groups. The best energy matching between the ligand triplet state and the central ion excited state is found in complex I. While the other complexes show poorer matching because the gap of 5D0 and triplet state contracts.

  3. Origin of the energy level alignment at organic/organic interfaces: The role of structural defects

    NASA Astrophysics Data System (ADS)

    Bussolotti, Fabio; Yang, Jinpeng; Hinderhofer, Alexander; Huang, Yuli; Chen, Wei; Kera, Satoshi; Wee, Andrew T. S.; Ueno, Nobuo

    2014-03-01

    In this paper, the electronic properties of as-deposited and N2-exposedCuPc/F16CuPc interface, a prototype system for organic photovoltaic applications, are investigated by using ultralow background, high-sensitivity photoemission spectroscopy. It is found that (i) N2 exposure significantly modifies the energy level alignment (ELA) at the interface between CuPc and F16CuPc layer and (ii) the direction of the N2-induced energy level shift of the CuPc depends on the position of the Fermi level (EF) in the CuPc highest occupied molecular orbital-lowest unoccupied molecular orbital gap of the as-deposited film. These observations are related to the changes in the density of gap states (DOGS) produced by structural imperfections in the molecular packing geometry, as introduced by the N2 penetration into the CuPc layer. This result demonstrates the key role of structure-induced DOGS in controlling the ELA at organic/organic interfaces.

  4. Energy levels, radiative rates, and lifetimes for transitions in W LVIII

    SciTech Connect

    Aggarwal, Kanti M. Keenan, Francis P.

    2014-11-15

    Energy levels and radiative rates are reported for transitions in Cl-like W LVIII. Configuration interaction (CI) has been included among 44 configurations (generating 4978 levels) over a wide energy range up to 363 Ryd, and the general-purpose relativistic atomic structure package (GRASP) adopted for the calculations. Since no other results of comparable complexity are available, calculations have also been performed with the flexible atomic code (FAC), which help in assessing the accuracy of our results. Energies are listed for the lowest 400 levels (with energies up to ∼98 Ryd), which mainly belong to the 3s{sup 2}3p{sup 5}, 3s3p{sup 6}, 3s{sup 2}3p{sup 4}3d, 3s{sup 2}3p{sup 3}3d{sup 2}, 3s3p{sup 4}3d{sup 2}, 3s{sup 2}3p{sup 2}3d{sup 3}, and 3p{sup 6}3d configurations, and radiative rates are provided for four types of transitions, i.e. E1, E2, M1, and M2. Our energy levels are assessed to be accurate to better than 0.5%, whereas radiative rates (and lifetimes) should be accurate to better than 20% for a majority of the strong transitions.

  5. THE SPECTRUM OF THORIUM FROM 250 nm TO 5500 nm: RITZ WAVELENGTHS AND OPTIMIZED ENERGY LEVELS

    SciTech Connect

    Redman, Stephen L.; Nave, Gillian; Sansonetti, Craig J.

    2014-03-01

    We have made precise observations of a thorium-argon hollow cathode lamp emission spectrum in the region between 350 nm and 1175 nm using a high-resolution Fourier transform spectrometer. Our measurements are combined with results from seven previously published thorium line lists to re-optimize the energy levels of neutral, singly, and doubly ionized thorium (Th I, Th II, and Th III). Using the optimized level values, we calculate accurate Ritz wavelengths for 19, 874 thorium lines between 250 nm and 5500 nm (40, 000 cm{sup –1} to 1800 cm{sup –1}). We have also found 102 new thorium energy levels. A systematic analysis of previous measurements in light of our new results allows us to identify and propose corrections for systematic errors in Palmer and Engleman and typographical errors and incorrect classifications in Kerber et al. We also found a large scatter with respect to the thorium line list of Lovis and Pepe. We anticipate that our Ritz wavelengths will lead to improved measurement accuracy for current and future spectrographs that make use of thorium-argon or thorium-neon lamps as calibration standards.

  6. The molecular potential energy surface and vibrational energy levels of methyl fluoride. Part II.

    PubMed

    Manson, Steven A; Law, Mark M; Atkinson, Ian A; Thomson, Grant A

    2006-06-28

    New analytical bending and stretching, ground electronic state, potential energy surfaces for CH(3)F are reported. The surfaces are expressed in bond-length, bond-angle internal coordinates. The four-dimensional stretching surface is an accurate, least squares fit to over 2000 symmetrically unique ab initio points calculated at the CCSD(T) level. Similarly, the five-dimensional bending surface is a fit to over 1200 symmetrically unique ab initio points. This is an important first stage towards a full nine-dimensional potential energy surface for the prototype CH(3)F molecule. Using these surfaces, highly excited stretching and (separately) bending vibrational energy levels of CH(3)F are calculated variationally using a finite basis representation method. The method uses the exact vibrational kinetic energy operator derived for XY(3)Z systems by Manson and Law (preceding paper, Part I, Phys. Chem. Chem. Phys., 2006, 8, DOI: 10.1039/b603106d). We use the full C(3v) symmetry and the computer codes are designed to use an arbitrary potential energy function. Ultimately, these results will be used to design a compact basis for fully coupled stretch-bend calculations of the vibrational energy levels of the CH(3)F system.

  7. Spectra, energy levels, and energy transition of lanthanide complexes with cinnamic acid and its derivatives.

    PubMed

    Zhou, Kaining; Feng, Zhongshan; Shen, Jun; Wu, Bing; Luo, Xiaobing; Jiang, Sha; Li, Li; Zhou, Xianju

    2016-04-05

    High resolution spectra and luminescent lifetimes of 6 europium(III)-cinnamic acid complex {[Eu2L6(DMF)(H2O)]·nDMF·H2O}m (L=cinnamic acid I, 4-methyl-cinnamic acid II, 4-chloro-cinnamic acid III, 4-methoxy-cinnamic acid IV, 4-hydroxy-cinnamic acid V, 4-nitro-cinnamic acid VI; DMF=N, N-dimethylformamide, C3H7NO) were recorded from 8 K to room temperature. The energy levels of Eu(3+) in these 6 complexes are obtained from the spectra analysis. It is found that the energy levels of the central Eu(3+) ions are influenced by the nephelauxetic effect, while the triplet state of ligand is lowered by the p-π conjugation effect of the para-substituted functional groups. The best energy matching between the ligand triplet state and the central ion excited state is found in complex I. While the other complexes show poorer matching because the gap of (5)D0 and triplet state contracts.

  8. Size-dependent energy levels of InSb quantum dots measured by scanning tunneling spectroscopy.

    PubMed

    Wang, Tuo; Vaxenburg, Roman; Liu, Wenyong; Rupich, Sara M; Lifshitz, Efrat; Efros, Alexander L; Talapin, Dmitri V; Sibener, S J

    2015-01-27

    The electronic structure of single InSb quantum dots (QDs) with diameters between 3 and 7 nm was investigated using atomic force microscopy (AFM) and scanning tunneling spectroscopy (STS). In this size regime, InSb QDs show strong quantum confinement effects which lead to discrete energy levels on both valence and conduction band states. Decrease of the QD size increases the measured band gap and the spacing between energy levels. Multiplets of equally spaced resonance peaks are observed in the tunneling spectra. There, multiplets originate from degeneracy lifting induced by QD charging. The tunneling spectra of InSb QDs are qualitatively different from those observed in the STS of other III-V materials, for example, InAs QDs, with similar band gap energy. Theoretical calculations suggest the electron tunneling occurs through the states connected with L-valley of InSb QDs rather than through states of the Γ-valley. This observation calls for better understanding of the role of indirect valleys in strongly quantum-confined III-V nanomaterials.

  9. The Spectrum of Thorium from 250 nm to 5500 nm: Ritz Wavelengths and Optimized Energy Levels

    NASA Astrophysics Data System (ADS)

    Redman, Stephen L.; Nave, Gillian; Sansonetti, Craig J.

    2014-03-01

    We have made precise observations of a thorium-argon hollow cathode lamp emission spectrum in the region between 350 nm and 1175 nm using a high-resolution Fourier transform spectrometer. Our measurements are combined with results from seven previously published thorium line lists to re-optimize the energy levels of neutral, singly, and doubly ionized thorium (Th I, Th II, and Th III). Using the optimized level values, we calculate accurate Ritz wavelengths for 19, 874 thorium lines between 250 nm and 5500 nm (40, 000 cm-1 to 1800 cm-1). We have also found 102 new thorium energy levels. A systematic analysis of previous measurements in light of our new results allows us to identify and propose corrections for systematic errors in Palmer & Engleman and typographical errors and incorrect classifications in Kerber et al. We also found a large scatter with respect to the thorium line list of Lovis & Pepe. We anticipate that our Ritz wavelengths will lead to improved measurement accuracy for current and future spectrographs that make use of thorium-argon or thorium-neon lamps as calibration standards.

  10. Seleno groups control the energy-level alignment between conjugated organic molecules and metals

    SciTech Connect

    Niederhausen, Jens; Heimel, Georg; Wilke, Andreas; Rabe, Jürgen P.; Duhm, Steffen; Bürker, Christoph; Schreiber, Frank; Xin, Qian; Vollmer, Antje; Kera, Satoshi; Ueno, Nobuo; Koch, Norbert

    2014-01-07

    The charge injection from metallic electrodes into hole transporting layers of organic devices often suffers from deviations from vacuum-level alignment at the interface. Even for weakly interacting cases, Pauli repulsion causes an interface dipole between the metal and conjugated organic molecules (COMs) (so called “push-back” or “cushion” effect), which leads notoriously to an increase of the hole injection barrier. On the other hand, for chalcogenol self assembled monolayers (SAMs) on metal surfaces, chemisorption via the formation of chalcogen-metal bonds is commonly observed. In these cases, the energy-level alignment is governed by chalcogen-derived interface states in the vicinity of the metal Fermi-level. In this work, we present X-ray and ultraviolet photoelectron spectroscopy data that demonstrate that the interfacial energy-level alignment mechanism found for chalcogenol SAMs also applies to seleno-functionalized COMs. This can be exploited to mitigate the push-back effect at metal contacts, notably also when COMs with low ionization energies are employed, permitting exceedingly low hole injection barriers, as shown here for the interfaces of tetraseleno-tetracene with Au(111), Ag(111), and Cu(111)

  11. Efficient light emission from inorganic and organic semiconductor hybrid structures by energy-level tuning.

    PubMed

    Schlesinger, R; Bianchi, F; Blumstengel, S; Christodoulou, C; Ovsyannikov, R; Kobin, B; Moudgil, K; Barlow, S; Hecht, S; Marder, S R; Henneberger, F; Koch, N

    2015-04-15

    The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach.

  12. Energy Levels and Co-evolution of Product Innovation in Supply Chain Clusters

    NASA Astrophysics Data System (ADS)

    Ji, Guojun

    In the last decade supply chain clusters phenomenon has emerged as a new approach in product innovation studies. This article makes three contributions to the approach by addressing some open issues. The first contribution is to explicitly incorporate the energy levels in the analysis. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. The second contribution is to suggest an analytical distinction between different evolution method, actors involved in them, and the institutions which guide actor's perceptions and activities. Thirdly, the article opens up the black box of institutions, making them an integral part of supply chain. The article provides a coherent conceptual multi-level perspective, using insights from sociology, institutional theory and innovation studies. The perspective is particularly useful to analyze long-term dynamics supply chain clusters phenomenon, shifts from one energy level to another and the co-evolution of product innovation.

  13. C sub 60 bonding and energy-level alignment on metal and semiconductor surfaces

    SciTech Connect

    Ohno, T.R.; Chen, Y.; Harvey, S.E.; Kroll, G.H.; Weaver, J.H. ); Haufler, R.E.; Smalley, R.E. )

    1991-12-15

    Electronic-structure studies of C{sub 60} condensed on metal surfaces show that the energy levels derived from the fullerene align with the substrate Fermi level, not the vacuum level. For thick layers grown on metals at 300 K, the binding energy of the C 1{ital s} main line was 284.7 eV and the center of the band derived from the highest occupied molecular orbital was 2.25 eV below the Fermi level. For monolayer amounts of C{sub 60} adsorbed on Au and Cr, however, the C 1{ital s} line was broadened asymmetrically and shifted to lower binding energy, the shakeup features were less distinct, and a band derived from the lowest unoccupied molecular orbital (LUMO) was shifted toward the Fermi level. These monolayer effects demonstrate partial occupancy of a LUMO-derived state, dipole formation, and changes in screening that are associated with LUMO occupancy. Results for C{sub 60} monolayers on {ital n}-type GaAs(110) show transfer of {le}0.02 electron per fullerene, as gauged by substrate band bending. For C{sub 60} on {ital p}-type GaAs, however, the bands remained flat because electron redistribution was not possible, and the C{sub 60}-derived energy levels were aligned to the substrate vacuum level.

  14. Energy level alignment at hybridized organic-metal interfaces from a GW projection approach

    NASA Astrophysics Data System (ADS)

    Chen, Yifeng; Tamblyn, Isaac; Quek, Su Ying

    Energy level alignments at organic-metal interfaces are of profound importance in numerous (opto)electronic applications. Standard density functional theory (DFT) calculations generally give incorrect energy level alignments and missing long-range polarization effects. Previous efforts to address this problem using the many-electron GW method have focused on physisorbed systems where hybridization effects are insignificant. Here, we use state-of-the-art GW methods to predict the level alignment at the amine-Au interface, where molecular levels do hybridize with metallic states. This non-trivial hybridization implies that DFT result is a poor approximation to the quasiparticle states. However, we find that the self-energy operator is approximately diagonal in the molecular basis, allowing us to use a projection approach to predict the level alignments. Our results indicate that the metallic substrate reduces the HOMO-LUMO gap by 3.5 4.0 eV, depending on the molecular coverage/presence of Au adatoms. Our GW results are further compared with those of a simple image charge model that describes the level alignment in physisorbed systems. Syq and YC acknowledge Grant NRF-NRFF2013-07 and the medium-sized centre program from the National Research Foundation, Singapore.

  15. Organic molecules on metal and oxide semiconductor substrates: Adsorption behavior and electronic energy level alignment

    NASA Astrophysics Data System (ADS)

    Ruggieri, Charles M.

    Modern devices such as organic light emitting diodes use organic/oxide and organic/metal interfaces for crucial processes such as charge injection and charge transfer. Understanding fundamental physical processes occurring at these interfaces is essential to improving device performance. The ultimate goal of studying such interfaces is to form a predictive model of interfacial interactions, which has not yet been established. To this end, this thesis focuses on obtaining a better understanding of fundamental physical interactions governing molecular self-assembly and electronic energy level alignment at organic/metal and organic/oxide interfaces. This is accomplished by investigating both the molecular adsorption geometry using scanning tunneling microscopy, as well as the electronic structure at the interface using direct and inverse photoemission spectroscopy, and analyzing the results in the context of first principles electronic structure calculations. First, we study the adsorption geometry of zinc tetraphenylporphyrin (ZnTPP) molecules on three noble metal surfaces: Au(111), Ag(111), and Ag(100). These surfaces were chosen to systematically compare the molecular self-assembly and adsorption behavior on two metals of the same surface symmetry and two surface symmetries of one metal. From this investigation, we improve the understanding of self-assembly at organic/metal interfaces and the relative strengths of competing intermolecular and molecule-substrate interactions that influence molecular adsorption geometry. We then investigate the electronic structure of the ZnTPP/Au(111), Ag(111), and Ag(100) interfaces as examples of weakly-interacting systems. We compare these cases to ZnTPP on TiO2(110), a wide-bandgap oxide semiconductor, and explain the intermolecular and molecule-substrate interactions that determine the electronic energy level alignment at the interface. Finally we study tetracyanoquinodimethane (TCNQ), a strong electron acceptor, on TiO2

  16. Distribution of the energy levels of individual interface traps and a fundamental refinement in charge pumping theory

    NASA Astrophysics Data System (ADS)

    Tsuchiya, Toshiaki; Lenahan, Patrick M.

    2017-03-01

    We carried out a unique and systematic characterization of single amphoteric Si/SiO2 interface traps using the charge pumping (CP) method. As a result, we obtained the distribution of the energy levels of these traps for the first time. The distribution is reasonably similar to that of the P b0 density of states reported previously. By considering the essential nature of these traps (i.e., those with two energy levels), factors depending on the energy levels, and the Coulomb interactions between traps, we fundamentally corrected the conventional CP theory.

  17. Energy levels and radiative rates for Cr-like Cu VI and Zn VII

    NASA Astrophysics Data System (ADS)

    Aggarwal, K. M.; Bogdanovich, P.; Keenan, F. P.; Kisielius, R.

    2016-09-01

    Energy levels and radiative rates (A-values) for transitions in Cr-like Cu VI and Zn VII are reported. These data are determined in the quasi-relativistic approach (QR), by employing a very large configuration interaction (CI) expansion which is highly important for these ions. No radiative rates are available in the literature to compare with our results, but our calculated energies are in close agreement with those compiled by NIST and other available theoretical data, for a majority of the levels. The A-values (and resultant lifetimes) are listed for all significantly contributing E1, E2 and M1 radiative transitions among the energetically lowest 322 levels of each ion.

  18. Energy Level Effects on Deformation Mechanism in Micro-scale Laser Peen Forming

    SciTech Connect

    Wang,Y.; Fan, Y.; Vukelic, S.; Yao, Y.

    2007-01-01

    Laser micro-scale peen forming attracts more and more attention recently as one of laser processing technology because it not only imparts desirable residual stress into target to improve the fatigue life of the material but also precisely deforms the target. In the present study, energy level effects on deformation mechanism in laser micro-scale peen forming was investigated by both numerical and experimental methods. Deformation curvatures and residual stress distributions of both sides, characterized by x-ray microdiffraction, were compared with the results obtained from FEM simulation. Forming mechanism of convex and concave phenomena was explained in terms of the resulting pressure, compressive stress distribution, and plastic strain. Difference of residual stress distribution patterns was also studied from the point of view of forming mechanism.

  19. Wave energy level and geographic setting correlate with Florida beach water quality.

    PubMed

    Feng, Zhixuan; Reniers, Ad; Haus, Brian K; Solo-Gabriele, Helena M; Kelly, Elizabeth A

    2016-03-15

    Many recreational beaches suffer from elevated levels of microorganisms, resulting in beach advisories and closures due to lack of compliance with Environmental Protection Agency guidelines. We conducted the first statewide beach water quality assessment by analyzing decadal records of fecal indicator bacteria (enterococci and fecal coliform) levels at 262 Florida beaches. The objectives were to depict synoptic patterns of beach water quality exceedance along the entire Florida shoreline and to evaluate their relationships with wave condition and geographic location. Percent exceedances based on enterococci and fecal coliform were negatively correlated with both long-term mean wave energy and beach slope. Also, Gulf of Mexico beaches exceeded the thresholds significantly more than Atlantic Ocean ones, perhaps partially due to the lower wave energy. A possible linkage between wave energy level and water quality is beach sand, a pervasive nonpoint source that tends to harbor more bacteria in the low-wave-energy environment.

  20. Energy levels of neutral and singly ionized berkelium, /sup 249/Bk I and II

    SciTech Connect

    Worden, E.F.; Conway, J.G.; Blaise, J.

    1987-09-01

    Energy-level analyses of the observed emission spectrum of berkelium have yielded 179 odd and 186 even levels of neutral berkelium Bk I, and 42 odd and 117 even levels of singly ionized berkelium Bk II. The levels are tabulated with the J value, the g value, the configuration and hyperfine constants A and B, and the width given for many of the levels. The ground states of Bk I and Bk II are (Rn)5f/sup 9/7s/sup 2/ /sup 6/H/sup 0//sub 15/2/ and (Rn)5f/sup 9/7s /sup 7/H/sup 0//sub 8/, respectively. A table lists the lowest level of each identified electronic configuration of Bk I and Bk II.

  1. Calculation of energy levels and transition amplitudes for barium and radium.

    SciTech Connect

    Dzuba, V. A.; Flambaum, V. V.; Physics; Univ. of New South Wales

    2007-01-01

    The radium atom is a promising system for studying parity and time invariance violating weak interactions. However, available experimental spectroscopic data for radium are insufficient for designing an optimal experimental setup. We calculate the energy levels and transition amplitudes for radium states of significant interest. Forty states corresponding to all possible configurations consisting of the 7s, 7p and 6d single-electron states as well as the states of the 7s8s, 7s8p and 7s7d configurations have been calculated. The energies of ten of these states corresponding to the 6d{sup 2}, 7s8s, 7p{sup 2} and 6d7p configurations are not known from experiment. Calculations for barium are used to control the accuracy.

  2. Accuracy of analytic energy level formulas applied to hadronic spectroscopy of heavy mesons

    NASA Technical Reports Server (NTRS)

    Badavi, Forooz F.; Norbury, John W.; Wilson, John W.; Townsend, Lawrence W.

    1988-01-01

    Linear and harmonic potential models are used in the nonrelativistic Schroedinger equation to obtain article mass spectra for mesons as bound states of quarks. The main emphasis is on the linear potential where exact solutions of the S-state eigenvalues and eigenfunctions and the asymptotic solution for the higher order partial wave are obtained. A study of the accuracy of two analytical energy level formulas as applied to heavy mesons is also included. Cornwall's formula is found to be particularly accurate and useful as a predictor of heavy quarkonium states. Exact solution for all partial waves of eigenvalues and eigenfunctions for a harmonic potential is also obtained and compared with the calculated discrete spectra of the linear potential. Detailed derivations of the eigenvalues and eigenfunctions of the linear and harmonic potentials are presented in appendixes.

  3. Lamb shift of non-degenerate energy level systems placed between two infinite parallel conducting plates

    NASA Astrophysics Data System (ADS)

    Billaud, B.; Truong, T.-T.

    2013-01-01

    In this paper, the Lamb shift in systems with non-degenerate energy levels, put in the electromagnetic environment provided by two infinite parallel conducting plates, is analyzed. An explicit formula giving the relative Lamb shift (as compared to the standard one in a vacuum) is derived for spherical semiconductor quantum dots (QDs), via a careful mathematical treatment of divergences in the calculations using the theory of distributions. This result settles a controversy between two different formulas existing in the current literature. Its sensitive dependence on the plates separation may be viewed as an indirect manifestation of the Lamb shift and may be used for the fine tuning of the QD non-degenerate energy spectrum in some experimental contexts.

  4. Energy levels of Th+ between 7.3 and 8.3 eV

    NASA Astrophysics Data System (ADS)

    Herrera-Sancho, O. A.; Nemitz, N.; Okhapkin, M. V.; Peik, E.

    2013-07-01

    Using resonant two-step laser excitation of trapped 232Th+ ions, we observe 43 previously unknown energy levels within the energy range from 7.3 to 8.3 eV. The high density of states promises a strongly enhanced electronic bridge excitation of the 229mTh nuclear state that is expected in this energy range. From the observation of resonantly enhanced three-photon ionization of Th+, the second ionization potential of thorium can be inferred to lie within the range between 11.9 and 12.3 eV. Pulsed laser radiation in a wide wavelength range from 237 to 289 nm is found to provide efficient photodissociation of molecular ions that are formed in reactions of Th+ with impurities in the buffer gas, leading to a significantly increased storage time for Th+ in the ion trap.

  5. A comparison of fatigue and energy levels at 6 weeks and 14 to 19 months postpartum.

    PubMed

    Troy, N W

    1999-05-01

    It has been assumed that women recover from pregnancy and childbirth within 6 weeks. Recent research shows that women's fatigue levels are the same, or higher, at 6 weeks postpartum as at the time of delivery. This study determined the differences in primiparous women's fatigue and energy levels at 6 weeks and 14 to 19 months postpartum. Determinations of how some contributing factors and outcomes of postpartum fatigue relate to each other and to fatigue and energy at 14 to 19 months postpartum were also made. Analyses revealed that women are more fatigued and less energetic at 14 to 19 months than they were at 6 weeks postpartum. Quality of sleep did not correlate with fatigue or energy. At 14 to 19 months postpartum return to full functional status is almost complete, with household and infant care responsibilities being most complete. The women were experiencing mild life crises of various sorts, were somewhat depressed, and were gratified in the mothering role.

  6. Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide.

    PubMed

    Koput, Jacek

    2017-05-05

    An accurate potential energy surface of sulfur dioxide, SO2 , in its ground electronic state X∼ 1A1 has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. The results obtained with the conventional and explicitly correlated coupled-cluster methods are compared. The role of the core-electron correlation, higher-order valence-electron correlation, scalar relativistic, and adiabatic effects in determining the structure and dynamics of the SO2 molecule is discussed. The vibration-rotation energy levels of the (32) SO2 and (34) SO2 isotopologues were predicted using a variational approach. It was shown that the inclusion of the aforementioned effects was mandatory to attain the "spectroscopic" accuracy. © 2017 Wiley Periodicals, Inc.

  7. Ab initio potential energy surface and vibration-rotation energy levels of beryllium monohydroxide.

    PubMed

    Koput, Jacek

    2017-01-05

    The accurate potential energy surface of beryllium monohydroxide, BeOH, in its ground electronic state X 2A' has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The higher-order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The BeOH molecule was confirmed to be bent at equilibrium, with the BeOH angle of 141.2° and the barrier to linearity of 129 cm(-1) . The vibration-rotation energy levels of the BeOH and BeOD isotopologues were predicted using a variational approach and compared with recent experimental data. The results can be useful in a further analysis of high-resolution vibration-rotation spectra of these interesting species. © 2016 Wiley Periodicals, Inc.

  8. Energy levels and radiative transition rates for Ge XXXI, As XXXII, and Se XXXIII

    SciTech Connect

    Aggarwal, Sunny Singh, J.; Jha, A.K.S.; Mohan, Man

    2014-07-15

    Fine-structure energies of the 67 levels belonging to the 1s{sup 2}, 1s 2l, 1s3l, 1s4l, 1s5l, and 1s6l configurations of Ge XXXI, As XXXII, and Se XXXIII have been calculated using the General-Purpose Relativistic Atomic Structure Package. In addition, radiative rates, oscillator strengths, transition wavelengths, and line strengths have been calculated for all electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions among these levels. Lifetimes are also presented for all excited levels of these three ions. We have compared our results with the results available in the literature and the accuracy of the data is assessed. We predict new energy levels, oscillator strengths, and transition probabilities where no other theoretical or experimental results are available, which will form the basis for future experimental work.

  9. S-matrix Calculations of Energy Levels of the Lithium Isoelectronic Sequence

    SciTech Connect

    sapirstein, J; Cheng, K T

    2010-11-02

    A QED approach to the calculation of the spectra of the lithium isoelectronic sequence is implemented. A modified Furry representation based on the Kohn-Sham potential is used to evaluate all one- and two-photon diagrams with the exception of the two-loop Lamb shift. Three-photon diagrams are estimated with Hamiltonian methods. After incorporating recent calculations of the two-loop Lamb shift and recoil corrections a comprehensive tabulation of the 2s, 2p{sub 1/2} and 2p{sub 3/2} energy levels as well as the 2s - 2p{sub 1/2} and 2s - 2p{sub 3/2} transition energies for Z = 10 - 100 is presented.

  10. Energy level alignment at the methylammonium lead iodide/copper phthalocyanine interface

    SciTech Connect

    Chen, Shi; Goh, Teck Wee; Sum, Tze Chien E-mail: Tzechien@ntu.edu.sg; Sabba, Dharani; Chua, Julianto; Mathews, Nripan; Huan, Cheng Hon Alfred E-mail: Tzechien@ntu.edu.sg

    2014-08-01

    The energy level alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/copper phthalocyanine (CuPc) interface is investigated by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). XPS reveal a 0.3 eV downward band bending in the CuPc film. UPS validate this finding and further reveal negligible interfacial dipole formation – verifying the viability of vacuum level alignment. The highest occupied molecular orbital of CuPc is found to be closer to the Fermi level than the valance band maximum of CH{sub 3}NH{sub 3}PbI{sub 3}, facilitating hole transfer from CH{sub 3}NH{sub 3}PbI{sub 3} to CuPc. However, subsequent hole extraction from CuPc may be impeded by the downward band bending in the CuPc layer.

  11. Cascade splitting of two atomic energy levels due to multiphoton absorption

    NASA Astrophysics Data System (ADS)

    Ruan, Ya-Ping; Jia, Feng-Dong; Sun, Zhen; Lv, Shuang-Fei; Qing, Bo; Huang, Wei; Xue, Ping; Xu, Xiang-Yuan; Dai, Xing-Can; Zhong, Zhi-Ping

    2014-09-01

    We have theoretically and experimentally studied the spectroscopic properties of dressed levels in a strong monochromatic field, and propose a model of cascade splitting of two atomic energy levels. In this model two related dressed levels can be split into four levels, and transitions connecting four new levels will constitute spectroscopic structures. Two types of proof-in-principle experiments are performed to verify the model. One experiment measures the probe absorption spectra of a degenerate two-level atomic system with two strong monochromatic coupling fields. The system consists of 52S1/2,F=2 and 52P3/2,F'=3 states of Rb87 atoms in a magneto-optical trap (MOT) as well as the cooling beams and an additional coupling field. New spectral features are observed and proven to be due to the transitions of new levels generated by splitting of the dressed levels. The other experiment measures the pump-probe spectra in a degenerate two-level atomic system with one strong monochromatic coupling field. The system consists of 52S1/2,F=2 and 52P3/2,F'=3 states of the Rb87 atom in a magneto-optical trap and one coupling field. We have observed spectral features that obviously differ from the prediction that comes from the two-level dressed-atom approach. They cannot be explained by existing theories. The model of cascade splitting of two atomic energy levels is employed to explain the observations in these two types of experiments.

  12. Energy levels and transition rates for the boron isoelectronic sequence: Si X, Ti XVIII - Cu XXV

    NASA Astrophysics Data System (ADS)

    Jönsson, P.; Ekman, J.; Gustafsson, S.; Hartman, H.; Karlsson, L. B.; du Rietz, R.; Gaigalas, G.; Godefroid, M. R.; Froese Fischer, C.

    2013-11-01

    Relativistic configuration interaction (RCI) calculations are performed for 291 states belonging to the configurations 1s22s22p, 1s22s2p2, 1s22p3, 1s22s23l, 1s22s2p3l, 1s22p23l, 1s22s24l', 1s22s2p4l', and 1s22p24l' (l = 0,1,2 and l' = 0,1,2,3) in boron-like ions Si X and Ti XVIII to Cu XXV. Electron correlation effects are represented in the wave functions by large configuration state function (CSF) expansions. States are transformed from jj-coupling to LS-coupling, and the LS-percentage compositions are used for labeling the levels. Radiative electric dipole transition rates are given for all ions, leading to massive data sets. Calculated energy levels are compared with other theoretical predictions and crosschecked against the Chianti database, NIST recommended values, and other observations. The accuracy of the calculations are high enough to facilitate the identification of observed spectral lines. Research supported in part by the Swedish Research council and the Swedish Institute. Part of this work was supported by the Communauté française of Belgium, the Belgian National Fund for Scientific Research (FRFC/IISN Convention) and by the IUAP-Belgian State Science Policy (BriX network P7/12).Tables of energy levels and transition rates (Tables 3-19) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/559/A100

  13. Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

    PubMed Central

    2015-01-01

    A key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors. PMID:25741626

  14. Spectrum and energy levels of quadruply-ionized molybdenum (Mo V)

    NASA Astrophysics Data System (ADS)

    Reader, Joseph; Tauheed, Ahmad

    2015-07-01

    The spectrum of quadruply-ionized molybdenum Mo V was observed from 200 to 4700 Å with sliding spark discharges on 10.7 m normal- and grazing-incidence spectrographs. The existing analyses of this spectrum (Tauheed et al 1985 Phys. Scr. 31 369; Cabeza et al 1986 Phys. Scr. 34 223) were extended to include the 5s2, 5p2, 5s5d, 5s6s, 4d5f, and 4d5g configurations as well as the missing 3H6 level of 4d4f and about 75 levels of the core-excited configuration 4p54d3. The values of the 4d5d 1S0, 5s5p 1P1, and 4d6p 3P0 levels were revised. There are now about 900 lines classified as transitions between 66 even parity and 191 odd parity energy levels. Of these, about 600 lines and 130 levels are new. From the optimized energy level values, Ritz-type wavelengths were determined for about 380 lines, with uncertainties varying from 0.0003 to 0.002 Å. The observed configurations were theoretically interpreted by means of Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels. The fitted parameters were used to calculate oscillator strengths for all classified lines. A few unclassified lines and undesignated levels are also given. An improved value for the ionization energy was obtained by combining the observed energy of the 4d5g configuration with an ab initio calculation of its term value. The adopted value is 438 900 ± 150 cm-1 (54.417 ± 0.019 eV).

  15. Energy levels and transition rates for helium-like ions with Z = 10-36

    NASA Astrophysics Data System (ADS)

    Si, R.; Guo, X. L.; Wang, K.; Li, S.; Yan, J.; Chen, C. Y.; Brage, T.; Zou, Y. M.

    2016-08-01

    Aims: Helium-like ions provide an important X-ray spectral diagnostics in astrophysical and high-temperature fusion plasmas. An interpretation of the observed spectra provides information on temperature, density, and chemical compositions of the plasma. Such an analysis requires information for a wide range of atomic parameters, including energy levels and transition rates. Our aim is to provide a set of accurate energy levels and transition rates for helium-like ions with Z = 10-36. Methods: The second-order many-body perturbation theory (MBPT) was adopted in this paper. To support our MBPT results, we performed an independent calculation using the multiconfiguration Dirac-Hartree-Fock (MCDHF) method. Results: We provide accurate energies for the lowest singly excited 70 levels among 1snl(n ≤ 6,l ≤ (n-1)) configurations and the lowest doubly excited 250 levels arising from the K-vacancy 2ln'l'(n' ≤ 6,l' ≤ (n'-1)) configurations of helium-like ions with Z = 10-36. Wavelengths, transition rates, oscillator strengths, and line strengths are calculated for the E1, M1, E2, and M2 transitions among these levels. The radiative lifetimes are reported for all the calculated levels. Conclusions: Our MBPT results for singly excited n ≤ 2 levels show excellent agreement with other elaborate calculations, while those for singly excited n ≥ 3 and doubly excited levels show significant improvements over previous theoretical results. Our results will be very helpful for astrophysical line identification and plasma diagnostics. Full Tables 1 and 2 are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/592/A141

  16. First-Principles Approach to Energy Level Alignment at Aqueous Semiconductor Interfaces

    NASA Astrophysics Data System (ADS)

    Hybertsen, Mark

    2015-03-01

    We have developed a first principles method to calculate the energy level alignment between semiconductor band edges and reference energy levels at aqueous interfaces. This alignment is fundamental to understand the electrochemical characteristics of any semiconductor electrode in general and the potential for photocatalytic activity in particular. For example, in the search for new photo-catalytic materials, viable candidates must demonstrate both efficient absorption of the solar spectrum and an appropriate alignment of the band edge levels in the semiconductor to the redox levels for the target reactions. In our approach, the interface-specific contribution to the electrostatic step across the interface is evaluated using density functional theory (DFT) based molecular dynamics to sample the physical interface structure and the corresponding change in the electrostatic potential at the interface. The reference electronic levels in the semiconductor and in the water are calculated using the GW approach, which naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. Taken together, our calculations provide the alignment of the semiconductor valence band edge to the centroid of the highest occupied 1b1 level in water. The known relationship of the 1b1 level to the normal hydrogen electrode completes the connection to electrochemical levels. We discuss specific results for GaN, ZnO, and TiO2. The effect of interface structural motifs, such as different degrees of water dissociation, and of dynamical characteristics, will be presented together with available experimental data. Work supported by the US Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-98CH10886.

  17. Energy levels, radiative rates, and lifetimes for transitions in W XL

    SciTech Connect

    Aggarwal, Kanti M. Keenan, Francis P.

    2014-11-15

    Energy levels and radiative rates are reported for transitions in Br-like tungsten, W XL, calculated with the general-purpose relativistic atomic structure package (GRASP). Configuration interaction (CI) has been included among 46 configurations (generating 4215 levels) over a wide energy range up to 213 Ryd. However, for conciseness results are only listed for the lowest 360 levels (with energies up to ∼43 Ryd), which mainly belong to the 4s{sup 2}4p{sup 5},4s{sup 2}4p{sup 4}4d,4s{sup 2}4p{sup 4}4f,4s4p{sup 6},4p{sup 6}4d,4s4p{sup 5}4d,4s{sup 2}4p{sup 3}4d{sup 2}, and 4s{sup 2}4p{sup 3}4d4f configurations, and provided for four types of transitions, E1, E2, M1, and M2. Comparisons are made with existing (but limited) results. However, to fully assess the accuracy of our data, analogous calculations have been performed with the flexible atomic code, including an even larger CI than in GRASP. Our energy levels are estimated to be accurate to better than 0.02 Ryd, whereas results for radiative rates (and lifetimes) should be accurate to better than 20% for a majority of the strong transitions.

  18. Wavelengths, energy levels and hyperfine structure of Mn II and Sc II.

    NASA Astrophysics Data System (ADS)

    Nave, Gillian; Pickering, Juliet C.; Townley-Smith, Keeley I. M.; Hala, .

    2015-08-01

    For many decades, the Atomic Spectroscopy Groups at the National Institute of Standards and Technology (NIST) and Imperial College London (ICL) have measured atomic data of astronomical interest. Our spectrometers include Fourier transform (FT) spectrometers at NIST and ICL covering the region 1350 Å to 5.5 μm and a 10.7-m grating spectrometer at NIST covering wavelengths from 300 - 5000 Å. Sources for these spectra include high-current continuous and pulsed hollow cathode (HCL) lamps, Penning discharges, and sliding spark discharges. Recent work has focused on the measurement and analysis of wavelengths, energy levels, and hyperfine structure (HFS) constants for iron-group elements. The analysis of FT spectra of Cr I, Mn I, and Mn II is being led by ICL and is described in a companion poster [1]. Current work being led by NIST includes the analysis of HFS in Mn II, analysis of Mn II in the vacuum ultraviolet, and a comprehensive analysis of Sc II.Comprehensive HFS constants for Mn II are needed for the interpretation of stellar spectra and incorrect abundances may be obtained when HFS is omitted. Holt et al. [2] have measured HFS constants for 59 levels of Mn II using laser spectroscopy. We used FT spectra of Mn/Ni and Mn/Cu HCLs covering wavelength ranges from 1350 Å to 5.4 μm to confirm 26 of the A constants of Holt et al. and obtain values for roughly 40 additional levels. We aim to obtain HFS constants for the majority of lines showing significant HFS that are observed in chemically-peculiar stars.Spectra of Sc HCLs have been recorded from 1800 - 6700 Å using a vacuum ultraviolet FT spectrometer at NIST. Additional measurements to cover wavelengths above 6700 Å and below 1800 Å are in progress. The spectra are being analyzed by NIST and Alighar Muslim University, India in order to derive improved wavelengths, energy levels, and hyperfine structure parameters.This work was partially supported by NASA, the STFC and PPARC (UK), the Royal Society of the UK

  19. Twin Signature Schemes, Revisited

    NASA Astrophysics Data System (ADS)

    Schäge, Sven

    In this paper, we revisit the twin signature scheme by Naccache, Pointcheval and Stern from CCS 2001 that is secure under the Strong RSA (SRSA) assumption and improve its efficiency in several ways. First, we present a new twin signature scheme that is based on the Strong Diffie-Hellman (SDH) assumption in bilinear groups and allows for very short signatures and key material. A big advantage of this scheme is that, in contrast to the original scheme, it does not require a computationally expensive function for mapping messages to primes. We prove this new scheme secure under adaptive chosen message attacks. Second, we present a modification that allows to significantly increase efficiency when signing long messages. This construction uses collision-resistant hash functions as its basis. As a result, our improvements make the signature length independent of the message size. Our construction deviates from the standard hash-and-sign approach in which the hash value of the message is signed in place of the message itself. We show that in the case of twin signatures, one can exploit the properties of the hash function as an integral part of the signature scheme. This improvement can be applied to both the SRSA based and SDH based twin signature scheme.

  20. Energy levels of an anisotropic three-dimensional polaron in a magnetic field

    NASA Astrophysics Data System (ADS)

    Brancus, D. E.; Stan, G.

    2001-06-01

    In the context of the improved Wigner-Brillouin theory, the energy levels are found of a Fröhlich polaron in a uniaxial anisotropic polar semiconductor with complex structure, placed in a magnetic field directed either along the optical axis or orthogonal to it. All sources of anisotropy that are contained in the shape of constant-energy surfaces of the bare electron, the electron-optical-phonon interaction, and the frequency spectrum of the extraordinary phonon modes are considered. Analytical results for the electron-phonon interaction correction to the Landau levels below the optical-phonon continuum are given and, numerical results for the magnetic-field dependence of the cyclotron resonance frequency at low temperature are presented for the particular case of the layered semiconductors InSe and GaSe. Although the interaction between the bare electron and quasitransverse optical-phonon modes is weak, these modes play an important role in the pinning of Landau levels. The results given by Das Sarma for a two-dimensional isotropic magnetopolaron are generalized to the anisotropic uniaxial case by taking formally m∥-->∞ in the expression of the perturbed Landau levels found when the magnetic field is directed along the optical axis, m∥ being the component of the bare-electron effective-mass tensor along the optical axis.

  1. Energy levels, transition probabilities, and electron impact excitations for La XXX

    SciTech Connect

    Zhong, J.Y. . E-mail: jyzhong@aphy.iphy.ac.cn; Zhao, G.; Zhang, J.

    2006-09-15

    energy levels, spontaneous radiative decay rates, and electron impact collision strengths are calculated for La XXX. The data refer to 107 fine-structure levels belonging to the configurations (1s{sup 2}2s{sup 2}2p{sup 6})3s{sup 2}3p{sup 6}3d{sup 10}, 3s{sup 2}3p{sup 6}3d{sup 9}4l, 3s{sup 2}3p{sup 5}3d{sup 10}4l, and 3s3p{sup 6}3d{sup 10}4l (l = s, p, d, f). The collision strengths are calculated with a 20-collision-energy grid in terms of the energy of the scattered electron between 10 and 10,000 eV by using the distorted-wave approximation. Effective collision strengths are obtained at seven electron temperatures: T {sub e} (eV) = 10, 100, 300, 500, 800, 1000, and 1500 by integrating the collision strengths over a Maxwellian electron distribution. Coupled with these atomic data, a hydrodynamic code MED103 can be used to simulate the Ni-like La X-ray laser at 8.8 nm.

  2. A comprehensive and unified picture of energy level alignment at interfaces with organic semiconductors

    NASA Astrophysics Data System (ADS)

    Akaike, Kouki; Oehzelt, Martin; Heimel, Georg; Koch, Norbert

    2016-09-01

    Controlling the energy level alignment at the ubiquitous interfaces in modern organic light emitting diodes, i.e., organic/electrode and organic/organic, is mandatory for achieving highest performance. While for some interfaces the understanding has matured over the past years - often with the help of photoelectron spectroscopy investigations, a lack of material-overarching and general models seems to persist. In this context, it is interesting to note that photoelectron experiments reported by different groups often returned a different level alignment for a given interface, which certainly should be unsettling for device engineers. It turns out that Fermi-level pinning and its consequences for charge density re-distribution across a device stack is an overarching mechanism that should always be considered. For intrinsic organic heterojunctions of materials with moderate acceptor/donor character the electrostatic potential across the interface changes only marginally - if at all. This situation, however, can be significantly altered when at least one of the two semiconductors is Fermi-level pinned by the "effective work function" of the other one, which is established by the contact to the electrode. Consequently, device engineering has to fully take into account the effect of adding the electrodes to a device stack, otherwise correlations between assumed electronic structure and device performance remain uncertain.

  3. Energy levels and radiative rates for transitions in Fe V, Co VI and Ni VII

    NASA Astrophysics Data System (ADS)

    Aggarwal, K. M.; Bogdanovich, P.; Keenan, F. P.; Kisielius, R.

    2017-03-01

    Energy levels, Landé g-factors and radiative lifetimes are reported for the lowest 182 levels of the 3d4, 3d34s and 3d34p configurations of Fe V, Co VI and Ni VII. Additionally, radiative rates (A-values) have been calculated for the E1, E2 and M1 transitions among these levels. The calculations have been performed in a quasi-relativistic approach (QR) with a very large configuration interaction (CI) wavefunction expansion, which has been found to be necessary for these ions. Our calculated energies for all ions are in excellent agreement with the available measurements, for most levels. Discrepancies among various calculations for the radiative rates of E1 transitions in Fe V are up to a factor of two for stronger transitions (f ≥ 0.1), and larger (over an order of magnitude) for weaker ones. The reasons for these discrepancies have been discussed and mainly are due to the differing amount of CI and methodologies adopted. However, there are no appreciable discrepancies in similar data for M1 and E2 transitions, or the g-factors for the levels of Fe V, the only ion for which comparisons are feasible.

  4. Energy levels of ABC-stacked trilayer graphene quantum dots with infinite-mass boundary conditions

    NASA Astrophysics Data System (ADS)

    Mirzakhani, M.; Zarenia, M.; da Costa, D. R.; Ketabi, S. A.; Peeters, F. M.

    2016-10-01

    Using the continuum model, we investigate the confined states and the corresponding wave functions of ABC-stacked trilayer graphene (TLG) quantum dots (QDs). First, a general infinite-mass boundary condition is derived and applied to calculate the electron and hole energy levels of a circular QD in both the absence and presence of a perpendicular magnetic field. Our analytical results for the energy spectra agree with those obtained by using the tight-binding model, where a TLG QD is surrounded by a staggered potential. Our findings show that (i ) the energy spectrum exhibits intervalley symmetry EKe(m ) =-EK'h(m ) for the electron (e) and hole (h) states, where m is the angular momentum quantum number, (i i ) the zero-energy Landau level (LL) is formed by the magnetic states with m ⩽0 for both Dirac valleys, that is different from monolayer and bilayer graphene QD with infinite-mass potential in which only one of the cones contributes, and (i i i ) groups of three quantum Hall edge states in the tight-binding magnetic spectrum approach the zero LL, which results from the layer symmetry in TLG QDs.

  5. Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles

    DOE PAGES

    Wang, Mengen; Zhong, Jian -Qiang; Kestell, John; ...

    2016-09-12

    Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here wemore » carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicate bilayer, which has been previously proposed as a model system for zeolites.« less

  6. Energy levels distribution in supersaturated silicon with titanium for photovoltaic applications

    SciTech Connect

    Pérez, E. Castán, H.; García, H.; Dueñas, S.; Bailón, L.; Montero, D.; García-Hernansanz, R.; García-Hemme, E.; González-Díaz, G.; Olea, J.

    2015-01-12

    In the attempt to form an intermediate band in the bandgap of silicon substrates to give it the capability to absorb infrared radiation, we studied the deep levels in supersaturated silicon with titanium. The technique used to characterize the energy levels was the thermal admittance spectroscopy. Our experimental results showed that in samples with titanium concentration just under Mott limit there was a relationship among the activation energy value and the capture cross section value. This relationship obeys to the well known Meyer-Neldel rule, which typically appears in processes involving multiple excitations, like carrier capture/emission in deep levels, and it is generally observed in disordered systems. The obtained characteristic Meyer-Neldel parameters were Tmn = 176 K and kTmn = 15 meV. The energy value could be associated to the typical energy of the phonons in the substrate. The almost perfect adjust of all experimental data to the same straight line provides further evidence of the validity of the Meyer Neldel rule, and may contribute to obtain a deeper insight on the ultimate meaning of this phenomenon.

  7. A general rigorous quantum dynamics algorithm to calculate vibrational energy levels of pentaatomic molecules

    NASA Astrophysics Data System (ADS)

    Yu, Hua-Gen

    2009-08-01

    An exact variational algorithm is presented for calculating vibrational energy levels of pentaatomic molecules without any dynamical approximation. The quantum mechanical Hamiltonian of the system is expressed in a set of orthogonal coordinates defined by four scattering vectors in the body-fixed frame. The eigenvalue problem is solved using a two-layer Lanczos iterative diagonalization method in a mixed grid/basis set. A direct product potential-optimized discrete variable representation (PO-DVR) basis is used for the radial coordinates while a non-direct product finite basis representation (FBR) is employed for the angular variables. The two-layer Lanczos method requires only the actions of the Hamiltonian operator on the Lanczos vectors, where the potential-vector products are accomplished via a pseudo-spectral transform technique. By using Jacobi, Radau and orthogonal satellite vectors, we have proposed 21 types of orthogonal coordinate systems so that the algorithm is capable of describing most five-atom systems with small and/or large amplitude vibrational motions. Finally, an universal program ( PetroVib) has been developed. Its applications to the molecules CH and HO2-, and the van der Waals cluster HeCl are also discussed.

  8. Extensive and accurate energy levels and transition rates for Al-like Zn XVIII

    NASA Astrophysics Data System (ADS)

    Si, R.; Zhang, C. Y.; Liu, Y. W.; Chen, Z. B.; Guo, X. L.; Li, S.; Yan, J.; Chen, C. Y.; Wang, K.

    2017-03-01

    Energy levels and transition rates for electric-dipole (E1), electric-quadrupole (E2), magnetic-dipole (M1), and magnetic-quadrupole (M2) transitions of the lowest 393 levels arising from the 3l3 (0 ≤ l ⩽ 2), 3s2 4 l (0 ≤ l ⩽ 3), 3 s 3 p 4 l (0 ≤ l ⩽ 3), 3p2 4 l (0 ≤ l ⩽ 2), 3 s 3 d 4 l (0 ≤ l ⩽ 1), and 3s2 5 l (0 ≤ l ⩽ 4) configurations in Al-like Zn are calculated through the multi-configuration Dirac-Hartree-Fock (MCDHF) method and second-order many-body perturbation theory (MBPT). In the MCDHF calculation, valence-valence and core-valence correlations with the 2 p and 2 s electrons are taken into account. The effect of Breit interaction and quantum electrodynamics corrections on excitation level energies and level lifetimes are assessed though the MCDHF and MBPT calculations. The two sets of level energies are in excellent agreement of better than 0.1%, while the level lifetimes mostly agree to within 2%. Comparisons are also made with experimental measurements and other theoretical results to assess the accuracy of our calculations.

  9. Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles

    SciTech Connect

    Wang, Mengen; Zhong, Jian -Qiang; Kestell, John; Waluyo, Iradwikanari; Stacchiola, Dario J.; Boscoboinik, J. Anibal; Lu, Deyu

    2016-09-12

    Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here we carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicate bilayer, which has been previously proposed as a model system for zeolites.

  10. The excitation of electronic transverse energy levels in an intense magnetic field

    NASA Technical Reports Server (NTRS)

    Bussard, R. W.

    1978-01-01

    Observations of the X-ray pulsar Hercules X-1 show a line emission feature at about 60 keV, which has been interpreted as the fundamental electron cyclotron line in a magnetic field of around six trillion gauss. In this interpretation, the line radiation results from transitions between transverse energy levels, which are quantized by the field. The expected line luminosity from the excitation of these levels by protons which are falling into the polar cap of a neutron star are calculated. They are assumed to attain kinetic energies up to around 200 MeV, the gravitational potential energy at the surface. The cross sections for high energy Coulomb encounters between small pitch angle protons and electrons in a strong field are measured and used to calculate the energy loss rate of the infalling protons. This rate, together with the rate of elastic nuclear proton collisions, is then used to calculate the number of line photons an infalling proton can be expected to produce, directly or indirectly. The results are applied to Hercules X-1.

  11. Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment

    NASA Astrophysics Data System (ADS)

    Jin, Chengjun; Thygesen, Kristian S.

    2014-01-01

    When an electron tunnels between two metal contacts it temporarily induces an image charge (IC) in the electrodes which acts back on the tunneling electron. It is usually assumed that the IC forms instantaneously such that a static model for the image potential applies. Here we investigate how the finite IC formation time affects charge transport through a molecule suspended between two electrodes. For a single-level model, an analytical treatment shows that the conductance is suppressed by a factor Z2, where Z is the quasiparticle renormalization factor, compared to the static IC approximation. We show that Z can be expressed either in terms of the plasma frequency of the electrode or as the overlap between electrode wave functions corresponding to an empty and filled level, respectively. First-principles GW calculations for benzene-diamine connected to gold electrodes show that the dynamical corrections can reduce the conductance by more than a factor of two when compared to static GW or density functional theory where the molecular energy levels have been shifted to match the exact quasiparticle levels.

  12. Doping Scheme of Semiconducting Atomic Chains

    NASA Technical Reports Server (NTRS)

    Toshishige, Yamada; Saini, Subhash (Technical Monitor)

    1998-01-01

    Atomic chains, precise structures of atomic scale created on an atomically regulated substrate surface, are candidates for future electronics. A doping scheme for intrinsic semiconducting Mg chains is considered. In order to suppress the unwanted Anderson localization and minimize the deformation of the original band shape, atomic modulation doping is considered, which is to place dopant atoms beside the chain periodically. Group I atoms are donors, and group VI or VII atoms are acceptors. As long as the lattice constant is long so that the s-p band crossing has not occurred, whether dopant atoms behave as donors or acceptors is closely related to the energy level alignment of isolated atomic levels. Band structures are calculated for Br-doped (p-type) and Cs-doped (n-type) Mg chains using the tight-binding theory with universal parameters, and it is shown that the band deformation is minimized and only the Fermi energy position is modified.

  13. New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

    NASA Astrophysics Data System (ADS)

    Ramprasad, R.; Zhu, H.; Rinke, Patrick; Scheffler, Matthias

    2012-02-01

    We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in nonmetals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density-functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid functionals. The applicability of this paradigm is demonstrated for point defects in Si, Ge, ZnO, and ZrO2.

  14. Tabled Execution in Scheme

    SciTech Connect

    Willcock, J J; Lumsdaine, A; Quinlan, D J

    2008-08-19

    Tabled execution is a generalization of memorization developed by the logic programming community. It not only saves results from tabled predicates, but also stores the set of currently active calls to them; tabled execution can thus provide meaningful semantics for programs that seemingly contain infinite recursions with the same arguments. In logic programming, tabled execution is used for many purposes, both for improving the efficiency of programs, and making tasks simpler and more direct to express than with normal logic programs. However, tabled execution is only infrequently applied in mainstream functional languages such as Scheme. We demonstrate an elegant implementation of tabled execution in Scheme, using a mix of continuation-passing style and mutable data. We also show the use of tabled execution in Scheme for a problem in formal language and automata theory, demonstrating that tabled execution can be a valuable tool for Scheme users.

  15. Optimization of energy level for coronary angiography with dual-energy and dual-source computed tomography.

    PubMed

    Okayama, Satoshi; Seno, Ayako; Soeda, Tsunenari; Takami, Yasuhiro; Kawakami, Rika; Somekawa, Satoshi; Ishigami, Ken-Ichi; Takeda, Yukiji; Kawata, Hiroyuki; Horii, Manabu; Uemura, Shiro; Saito, Yoshihiko

    2012-04-01

    Dual-energy computed tomography (DE-CT) uses polyenergetic X-rays at 100- and 140-kVp tube energy, and generates 120-kVp composite images that are referred to as polyenergetic images (PEIs). Moreover, DE-CT can produce monoenergetic images (MEIs) at any effective energy level. We evaluated whether the image quality of coronary angiography is improved by optimizing the energy levels of DE-CT. We retrospectively evaluated data sets obtained from 24 consecutive patients using cardiac DE-CT at 100- and 140-kVp tube energy with a dual-source scanner. Signal-to-noise ratios (SNRs) were evaluated in the left ascending coronary artery in PEIs, and in MEIs reconstructed at 40, 50, 60, 70, 80, 90, 100, 130, 160 and 190 keV. Energy levels of 100, 120 and 140 kVp generated the highest SNRs in PEIs from 10, 12 and 2 patients, respectively, at 60, 70 and 80 keV in MEIs from 2, 10 and 10 patients, respectively, and at 90 and 100 keV in those from one patient each. Optimization of the energy level for each patient increased the SNR by 16.6% in PEIs (P < 0.0001) and by 18.2% in MEIs (P < 0.05), compared with 120-kVp composite images. The image quality of coronary angiography using DE-CT can be improved by optimizing the energy level for individual patients.

  16. Impact of Atomic Structure on Absolute Energy Levels of Methylammonium Lead Iodide Perovskite

    NASA Astrophysics Data System (ADS)

    Choi, Joshua

    2015-03-01

    There has been a staggeringly rapid increase in the photovoltaic performance of methylammonium lead iodide (MAPbI3) perovskite - greater than 19 percent solar cell power conversion efficiency has been reported in less than five years since the first report in 2009. Despite the progress in device performance, structure-property relationships in MAPbI3 are still poorly understood. I will present our recent findings on the impact of changing the Pb-I bond length and Pb-I-Pb bond angle on the electronic structure of MAPbI3. By using the combination of temperature dependent X-ray scattering, ultraviolet photoelectron spectroscopy, absorbance and PL spectroscopy, we show that the energy levels of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) shift in the same direction as MAPbI3 goes through tetragonal-to-cubic structural phase transition wherein the rotational angle of PbI6 octahedra is the order parameter of the transition. Our experimental results are corroborated by density functional theory calculations which show that the lattice expansion and bond angle distortion cause different degree of orbital overlap between the Pb and I atoms and the anti-bonding orbital nature of both HOMO and LUMO results in the same direction of their shift. Moreover, through pair distribution function analysis of X-ray scattering, we discovered that the majority of MAPbI3 in thin film solar cell layer has highly disordered structure with a coherence range of only 1.4 nm. The nanostructuring correlates with a blueshift of the absorption onset and increases the photoluminescence. Our results underscore the importance of understanding the structure-property relationships in order to improve the device performance of metal-organic perovskites.

  17. New power source from fractional quantum energy levels of atomic hydrogen that surpasses internal combustion

    NASA Astrophysics Data System (ADS)

    Mills, R. L.; Ray, P.; Dhandapani, B.; Nansteel, M.; Chen, X.; He, J.

    2002-12-01

    Extreme ultraviolet (EUV) spectroscopy was recorded on microwave discharges of helium with 2% hydrogen. Novel emission lines were observed with energies of q·13.6 eV where q=1,2,3,4,6,7,8,9, or 11 or these lines inelastically scattered by helium atoms wherein 21.2 eV was absorbed in the excitation of He (1s 2) to He (1s 12p 1). These lines were identified as hydrogen transitions to electronic energy levels below the 'ground' state corresponding to fractional quantum numbers. Significant line broadening corresponding to an average hydrogen atom temperature of 33-38 eV was observed for helium-hydrogen discharge plasmas; whereas pure hydrogen showed no excessive broadening corresponding to an average hydrogen atom temperature of ≈3 eV. Since a significant increase in H temperature was observed with helium-hydrogen discharge plasmas, and energetic hydrino lines were observed at short wavelengths in the corresponding microwave plasmas that required a very significant reaction rate due to low photon detection efficiency in this region, the power balance was measured on the helium-hydrogen microwave plasmas. With a microwave input power of 30 W, the thermal output power was measured to be at least 300 W corresponding to a reactor temperature rise from room temperature to 900 °C within 90 s, a power density of 30 MW/m 3, and an energy balance of about -4×10 5 kJ/mol H 2 compared to the enthalpy of combustion of hydrogen of -241.8 kJ/mol H 2.

  18. Light-Controlled Reversible Modulation of Frontier Molecular Orbital Energy Levels in Trifluoromethylated Diarylethenes.

    PubMed

    Herder, Martin; Eisenreich, Fabian; Bonasera, Aurelio; Grafl, Anna; Grubert, Lutz; Pätzel, Michael; Schwarz, Jutta; Hecht, Stefan

    2017-01-17

    Among bistable photochromic molecules, diarylethenes (DAEs) possess the distinct feature that upon photoisomerization they undergo a large modulation of their π-electronic system, accompanied by a marked shift of the HOMO/LUMO energies and hence oxidation/reduction potentials. The electronic modulation can be utilized to remote-control charge- as well as energy-transfer processes and it can be transduced to functional entities adjacent to the DAE core, thereby regulating their properties. In order to exploit such photoswitchable systems it is important to precisely adjust the absolute position of their HOMO and LUMO levels and to maximize the extent of the photoinduced shifts of these energy levels. Here, we present a comprehensive study detailing how variation of the substitution pattern of DAE compounds, in particular using strongly electron-accepting and chemically stable trifluoromethyl groups either in the periphery or at the reactive carbon atoms, allows for the precise tuning of frontier molecular orbital levels over a broad energy range and the generation of photoinduced shifts of more than 1 eV. Furthermore, the effect of different DAE architectures on the transduction of these shifts to an adjacent functional group is discussed. Whereas substitution in the periphery of the DAE motif has only minor implications on the photochemistry, trifluoromethylation at the reactive carbon atoms strongly disturbs the isomerization efficiency. However, this can be overcome by using a nonsymmetrical substitution pattern or by combination with donor groups, rendering the resulting photoswitches attractive candidates for the construction of remote-controlled functional systems.

  19. Energy transfer and energy level decay processes in Tm{sup 3+}-doped tellurite glass

    SciTech Connect

    Gomes, Laercio; Lousteau, Joris; Milanese, Daniel; Scarpignato, Gerardo C.; Jackson, Stuart D.

    2012-03-15

    The primary excited state decay and energy transfer processes in singly Tm{sup 3+}-doped TeO{sub 2}:ZnO:Bi{sub 2}O{sub 3}:GeO{sub 2} (TZBG) glass relating to the {sup 3}F{sub 4}{yields}{sup 3}H{sub 6}{approx}1.85 {mu}m laser transition have been investigated in detail using time-resolved fluorescence spectroscopy. Selective laser excitation of the {sup 3}H{sub 4} manifold at 794 nm, the {sup 3}H{sub 5} manifold at 1220 nm, and {sup 3}F{sub 4} manifold at 1760 nm has established that the {sup 3}H{sub 5} manifold is entirely quenched by multiphonon relaxation in tellurite glass. The luminescence from the {sup 3}H{sub 4} manifold with an emission peak at 1465 nm suffers strong suppression due to cross relaxation that populates the {sup 3}F{sub 4} level with a near quadratic dependence on the Tm{sup 3+} concentration. The {sup 3}F{sub 4} lifetime becomes longer as the Tm{sup 3+} concentration increases due to energy migration and decreases to 2.92 ms when [Tm{sup 3+}] = 4 mol. % as a result of quasi-resonant energy transfer to free OH{sup -} radicals present in the glass at concentrations between 1 x 10{sup 18} cm{sup -3} and 2 x 10{sup 18} cm{sup -3}. Judd-Ofelt theory in conjunction with absorption measurements were used to obtain the radiative lifetimes and branching ratios of the energy levels located below 25 000 cm{sup -1}. The spectroscopic parameters, the cross relaxation and Tm{sup 3+}({sup 3}F{sub 4}) {yields} OH{sup -} energy transfer rates were used in a numerical model for laser transitions emitting at 2335 nm and 1865 nm.

  20. Effect of Different Energy Levels of Microwave on Disinfection of Dental Stone Casts

    PubMed Central

    Robati Anaraki, Mahmood; Lotfipour, Farzaneh; Moslehifard, Elnaz; Momtaheni, Ali; Sigari, Pooyan

    2013-01-01

    Background and aims Current chemical methods may not efficiently disinfect dental stone casts. The aim of this study was to investigate if microwave irradiation is effective for disinfection of stone casts. Materials and methods In this laboratory study, three groups (n = 162) of prepared spherical stone beads as carriers with a diameter of 10 mm were inoculated by separately soaking in three broth culture media, each containing a study microorganism—Pseudomonas aeruginosa, Staphylococcus aureus or Candida albicans. Six inoculated carriers were used for every test, including irradiation in a household microwave oven at 300, 450, 600 or 900 W energy level, or soaking in 0.03%, 0.06%, 0.12%, 0.25% or 0.50% concentration of sodium hypochlorite solution, at 1, 2, or 3-minute test times. Positive and negative control groups were considered for each test. All treated carriers were then individually transferred to nutrient broth culture medium and one milliliter from each tube was cultured in nutrient agar media over night. Colony forming unit per milliliter (CFU/mL) was counted, and multi-factor ANOVA was used to analyze data (α = 0.05). Results Microwave irradiation at 600 W resulted in high-level disinfection in 3 minutes. Immersion of the stone casts in hypochlorite solution at 0.06% concentration resulted in disinfection after 2 minutes. Conclusion According to the results, high level disinfection of the stone casts can be achieved by microwave irradiation at 600 W in 3 minutes, similar to a validated chemical method. PMID:24082984

  1. Energy levels and far-infrared optical absorption of impurity doped semiconductor nanorings: Intense laser and electric fields effects

    NASA Astrophysics Data System (ADS)

    Barseghyan, M. G.

    2016-11-01

    The effects of electron-impurity interaction on energy levels and far-infrared absorption in semiconductor nanoring under the action of intense laser and lateral electric fields have been investigated. Numerical calculations are performed using exact diagonalization technique. It is found that the electron-impurity interaction and external fields change the energy spectrum dramatically, and also have significant influence on the absorption spectrum. Strong dependence on laser field intensity and electric field of lowest energy levels, also supported by the Coulomb interaction with impurity, is clearly revealed.

  2. Effect of residual gases in high vacuum on the energy-level alignment at noble metal/organic interfaces

    SciTech Connect

    Helander, M. G.; Wang, Z. B.; Lu, Z. H.

    2011-10-31

    The energy-level alignment at metal/organic interfaces has traditionally been studied using ultraviolet photoelectron spectroscopy (UPS) in ultra-high vacuum (UHV). However, since most devices are fabricated in high vacuum (HV), these studies do not accurately reflect the interfaces in real devices. We demonstrate, using UPS measurements of samples prepared in HV and UHV and current-voltage measurements of devices prepared in HV, that the small amounts of residual gases that are adsorbed on the surface of clean Cu, Ag, and Au (i.e., the noble metals) in HV can significantly alter the energy-level alignment at metal/organic interfaces.

  3. The energy-level crossing behavior and quantum Fisher information in a quantum well with spin-orbit coupling

    PubMed Central

    Wang, Z. H.; Zheng, Q.; Wang, Xiaoguang; Li, Yong

    2016-01-01

    We study the energy-level crossing behavior in a two-dimensional quantum well with the Rashba and Dresselhaus spin-orbit couplings (SOCs). By mapping the SOC Hamiltonian onto an anisotropic Rabi model, we obtain the approximate ground state and its quantum Fisher information (QFI) via performing a unitary transformation. We find that the energy-level crossing can occur in the quantum well system within the available parameters rather than in cavity and circuit quantum eletrodynamics systems. Furthermore, the influence of two kinds of SOCs on the QFI is investigated and an intuitive explanation from the viewpoint of the stationary perturbation theory is given. PMID:26931762

  4. The energy-level crossing behavior and quantum Fisher information in a quantum well with spin-orbit coupling.

    PubMed

    Wang, Z H; Zheng, Q; Wang, Xiaoguang; Li, Yong

    2016-03-02

    We study the energy-level crossing behavior in a two-dimensional quantum well with the Rashba and Dresselhaus spin-orbit couplings (SOCs). By mapping the SOC Hamiltonian onto an anisotropic Rabi model, we obtain the approximate ground state and its quantum Fisher information (QFI) via performing a unitary transformation. We find that the energy-level crossing can occur in the quantum well system within the available parameters rather than in cavity and circuit quantum eletrodynamics systems. Furthermore, the influence of two kinds of SOCs on the QFI is investigated and an intuitive explanation from the viewpoint of the stationary perturbation theory is given.

  5. Electron-phonon interaction effect on the energy levels and diamagnetic susceptibility of quantum wires: Parallelogram and triangle cross section

    SciTech Connect

    Khordad, R. Bahramiyan, H.

    2014-03-28

    In this paper, optical phonon modes are studied within the framework of dielectric continuum approach for parallelogram and triangular quantum wires, including the derivation of the electron-phonon interaction Hamiltonian and a discussion on the effects of this interaction on the electronic energy levels. The polaronic energy shift is calculated for both ground-state and excited-state electron energy levels by applying the perturbative approach. The effects of the electron-phonon interaction on the expectation value of r{sup 2} and diamagnetic susceptibility for both quantum wires are discussed.

  6. Energy level alignment in polymer organic solar cells at donor-acceptor planar junction formed by electrospray vacuum deposition

    SciTech Connect

    Kim, Ji-Hoon; Hong, Jong-Am; Kwon, Dae-Gyeon; Seo, Jaewon; Park, Yongsup

    2014-04-21

    Using ultraviolet photoelectron spectroscopy (UPS), we have measured the energy level offset at the planar interface between poly(3-hexylthiophene) (P3HT) and C{sub 61}-butyric acid methylester (PCBM). Gradual deposition of PCBM onto spin-coated P3HT in high vacuum was made possible by using electrospray vacuum deposition (EVD). The UPS measurement of EVD-prepared planar interface resulted in the energy level offset of 0.91 eV between P3HT HOMO and PCBM LUMO, which is considered as the upper limit of V{sub oc} of the organic photovoltaic cells.

  7. New perspective on formation energies and energy levels of point defects in non-metals

    NASA Astrophysics Data System (ADS)

    Zhu, Hong; Rinke, Patrick; Scheffler, Matthias; Ramprasad, Rampi

    2012-02-01

    We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in non-metals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid-functionals. The applicability of this paradigm is demonstrated for point defects in several insulators, including Si, Ge, ZrO2 and ZnO

  8. Comprehensive Wavelengths, Energy Levels, and Hyperfine Structure Parameters of Singly-Ionized Iron-Group Elements

    NASA Astrophysics Data System (ADS)

    Nave, Gillian

    We propose to measure wavelengths, energy levels, and hyperfine structure parameters of Ni II, Mn II, Sc II and other singly-ionized iron-group elements, covering the wavelength range 80 nm to 5500 nm. We shall use archival data from spectrometers at NIST and Kitt Peak National Observatory for spectra above 140 nm. Additional experimental observations will be taken if needed using Fourier transform spectrometers at NIST. Spectra will be taken using our normal incidence grating spectrograph to provide better sensitivity than the FT spectra and to extend the wavelength range down to 80 nm. We aim to produce a comprehensive description of the spectra of all singly-ionized iron- group elements. The wavelength uncertainty of the strong lines will be better than 1 part in 10^7. For most singly-ionized iron-group elements available laboratory data have uncertainties an order of magnitude larger than astronomical observations over wide spectra ranges. Some of these laboratory measurements date back to the 1960's. Since then, Fourier transform spectroscopy has made significant progress in improving the accuracy and quantity of data in the UV-vis-IR region, but high quality Fourier transform spectra are still needed for Mn II, Ni II and Sc II. Fourier transform spectroscopy has low sensitivity in the VUV region and is limited to wavelengths above 140 nm. Spectra measured with high-resolution grating spectrographs are needed in this region in order to obtain laboratory data of comparable quality to the STIS and COS spectrographs on the Hubble Space Telescope. Currently, such data exist only for Fe II and Cr II. Lines of Sc II, V II, and Mn II show hyperfine structure, but hyperfine structure parameters have been measured for relatively few lines of these elements. Significant errors can occur if hyperfine structure is neglected when abundances are determined from stellar spectra. Measurements of hyperfine structure parameters will be made using Fourier transform spectroscopy

  9. Compact Spreader Schemes

    SciTech Connect

    Placidi, M.; Jung, J. -Y.; Ratti, A.; Sun, C.

    2014-07-25

    This paper describes beam distribution schemes adopting a novel implementation based on low amplitude vertical deflections combined with horizontal ones generated by Lambertson-type septum magnets. This scheme offers substantial compactness in the longitudinal layouts of the beam lines and increased flexibility for beam delivery of multiple beam lines on a shot-to-shot basis. Fast kickers (FK) or transverse electric field RF Deflectors (RFD) provide the low amplitude deflections. Initially proposed at the Stanford Linear Accelerator Center (SLAC) as tools for beam diagnostics and more recently adopted for multiline beam pattern schemes, RFDs offer repetition capabilities and a likely better amplitude reproducibility when compared to FKs, which, in turn, offer more modest financial involvements both in construction and operation. Both solutions represent an ideal approach for the design of compact beam distribution systems resulting in space and cost savings while preserving flexibility and beam quality.

  10. Compact spreader schemes

    NASA Astrophysics Data System (ADS)

    Placidi, M.; Jung, J.-Y.; Ratti, A.; Sun, C.

    2014-12-01

    This paper describes beam distribution schemes adopting a novel implementation based on low amplitude vertical deflections combined with horizontal ones generated by Lambertson-type septum magnets. This scheme offers substantial compactness in the longitudinal layouts of the beam lines and increased flexibility for beam delivery of multiple beam lines on a shot-to-shot basis. Fast kickers (FK) or transverse electric field RF Deflectors (RFD) provide the low amplitude deflections. Initially proposed at the Stanford Linear Accelerator Center (SLAC) as tools for beam diagnostics and more recently adopted for multiline beam pattern schemes, RFDs offer repetition capabilities and a likely better amplitude reproducibility when compared to FKs, which, in turn, offer more modest financial involvements both in construction and operation. Both solutions represent an ideal approach for the design of compact beam distribution systems resulting in space and cost savings while preserving flexibility and beam quality.

  11. Energy Efficient Cluster Based Scheduling Scheme for Wireless Sensor Networks.

    PubMed

    Janani, E Srie Vidhya; Kumar, P Ganesh

    2015-01-01

    The energy utilization of sensor nodes in large scale wireless sensor network points out the crucial need for scalable and energy efficient clustering protocols. Since sensor nodes usually operate on batteries, the maximum utility of network is greatly dependent on ideal usage of energy leftover in these sensor nodes. In this paper, we propose an Energy Efficient Cluster Based Scheduling Scheme for wireless sensor networks that balances the sensor network lifetime and energy efficiency. In the first phase of our proposed scheme, cluster topology is discovered and cluster head is chosen based on remaining energy level. The cluster head monitors the network energy threshold value to identify the energy drain rate of all its cluster members. In the second phase, scheduling algorithm is presented to allocate time slots to cluster member data packets. Here congestion occurrence is totally avoided. In the third phase, energy consumption model is proposed to maintain maximum residual energy level across the network. Moreover, we also propose a new packet format which is given to all cluster member nodes. The simulation results prove that the proposed scheme greatly contributes to maximum network lifetime, high energy, reduced overhead, and maximum delivery ratio.

  12. Dependence of energy levels and optical transitions on layer thicknesses in InSe/GaSe superlattices

    NASA Astrophysics Data System (ADS)

    Erkoç, Şakir; Katırcıoğlu, Şenay

    1998-01-01

    We have investigated the dependence of energy levels and optical transition matrix elements in InSe/GaSe superlattices on well and/or barrier widths. Self-consistent-field calculations have been performed within the effective-mass theory approximation.

  13. A critical compilation of experimental data on spectral lines and energy levels of hydrogen, deuterium, and tritium

    NASA Astrophysics Data System (ADS)

    Kramida, A. E.

    2010-11-01

    For more than 50 years, Charlotte Moore's compilation of atomic energy levels and its subsequent revisions have been the standard source of reference data for the spectra of hydrogen and its isotopes. In those publications, theoretical data based on quantum-electrodynamic calculations have been given. This reflects the fact that the theory of the hydrogen spectrum has been perfected to an extent far exceeding the capabilities of the best measurements. However, rapid advances in the techniques of laser spectroscopy and optical frequency metrology have recently put experiments on a par with theory in terms of precision. This calls for construction of new comprehensive data sets for H, D, and T that summarize the latest experimental work and can be directly compared with the modern theoretical reference data. The present work compiles several tens of recent measurements of the hydrogen, deuterium, and tritium fine and hyperfine structure intervals and presents sets of energy levels and Ritz wavelengths derived from those measurements. Data exist for the fine structure of energy levels of hydrogen and deuterium up to principal quantum number n = 12. For higher lying levels, there are many observed lines with unresolved fine structure. From those observations, level centers (centers of the fine structure) are derived by a least-squares optimization, and Ritz wavelengths of series with upper levels up to n = 40 are obtained. For tritium, the n = 2 and 3 energy level intervals are derived from experimental observations.

  14. Response of chicks to two diets of differing energy levels under conditions of brooding with or without supplemental heat

    NASA Astrophysics Data System (ADS)

    Donkoh, A.; Kese, A. G.

    1987-12-01

    A 2×2 factorial experiment was conducted to determine the performance and certain physiological parameters of 200 day-old chicks fed diets containing either 2600 or 3000 kcal metabolizable energy (ME) per kilogram for a period of 28 days under conditions of brooding with or without supplemental heat in a hot humid tropical area. The results indicated that within each dietary energy level, there was no significant difference in growth rates of chicks brooded with or without supplemental heat, however, the high energy diet significantly (P<0.01) promoted greater weight gains than the low energy diet. Brooding chicks with supplemental heat and with the high energy diet, decreased feed intake and improved feed conversion efficiency. Chicks brooded without supplemental heat consumed significantly (P<0.01) less water than those brooded with heat, irrespective of the dietary energy level. Mortality and blood glucose levels were not affected by the heat and dietary energy treatments. Thyroid weight expressed as percentage of body weight, haemoglobin and hematocrit values were significantly (P<0.01) higher for chicks brooded without supplemental heat. On the other hand, dietary energy levels did not exert any effect on these physiological parameters. No significant heat and dietary energy level interaction effects were noted on all the parameters considered under this trial.

  15. ``EL2'' revisited: Observation of metastable and stable energy levels of EL2 in semi-insulating GaAs

    NASA Astrophysics Data System (ADS)

    Kabiraj, D.; Ghosh, Subhasis

    2005-12-01

    By using a combination of detailed experimental studies, we identify the metastable and stable energy levels of EL2 in semi-insulating GaAs. These results are discussed in light of the recently proposed models for EL2 in GaAs.

  16. Check-Digit Schemes.

    ERIC Educational Resources Information Center

    Wheeler, Mary L.

    1994-01-01

    Discusses the study of identification codes and check-digit schemes as a way to show students a practical application of mathematics and introduce them to coding theory. Examples include postal service money orders, parcel tracking numbers, ISBN codes, bank identification numbers, and UPC codes. (MKR)

  17. The self-consistent calculation of pseudo-molecule energy levels, construction of energy level correlation diagrams and an automated computation system for SCF-X(Alpha)-SW calculations

    NASA Technical Reports Server (NTRS)

    Schlosser, H.

    1981-01-01

    The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.

  18. Hybridization schemes for clusters

    NASA Astrophysics Data System (ADS)

    Wales, David J.

    The concept of an optimum hybridization scheme for cluster compounds is developed with particular reference to electron counting. The prediction of electron counts for clusters and the interpretation of the bonding is shown to depend critically upon the presumed hybridization pattern of the cluster vertex atoms. This fact has not been properly appreciated in previous work, particularly in applications of Stone's tensor surface harmonic (TSH) theory, but is found to be a useful tool when dealt with directly. A quantitative definition is suggested for the optimum cluster hybridization pattern based directly upon the ease of interpretation of the molecular orbitals, and results are given for a range of species. The relationship of this scheme to the detailed cluster geometry is described using Löwdin's partitioned perturbation theory, and the success and range of application of TSH theory are discussed.

  19. Scalable Nonlinear Compact Schemes

    SciTech Connect

    Ghosh, Debojyoti; Constantinescu, Emil M.; Brown, Jed

    2014-04-01

    In this work, we focus on compact schemes resulting in tridiagonal systems of equations, specifically the fifth-order CRWENO scheme. We propose a scalable implementation of the nonlinear compact schemes by implementing a parallel tridiagonal solver based on the partitioning/substructuring approach. We use an iterative solver for the reduced system of equations; however, we solve this system to machine zero accuracy to ensure that no parallelization errors are introduced. It is possible to achieve machine-zero convergence with few iterations because of the diagonal dominance of the system. The number of iterations is specified a priori instead of a norm-based exit criterion, and collective communications are avoided. The overall algorithm thus involves only point-to-point communication between neighboring processors. Our implementation of the tridiagonal solver differs from and avoids the drawbacks of past efforts in the following ways: it introduces no parallelization-related approximations (multiprocessor solutions are exactly identical to uniprocessor ones), it involves minimal communication, the mathematical complexity is similar to that of the Thomas algorithm on a single processor, and it does not require any communication and computation scheduling.

  20. Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

    NASA Astrophysics Data System (ADS)

    Yu, Hua-Gen; Ndengue, Steve; Li, Jun; Dawes, Richard; Guo, Hua

    2015-08-01

    Accurate vibrational energy levels of the simplest Criegee intermediate (CH2OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. The first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. The second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. The low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. The calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.

  1. Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations.

    PubMed

    Yu, Hua-Gen; Ndengue, Steve; Li, Jun; Dawes, Richard; Guo, Hua

    2015-08-28

    Accurate vibrational energy levels of the simplest Criegee intermediate (CH2OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. The first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. The second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. The low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. The calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.

  2. Density and energy level of a deep-level Mg acceptor in 4H-SiC

    NASA Astrophysics Data System (ADS)

    Matsuura, Hideharu; Morine, Tatsuya; Nagamachi, Shinji

    2015-01-01

    Reliably determining the densities and energy levels of deep-level dominant acceptors in heavily doped wide-band-gap semiconductors has been a topic of recent discussion. In these discussions, the focus is on both Hall scattering factors for holes and distribution functions for acceptors. Mg acceptor levels in 4H-SiC seem to be deep, and so here the electrical properties of Mg-implanted 4H-SiC layers are studied by measuring Hall effects. The obtained Hall scattering factors are not reliable because they drop to less than 0.5 at high measurement temperatures. Moreover, the Fermi-Dirac distribution function is unsuitable for examining Mg acceptors because the obtained acceptor density is much higher than the concentration of implanted Mg atoms. However, by using a distribution function that includes the influence of the excited states of a deep-level acceptor, the density and energy level of Mg acceptors can be reliably determined.

  3. Energy level alignment and sub-bandgap charge generation in polymer:fullerene bulk heterojunction solar cells.

    PubMed

    Tsang, Sai-Wing; Chen, Song; So, Franky

    2013-05-07

    Using charge modulated electroabsorption spectroscopy (CMEAS), for the first time, the energy level alignment of a polymer:fullerene bulk heterojunction photovoltaic cell is directly measured. The charge-transfer excitons generated by the sub-bandgap optical pumping are coupled with the modulating electric field and introduce subtle changes in optical absorption in the sub-bandgap region. This minimum required energy for sub-bandgap charge genreation is defined as the effective bandgap.

  4. Energy-Level Modulation of Small-Molecule Electron Acceptors to Achieve over 12% Efficiency in Polymer Solar Cells.

    PubMed

    Li, Sunsun; Ye, Long; Zhao, Wenchao; Zhang, Shaoqing; Mukherjee, Subhrangsu; Ade, Harald; Hou, Jianhui

    2016-11-01

    Fine energy-level modulations of small-molecule acceptors (SMAs) are realized via subtle chemical modifications on strong electron-withdrawing end-groups. The two new SMAs (IT-M and IT-DM) end-capped by methyl-modified dicycanovinylindan-1-one exhibit upshifted lowest unoccupied molecular orbital (LUMO) levels, and hence higher open-circuit voltages can be observed in the corresponding devices. Finally, a top power conversion efficiency of 12.05% is achieved.

  5. Acute effects of mobile phone radiations on subtle energy levels of teenagers using electrophotonic imaging technique: A randomized controlled study

    PubMed Central

    Bhargav, Hemant; Srinivasan, TM; Bista, Suman; Mooventhan, A; Suresh, Vandana; Hankey, Alex; Nagendra, HR

    2017-01-01

    Background: Mobile phones induce radio frequency electromagnetic field (RF-EMF) which has been found to affect subtle energy levels of adults through Electrophotonic Imaging (EPI) technique in a previous pilot study. Materials and Methods: We enrolled 61 healthy right-handed healthy teenagers (22 males and 39 females) in the age range of 17.40 ± 0.24 years from educational institutes in Bengaluru. Subjects were randomly divided into two groups: (1) (mobile phone in ON mode [MPON] at right ear) and (2) mobile phone in OFF mode (MPOF). Subtle energy levels of various organs of the subjects were measured using gas discharge visualization Camera Pro device, in double-blind conditions, at two points of time: (1) baseline and (2) after 15 min of MPON/MPOF exposure. As the data were found normally distributed, paired and independent samples t-test were applied to perform within and between group comparisons, respectively. Results: The subtle energy levels were significantly reduced after RF-EMF exposure in MPON group as compared to MPOF group for following areas: (a) Pancreas (P = 0.001), (b) thyroid gland (P = 0.002), (c) cerebral cortex (P < 0.01), (d) cerebral vessels (P < 0.05), (e) hypophysis (P = 0.013), (f) left ear and left eye (P < 0.01), (g) liver (P < 0.05), (h) right kidney (P < 0.05), (i) spleen (P < 0.04), and (j) immune system (P < 0.02). Conclusion: Fifteen minutes of RF-EMF exposure exerted quantifiable effects on subtle energy levels of endocrine glands, nervous system, liver, kidney, spleen, and immune system of healthy teenagers. Future studies should try to correlate these findings with respective biochemical markers and standard radio-imaging techniques. PMID:28149063

  6. Probing the energy levels of perovskite solar cells via Kelvin probe and UV ambient pressure photoemission spectroscopy.

    PubMed

    Harwell, J R; Baikie, T K; Baikie, I D; Payne, J L; Ni, C; Irvine, J T S; Turnbull, G A; Samuel, I D W

    2016-07-20

    The field of organo-lead halide perovskite solar cells has been rapidly growing since their discovery in 2009. State of the art devices are now achieving efficiencies comparable to much older technologies like silicon, while utilising simple manufacturing processes and starting materials. A key parameter to consider when optimising solar cell devices or when designing new materials is the position and effects of the energy levels in the materials. We present here a comprehensive study of the energy levels present in a common structure of perovskite solar cell using an advanced macroscopic Kelvin probe and UV air photoemission setup. By constructing a detailed map of the energy levels in the system we are able to predict the importance of each layer to the open circuit voltage of the solar cell, which we then back up through measurements of the surface photovoltage of the cell under white illumination. Our results demonstrate the effectiveness of air photoemission and Kelvin probe contact potential difference measurements as a method of identifying the factors contributing to the open circuit voltage in a solar cell, as well as being an excellent way of probing the physics of new materials.

  7. Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces

    NASA Astrophysics Data System (ADS)

    Stähler, Julia; Rinke, Patrick

    2017-03-01

    Hybrid systems of organic and inorganic semiconductors are a promising route for the development of novel opto-electronic and light-harvesting devices. A key ingredient for achieving a superior functionality by means of a hybrid system is the right relative position of energy levels at the interfaces of the two material classes. In this Perspective, we address the sensitivity of the potential energy landscape at various ZnO surfaces, a key ingredient for interfacial energy level alignment, by combining one- and two-photon photoelectron spectroscopy with density-functional theory calculations (DFT). We show that even very large work function changes (>2.5 eV) do not necessarily have to be accompanied by surface band bending in ZnO. Band bending - if it does occur - may be localized to few Å or extend over hundreds of nanometers with very different results for the surface work function and energy level alignment. Managing the delicate balance of different interface manipulation mechanisms in organic-inorganic hybrid systems will be a major challenge towards future applications.

  8. Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2.

    PubMed

    Koput, Jacek

    2016-10-05

    The accurate ground-state potential energy surface of silicon dicarbide, SiC2 , has been determined from ab initio calculations using the coupled-cluster approach. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy barrier to the linear SiCC configuration was predicted to be 1782 cm(-1) . The vibration-rotation energy levels of the SiC2 , (29) SiC2 , (30) SiC2 , and SiC(13) C isotopologues were calculated using a variational method. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, the experimental energy levels of the highly anharmonic vibrational ν3 mode of SiC2 were reproduced to within 6.7 cm(-1) , up to as high as the v3  = 16 state.

  9. Massive momentum-subtraction scheme

    NASA Astrophysics Data System (ADS)

    Boyle, Peter; Del Debbio, Luigi; Khamseh, Ava

    2017-03-01

    A new renormalization scheme is defined for fermion bilinears in QCD at nonvanishing quark masses. This new scheme, denoted RI/mSMOM, preserves the benefits of the nonexceptional momenta introduced in the RI/SMOM scheme and allows a definition of renormalized composite fields away from the chiral limit. Some properties of the scheme are investigated by performing explicit one-loop computation in dimensional regularization.

  10. ESCAP mobile training scheme.

    PubMed

    Yasas, F M

    1977-01-01

    In response to a United Nations resolution, the Mobile Training Scheme (MTS) was set up to provide training to the trainers of national cadres engaged in frontline and supervisory tasks in social welfare and rural development. The training is innovative in its being based on an analysis of field realities. The MTS team consisted of a leader, an expert on teaching methods and materials, and an expert on action research and evaluation. The country's trainers from different departments were sent to villages to work for a short period and to report their problems in fulfilling their roles. From these grass roots experiences, they made an analysis of the job, determining what knowledge, attitude and skills it required. Analysis of daily incidents and problems were used to produce indigenous teaching materials drawn from actual field practice. How to consider the problems encountered through government structures for policy making and decisions was also learned. Tasks of the students were to identify the skills needed for role performance by job analysis, daily diaries and project histories; to analyze the particular community by village profiles; to produce indigenous teaching materials; and to practice the role skills by actual role performance. The MTS scheme was tried in Nepal in 1974-75; 3 training programs trained 25 trainers and 51 frontline workers; indigenous teaching materials were created; technical papers written; and consultations were provided. In Afghanistan the scheme was used in 1975-76; 45 participants completed the training; seminars were held; and an ongoing Council was created. It is hoped that the training program will be expanded to other countries.

  11. New LNG process scheme

    SciTech Connect

    Foglietta, J.H.

    1999-07-01

    A new LNG cycle has been developed for base load liquefaction facilities. This new design offers a different technical and economical solution comparing in efficiency with the classical technologies. The new LNG scheme could offer attractive business opportunities to oil and gas companies that are trying to find paths to monetize gas sources more effectively; particularly for remote or offshore locations where smaller scale LNG facilities might be applicable. This design offers also an alternative route to classic LNG projects, as well as alternative fuel sources. Conceived to offer simplicity and access to industry standard equipment, This design is a hybrid result of combining a standard refrigeration system and turboexpander technology.

  12. Ion distributions in RC at different energy levels retrieved from TWINS ENA images by voxel CT tech

    NASA Astrophysics Data System (ADS)

    Ma, S. Y.; McComas, David; Xu, Liang; Goldstein, Jerry; Yan, Wei-Nan

    2012-07-01

    Distributions of energetic ions in the RC regions in different energy levels are retrieved by using 3-D voxel CT inversion method from ENA measurements onboard TWINS constellation during the main phase of a moderate geomagnetic storm. It is assumed that the ion flux distribution in the RC is anisotropic in regard to pitch angle which complies with the adiabatic invariance of the magnetic moment as ion moving in the dipole magnetic mirror field. A semi-empirical model of the RC ion distribution in the magnetic equator is quoted to form the ion flux distribution shape at off-equatorial latitudes by mapping. For the concerned time interval, the two satellites of the TWINS flying in double Molnia orbits were located in nearly the same meridian plane at vantage points widely separated in magnetic local time, and both more than 5 RE geocentric distance from the Earth. The ENA data used in this study are differential fluxes averaged over 12 sweeps (corresponding to an interval of 16 min.) at different energy levels ranging from about 1 to 100 keV. The retrieved ion distributions show that in total the main part of the RC is located in the region with L value larger than 4, tending to increase at larger L. It reveals that there are two distinct dominant energy bands at which the ion fluxes are significantly larger magnitude than at other energy levels, one is at lower level around 2 keV and the other at higher level of 30-100 keV. Furthermore, it is very interesting that the peak fluxes of the RC ions at the two energy bands occurred in different magnetic local time, low energy ions appear preferentially in after midnight, while the higher energy ions mainly distributed around midnight and pre-midnight. This new profile is worthy of further study and needs to be demonstrated by more cases.

  13. Energy-level and optical properties of nitrogen doped TiO2: An experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    González-Borrero, P. P.; Bernabé, H. S.; Astrath, N. G. C.; Bento, A. C.; Baesso, M. L.; Castro Meira, M. V.; de Almeida, J. S.; Ferreira da Silva, A.

    2011-11-01

    Photoacoustic spectroscopy was used to study nitrogen-doped titanium dioxide film. The energy positions of defect and impurity centre levels are reported. The energy levels were obtained using the excitation method and the mechanisms of the photoacoustic signal generation are discussed. The visible light absorption of the yellow film was explained considering electronic transitions between localized states within the band gap and the transitions from these states into the conduction band. Moreover, first principles calculations revealed that nitrogen doping and oxygen vacancies in titanium dioxide induce defect levels within the gap which account for the absorption in the visible light.

  14. Ab initio ground-state potential energy function and vibration-rotation energy levels of imidogen, NH.

    PubMed

    Koput, Jacek

    2015-06-30

    The accurate ground-state potential energy function of imidogen, NH, has been determined from ab initio calculations using the multireference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to octuple-zeta quality. The importance of several effects, including electron correlation beyond the MR-ACPF level of approximation, the scalar relativistic, adiabatic, and nonadiabatic corrections were discussed. Along with the large one-particle basis set, all of these effects were found to be crucial to attain "spectroscopic" accuracy of the theoretical predictions of vibration-rotation energy levels of NH.

  15. Positronium energy levels at order m α7 : Product contributions in the two-photon-annihilation channel

    NASA Astrophysics Data System (ADS)

    Adkins, Gregory S.; Tran, Lam M.; Wang, Ruihan

    2016-05-01

    Ongoing improvements in the measurement of positronium transition intervals motivate the calculation of the O (m α7) corrections to these intervals. In this work we focus on corrections to the spin-singlet parapositronium energies involving virtual annihilation to two photons in an intermediate state. We have evaluated all contributions to the positronium S -state energy levels that can be written as the product of a one-loop correction on one side of the annihilation event and another one-loop correction on the other side. These effects contribute Δ E =-0.561971 (25 ) m α7/π3 to the parapositronium ground-state energy.

  16. Energy levels, Auger branching ratios, and radiative rates of the core-excited states of B-like carbon

    SciTech Connect

    Sun Yan; Gou Bingcong; Chen Feng

    2011-09-28

    Energy levels, Auger branching ratios, and radiative rates of the core-excited states of B-like carbon are calculated by the saddle-point variation and saddle-point complex-rotation methods. Relativistic and mass polarization corrections are included using first-order perturbation theory. Calculated Auger channel energies and branching ratios are used to identify high-resolution Auger spectrum in the 300-keV C{sup +}{yields} CH{sub 4} collision experiment. It is found that Auger decay of these five-electron core-excited states gives significant contributions to Auger spectrum in the range of 238-280 eV.

  17. On Some Numerical Dissipation Schemes

    NASA Technical Reports Server (NTRS)

    Swanson, R. C.; Radespiel, R.; Turkel, E.

    1998-01-01

    Several schemes for introducing an artificial dissipation into a central difference approximation to the Euler and Navier Stokes equations are considered. The focus of the paper is on the convective upwind and split pressure (CUSP) scheme, which is designed to support single interior point discrete shock waves. This scheme is analyzed and compared in detail with scalar dissipation and matrix dissipation (MATD) schemes. Resolution capability is determined by solving subsonic, transonic, and hypersonic flow problems. A finite-volume discretization and a multistage time-stepping scheme with multigrid are used to compute solutions to the flow equations. Numerical solutions are also compared with either theoretical solutions or experimental data. For transonic airfoil flows the best accuracy on coarse meshes for aerodynamic coefficients is obtained with a simple MATD scheme. The coarse-grid accuracy for the original CUSP scheme is improved by modifying the limiter function used with the scheme, giving comparable accuracy to that obtained with the MATD scheme. The modifications reduce the background dissipation and provide control over the regions where the scheme can become first order.

  18. Energy level alignment at the interface of NPB/HAT-CN/graphene for flexible organic light-emitting diodes

    NASA Astrophysics Data System (ADS)

    Oh, Eonseok; Park, Soohyung; Jeong, Junkyeong; Kang, Seong Jun; Lee, Hyunbok; Yi, Yeonjin

    2017-01-01

    Graphene is highly promising as an electrode for flexible optoelectronic devices due to its excellent conductivity and transparency. However, it is necessary to tailor its work function with a charge injection layer in order to obtain favorable energy level alignment for efficient charge injection. An adequate charge injection layer can only be chosen with the understanding of the interfacial electronic structure between a charge transport layer and an electrode. In this study, we investigated the energy level alignment of N,N‧-diphenyl-1,1‧-biphenyl-4,4‧-diamine (NPB)/hexaazatriphenylene hexacarbonitrile (HAT-CN)/graphene using in situ ultraviolet and X-ray photoelectron spectroscopy measurements. The effective work function of graphene was significantly increased by 0.94 eV by the HAT-CN hole injection layer (HIL) due to the interface dipole formation. In addition, the charge generation barrier (CGB) between NPB and HAT-CN, which plays a decisive role in charge injection efficiency with a charge generation HIL, was measured to be 0.66 eV. This CGB on graphene is the same as the CGBs on other electrodes, and smaller than that of the widely-used MoO3 HIL. Therefore, HAT-CN could be a promising HIL for efficient flexible organic light-emitting diodes with a graphene anode.

  19. Probing the Crystal Structure, Composition-Dependent Absolute Energy Levels, and Electrocatalytic Properties of Silver Indium Sulfide Nanostructures.

    PubMed

    Saji, Pintu; Ganguli, Ashok K; Bhat, Mohsin A; Ingole, Pravin P

    2016-04-18

    The absolute electronic energy levels in silver indium sulfide (AIS) nanocrystals (NCs) with varying compositions and crystallographic phases have been determined by using cyclic voltammetry. Different crystallographic phases, that is, metastable cubic, orthorhombic, monoclinic, and a mixture of cubic and orthorhombic AIS NCs, were studied. The band gap values estimated from the cyclic voltammetry measurements match well with the band gap values calculated from the diffuse reflectance spectra measurements. The AIS nanostructures were found to show good electrocatalytic activity towards the hydrogen evolution reaction (HER). Our results clearly establish that the electronic and electrocatalytic properties of AIS NCs are strongly sensitive to the composition and crystal structure of AIS NCs. Monoclinic AIS was found to be the most active HER electrocatalyst, with electrocatalytic activity that is almost comparable to the MoS2 -based nanostructures reported in the literature, whereas cubic AIS was observed to be the least active of the studied crystallographic phases and compositions. In view of the HER activity and electronic band structure parameters observed herein, we hypothesize that the Fermi energy level of AIS NCs is an important factor that decides the electrocatalytic efficiency of these nanocomposites. The work presented herein, in addition to being the first of its kind regarding the composition and phase-dependence of electrochemical aspects of AIS NCs, also presents a simple solvothermal method for the synthesis of different crystallographic phases with various Ag/In molar ratios.

  20. Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

    SciTech Connect

    Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S.; Strange, Mikkel; Solomon, Gemma C.

    2013-11-14

    We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.

  1. Quantum Monte Carlo Characterization of Excited States and Energy-Level Alignment of Oligomer/Quantum-Dot Interfaces

    NASA Astrophysics Data System (ADS)

    Dubois, Jonathan; Lee, Donghwa; Kanai, Yosuke

    2013-03-01

    Charge separation of excitons in materials is one of the most important physical processes to utilize the solar energy in diverse devices including solar cells and photo-catalysts. Heterogeneous interfaces with the so-called type-II character are often employed to infer the interfacial charge transfer in this context. As a simple criterion for designing such an interface, the energy alignment of the quasi-particle states together with the exciton binding energy of electron-donating materials is often discussed in the literature. However, an accurate description of the effect of exciton binding at the interface has not been investigated extensively. Although density functional theory (DFT) is a powerful method to investigate various electronic properties of materials, incomplete description of many-body interactions can lead to an incorrect interpretation of the energy level alignment. While Many-Body Perturbation Theory and Quantum Monte Carlo are promising in this context, much more work is necessary to assess how well these methods perform in practice. In this talk, we will discuss our preliminary results using diffusion Quantum Monte Carlo to calculate the excited states and energy-level alignment at an Oligomer/Quantum-Dot interface - a system that is often discussed in context of solar energy conversion. This work is Prepared by LLNL under Contract DE-AC52-07NA27344.

  2. Dialkylthio Substitution: An Effective Method to Modulate the Molecular Energy Levels of 2D-BDT Photovoltaic Polymers.

    PubMed

    Yao, Huifeng; Zhang, Hao; Ye, Long; Zhao, Wenchao; Zhang, Shaoqing; Hou, Jianhui

    2016-02-17

    Dialkylthio-substituted thienyl-benzodithiophene (BDT-DST) was designed and synthesized as a building block to modulate the molecular levels of the conjugated polymers, and three copolymers named PDST-BDD, PDST-TT and PDST-DPP were prepared and applied in polymer solar cells (PSCs). Theoretical calculations and electrochemical cyclic voltammetry (CV) measurement suggested that the dialkylthio group could decrease the molecular energy levels of the resulting polymers distinctly. The open-circuit voltage (VOC) of PSC devices based on PDST-BDD, PDST-TT, and PDST-DPP are as high as 1.0, 0.98, and 0.88 V, respectively, which are ∼0.15 V higher than those of the corresponding alky-substituted analogues. Moreover, the influence of the dialkylthio group on the absorption spectra, crystalline properties, hole mobilities, and blend morphologies of the polymers was also investigated. The results indicate that the dialkythio substitution is an effective method to modulate the molecular energy levels and that the BDT-DST unit has potential for constructing high-efficiency photovoltaic polymers.

  3. Effects of dietary protein and energy levels on digestive enzyme activities and electrolyte composition in the small intestinal fluid of geese.

    PubMed

    Yang, Jing; Yang, Lin; Wang, Yongchang; Zhai, Shuangshuang; Wang, Shenshen; Yang, Zhipeng; Wang, Wence

    2017-02-01

    The present study was conducted to evaluate the effects of dietary protein and energy levels on digestive enzymes and electrolyte composition in jejunum of geese. A 3×3 factorial and completely randomized design was adopted with three protein levels and three energy levels. The experiment included four replicates for each treatment, and three geese for each replicate. Isovolumetric supernate from centrifugal jejuna fluid were mixed in each replicate. Activities of digestive enzymes and ions were analyzed. The results showed trypsin and chymotrypsin activities were significantly increased with increasing of dietary protein and energy levels (P<0.05). The concentrations of Ca(2+) and pH value were significantly decreased by increased dietary protein and energy levels. However, no significant differences were found for the activities of amylase and cellulase, as well as the concentration of Na(+) among groups with different protein and energy levels. In conclusion, digesta enzymes and electrolytes in the small intestine adapted to the protein and energy levels. The activities of protease, rather than amylase and cellulase were induced with increasing of protein and energy levels. The imbalance of positive and negative ions was possibly adjusted by the fluctuant concentrations of K(+) , Cl(-) and Ca(2+) for maintaining normal physiological function.

  4. Electronic energy level and intensity correlations in the spectra of the trivalent actinide aquo ions. III. Bk/sup 3 +/

    SciTech Connect

    Carnall, W.T.; Beitz, J.V.; Crosswhite, H.

    1984-03-15

    The solution absorption spectrum of Bk/sup 3 +/(aquo) was measured and the observed band structure interpreted in terms of a free-ion energy level model. The band intensities were successfully analyzed using the Judd--Ofelt theory for transitions within the f/sup tsN/ configuration. Parameters of the theory were then used to compute fluorescence branching ratios from most probable fluorescing states, and an experimental search was successful in yielding evidence for a transition from one excited state to the ground state in D/sub 2/O solvent. Absorption bands attributed to f ..-->.. d transitions were observed and an interpretation of the electronic structure is presented. Band intensities were compared to those observed for Tb/sup 3 +/(aquo).

  5. Energy levels, radiative rates and lifetimes for transitions in Br-like ions with 38 ⩽ Z ⩽ 42

    NASA Astrophysics Data System (ADS)

    Aggarwal, Kanti M.; Keenan, Francis P.

    2014-12-01

    Energy levels and radiative rates for transitions in five Br-like ions (Sr IV, Y V, Zr VI, Nb VII and Mo VIII) are calculated with the general-purpose relativistic atomic structure package (grasp). Extensive configuration interaction has been included and results are presented among the lowest 31 levels of the 4s24p5, 4s24p44d and 4s4p6 configurations. Lifetimes for these levels have also been determined, although unfortunately no measurements are available with which to compare. However, recently theoretical results have been reported by Singh et al (2013 Phys. Scr. 88 035301) using the same grasp code. But their reported data for radiative rates and lifetimes cannot be reproduced and show discrepancies of up to five orders of magnitude with the present calculations.

  6. Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy.

    PubMed

    Vázquez, Juana; Harding, Michael E; Stanton, John F; Gauss, Jürgen

    2011-05-10

    A variational method for the calculation of low-lying vibrational energy levels of molecules with small amplitude vibrations is presented. The approach is based on the Watson Hamiltonian in rectilinear normal coordinates and characterized by a quasi-analytic integration over the kinetic energy operator (KEO). The KEO beyond the harmonic approximation is represented by a Taylor series in terms of the rectilinear normal coordinates around the equilibrium configuration. This formulation of the KEO enables its extension to arbitrary order until numerical convergence is reached for those states describing small amplitude motions and suitably represented with a rectilinear system of coordinates. A Gauss-Hermite quadrature grid representation of the anharmonic potential is used for all the benchmark examples presented. Results for a set of molecules with linear and nonlinear configurations, i.e., CO2, H2O, and formyl fluoride (HFCO), illustrate the performance of the method and the versatility of our implementation.

  7. Electric-field induced quantum broadening of the characteristic energy level of traps in semiconductors and oxides

    NASA Astrophysics Data System (ADS)

    Mohammed, Mazharuddin; Verhulst, Anne S.; Verreck, Devin; Van de Put, Maarten; Simoen, Eddy; Sorée, Bart; Kaczer, Ben; Degraeve, Robin; Mocuta, Anda; Collaert, Nadine; Thean, Aaron; Groeseneken, Guido

    2016-12-01

    The trap-assisted tunneling (TAT) current in tunnel field-effect transistors (TFETs) is one of the crucial factors degrading the sub-60 mV/dec sub-threshold swing. To correctly predict the TAT currents, an accurate description of the trap is required. Since electric fields in TFETs typically reach beyond 106 V/cm, there is a need to quantify the impact of such high field on the traps. We use a quantum mechanical implementation based on the modified transfer matrix method to obtain the trap energy level. We present the qualitative impact of electric field on different trap configurations, locations, and host materials, including both semiconductors and oxides. We determine that there is an electric-field related trap level shift and level broadening. We find that these electric-field induced quantum effects can enhance the trap emission rates.

  8. Molecular design of photovoltaic materials for polymer solar cells: toward suitable electronic energy levels and broad absorption.

    PubMed

    Li, Yongfang

    2012-05-15

    Bulk heterojunction (BHJ) polymer solar cells (PSCs) sandwich a blend layer of conjugated polymer donor and fullerene derivative acceptor between a transparent ITO positive electrode and a low work function metal negative electrode. In comparison with traditional inorganic semiconductor solar cells, PSCs offer a simpler device structure, easier fabrication, lower cost, and lighter weight, and these structures can be fabricated into flexible devices. But currently the power conversion efficiency (PCE) of the PSCs is not sufficient for future commercialization. The polymer donors and fullerene derivative acceptors are the key photovoltaic materials that will need to be optimized for high-performance PSCs. In this Account, I discuss the basic requirements and scientific issues in the molecular design of high efficiency photovoltaic molecules. I also summarize recent progress in electronic energy level engineering and absorption spectral broadening of the donor and acceptor photovoltaic materials by my research group and others. For high-efficiency conjugated polymer donors, key requirements are a narrower energy bandgap (E(g)) and broad absorption, relatively lower-lying HOMO (the highest occupied molecular orbital) level, and higher hole mobility. There are three strategies to meet these requirements: D-A copolymerization for narrower E(g) and lower-lying HOMO, substitution with electron-withdrawing groups for lower-lying HOMO, and two-dimensional conjugation for broad absorption and higher hole mobility. Moreover, better main chain planarity and less side chain steric hindrance could strengthen π-π stacking and increase hole mobility. Furthermore, the molecular weight of the polymers also influences their photovoltaic performance. To produce high efficiency photovoltaic polymers, researchers should attempt to increase molecular weight while maintaining solubility. High-efficiency D-A copolymers have been obtained by using benzodithiophene (BDT), dithienosilole

  9. Chaotic communication scheme with multiplication

    NASA Astrophysics Data System (ADS)

    Bobreshov, A. M.; Karavaev, A. A.

    2007-05-01

    A new scheme of data transmission with nonlinear admixing is described, in which the two mutually inverse operations (multiplication and division) ensure multiplicative mixing of the informative and chaotic signals that provides a potentially higher degree of security. A special feature of the proposed scheme is the absence of limitations (related to the division by zero) imposed on the types of informative signals.

  10. Growth and development of Leghorn pullets subjected to abrupt changes in environmental temperature and dietary energy level.

    PubMed

    Leeson, S; Caston, L J

    1991-08-01

    Four trials were conducted to note the response of pullets to changes in environmental temperature and energy level at 56 days of age. In each trial, birds were fed diets providing either 2,500 or 3,000 kcal ME/kg throughout rearing, or with a single diet change from 2,500 to 3,000 and 3,000 to 2,500 kcal ME/kg occurring at 56 days. Each of the four diet scenarios was tested with six replicate caged groups each containing 10 pullets. In Trials 1 and 2 environmental temperature was maintained at 18 and 30 C, respectively, to 126 days. In Trials 3 and 4, temperature was changed at 56 days from 18 to 30 C and 30 to 18 C, respectively. Regardless of environmental temperature conditions, diet change per se had minimal effect on growth and development. Rather dietary energy level used from 56 to 126 days had the greatest effect on growth, with birds fed the highest energy content diet generally being heaviest. However, this effect was not significant (P greater than .05) in all trials, which is probably related to a lack of effect on energy intake under such conditions. Final body weight was more closely associated with energy intake than with protein intake and energy intake was maximized when high-energy diets were used after 56 days of age. Consumption of high-energy diets after 56 days, regardless of trial conditions, always resulted in increased carcass fat content at 126 days. It was concluded that abrupt and major changes in environmental temperature or dietary energy as used in these trials have little deleterious effect on pullet development. Conditions prevailing during later stages of growth have a far greater effect than changes per se in these parameters.

  11. A new flux splitting scheme

    NASA Technical Reports Server (NTRS)

    Liou, Meng-Sing; Steffen, Christopher J., Jr.

    1991-01-01

    A new flux splitting scheme is proposed. The scheme is remarkably simple and yet its accuracy rivals and in some cases surpasses that of Roe's solver in the Euler and Navier-Stokes solutions performed in this study. The scheme is robust and converges as fast as the Roe splitting. An approximately defined cell-face advection Mach number is proposed using values from the two straddling cells via associated characteristic speeds. This interface Mach number is then used to determine the upwind extrapolation for the convective quantities. Accordingly, the name of the scheme is coined as Advection Upstream Splitting Method (AUSM). A new pressure splitting is introduced which is shown to behave successfully, yielding much smoother results than other existing pressure splittings. Of particular interest is the supersonic blunt body problem in which the Roe scheme gives anomalous solutions. The AUSM produces correct solutions without difficulty for a wide range of flow conditions as well as grids.

  12. Hydrostatic pressure and temperature effects on the electronic energy levels of a spherical quantum dot placed at the center of a nano-wire

    NASA Astrophysics Data System (ADS)

    Safarpour, Gh.; Moradi, M.; Barati, M.

    2012-10-01

    The effect of pressure and temperature on the electronic structure of an InAs spherical quantum dot located at the center of a GaAs cylindrical nano-wire have been determined using finite element method, within the effective mass approximation. The energy levels and transition energies are numerically calculated as a function of the dot radius, pressure and temperature. It is shown that the pressure and temperature effects are significant and should be considered in the study of low-dimensional semiconducting systems. The results show that; energy levels (i) decrease as the dot radius increases (ii) decrease as the pressure increases and (iii) increase as the temperature increases. For very small dot radii, the energy levels show unusual behavior, such that the energy levels increase as the pressure increases. We also found that the transition energy (i) increases as the dot size decreases (ii) increases as the pressure increases and (iii) decreases as the temperature increases.

  13. Relativistic Many-body Moller-Plesset Perturbation Theory Calculations of the Energy Levels and Transition Probabilities in Na- to P-like Xe Ions

    SciTech Connect

    Vilkas, M J; Ishikawa, Y; Trabert, E

    2007-03-27

    Relativistic multireference many-body perturbation theory calculations have been performed on Xe{sup 43+}-Xe{sup 39+} ions, resulting in energy levels, electric dipole transition probabilities, and level lifetimes. The second-order many-body perturbation theory calculation of energy levels included mass shifts, frequency-dependent Breit correction and Lamb shifts. The calculated transition energies and E1 transition rates are used to present synthetic spectra in the extreme ultraviolet range for some of the Xe ions.

  14. Relaxation schemes for Chebyshev spectral multigrid methods

    NASA Technical Reports Server (NTRS)

    Kang, Yimin; Fulton, Scott R.

    1993-01-01

    Two relaxation schemes for Chebyshev spectral multigrid methods are presented for elliptic equations with Dirichlet boundary conditions. The first scheme is a pointwise-preconditioned Richardson relaxation scheme and the second is a line relaxation scheme. The line relaxation scheme provides an efficient and relatively simple approach for solving two-dimensional spectral equations. Numerical examples and comparisons with other methods are given.

  15. Energy Levels and Intensity Parameters of Ho3(+) Ions in Y3Al5O12 and Lu3Al5O12

    NASA Technical Reports Server (NTRS)

    Walsh, Brian M.; Grew, Gary W.; Barnes, Norman P.

    2006-01-01

    The energy levels of the trivalent lanthanide Ho(sup 3+) in Y3Al5O12 (YAG) and Lu3Al5O12 (LuAG) have been measured. The Stark split levels for the first nine Ho manifolds in these materials have been measured, and the results have been fit to a free ion plus crystal field Hamiltonian to generate a theoretical set of energy levels. Crystal field parameters were varied to determine the best fit between experimental and theoretical energy levels. The energy levels of Ho:LuAG are seen to be very similar to those in Ho:YAG. However, subtle changes resulting from replacing Y(sup 3+) with Lu(sup 3+) in the garnet crystal Y3Al5O12 result in different transition wavelengths in LuAG. This has implications for Ho (sup 5)I7yields (sup 5)I8 lasers operating at approximately 2.1 micrometers. Although the energy levels have been measured previously in Ho:YAG, they have not been measured in Ho:LuAG. A comparison of the energy levels in Ho:YAG measured here show some discrepancies with previous measurements. The consistency of the energy level placement between Ho:LuAG and Ho:YAG indicate that the earlier studies may have some errors in the assignments. Finally, a Judd-Ofelt analysis is performed on Ho:YAG and Ho:LuAG to determine the intensity parameters, and thus, the transition probabilities and branching ratios of the first eight excited manifolds.

  16. Energy-level structure and spectral analysis of Nd3+ in GdNbO4 crystal

    NASA Astrophysics Data System (ADS)

    Ding, Shoujun; Zhang, Qingli; Gao, Jinyun; Luo, Jianqiao; Liu, Wenpeng; Wang, XiaoFei; Sun, Guihua; Sun, Dunlu

    2017-02-01

    A detailed crystal-field splitting analysis is given for the 22 lowest-energy multiplet manifolds of Nd3+ (4f3) in GdNbO4 crystal. The absorption spectra obtained at room temperature, excitation spectra obtained at 8 K in the wavelength range of 280-900 nm, and emission spectra obtained between 8 K and room temperature in the wavelength range of 950-1420 nm are analyzed for transitions between individual energy (Stark) levels. Based on the excitation and absorption spectra, all of the 63 Stark levels associated with these manifolds are identified by transitions from the ground state Stark level 4I9/2 (Z1) to excited stark levels. Based on the emission spectra, the emitting stark level 4F3/2 (R1) to the stark levels in the manifolds of 4I9/2, 4I11/2 and 4I13/2 are obtained. The effective Judd-Ofelt parameters are calculated to be:6.126, 1.561, and 2.8071 × 10-20 cm2, respectively. All of the obtained energy level and spectroscopic parameters have great significance for the in-depth research of a new laser crystal of Nd:GdNbO4.

  17. Monitoring of the energy levels by heteroatom substitution to hexacene and controlling over singlet fission and photo-oxidative resistance.

    PubMed

    Sardar, Subhankar

    2017-03-08

    The singlet fission is a spin allowed and extremely fast internal conversion process involved in solar cell by which a photo-excited singlet exciton is splitted into two triplet ones. For effective singlet fission and to increase the efficiency of solar cell, designing of new molecules is an interesting area of research and our current interest. The silicon substituted oligocenes, commonly known as silaoligocenes, are found to be the efficient singlet fission material due to their special characteristics. We have shown the SF energy criteria satisfied by the singlet and triplet states of various silahexacene derivatives, and theoretically predicted whether such molecules exhibit fission properties or not. The fluorine atoms have been substituted to various positions of different silahexacenes to manipulate their singlet and triplet energy levels. As fluorine being the most electro-negative substituent, it is capable of lowering frontier molecular orbital energies effectively. Thus, the material can easily match SF energy criteria to compute the SF driving force or triplet-triplet annihilation possibility. The geometries, electronic structures, frontier molecular orbital energies, optimization of excited state and calculation of energies associated with fission process of the substituted hexacene are investigated with well known quantum mechanical methods.

  18. Reexamination of the Energy Levels of 15F by 14O + 1H ElasticResonance Scattering with BEARS

    SciTech Connect

    Guo, F.Q.; Powell, J.; Lee, D.W.; Leitner, D.; McMahan, M.A.; Moltz, D.M.; O'Neil, J.P.; Perajarvi, K.; Phair, L.; Ramsey, C.A.; Xu,X.J.; Cerny, Joseph

    2005-05-30

    The energy levels of 15F have been measured by the p(14O,p)14O reaction. The 120 MeV 14O radioactive ion beam was produced by the BEARS coupled cyclotron system at an intensity averaging 1x104 particles/second on target. Energy calibration was obtained using resonances from the p(14N,p)14N reaction. The two lowest resonances in 15F were fitted with an R-matrix calculation. The fit to the ground state had Jp = 1/2+ at 1.23+-0.05 MeV (width 0.5-0.84 MeV), and the first excited state was Jp=5/2+ at 2.81+-0.02 MeV (width 0.30+-0.06 MeV), both relative to the mass-energy of the proton and 14O. The 15F ground state energy supports the disappearance of the Z=8 proton magic number for odd Z, Tz=-3/2 nuclei.

  19. Intensity and Energy Level Analysis of the Vacuum Ultraviolet Spectrum of Four Times Ionize Nickel (Ni V)

    NASA Astrophysics Data System (ADS)

    Ward, Jacob Wolfgang; Nave, Gillian

    2016-01-01

    Recent measurements of four times ionized iron and nickel (Fe V & Ni V) wavelengths in the vacuum ultraviolet (VUV) have been taken using the National Institute for Standards and Technology (NIST) Normal Incidence Vacuum Spectrograph (NIVS) with a sliding spark light source with invar electrodes. The wavelengths observed in those measurements make use of high resolution photographic plates with the majority of observed lines having uncertainties of approximately 3mÅ. In addition to observations made with photographic plates, the same wavelength region was observed with phosphor image plates, which have been demonstrated to be accurate as a method of intensity calibration when used with a deuterium light source. This work will evaluate the use of phosphor image plates and deuterium lamps as an intensity calibration method for the Ni V spectrum in the 1200-1600Å region of the VUV. Additionally, by pairing the observed wavelengths of Ni V with accurate line intensities, it is possible to create an energy level optimization for Ni V providing high accuracy Ritz wavelengths. This process has previously been applied to Fe V and produced Ritz wavelengths that agreed with the above experimental observations.

  20. Energy level analysis of Np3+:LaCl3 and Np3+:LaBr3

    NASA Astrophysics Data System (ADS)

    Carnall, W. T.; Crosswhite, H.; Crosswhite, H. M.; Hessler, Jan P.; Edelstein, N.; Conway, J. G.; Shalimoff, G. V.; Sarup, R.

    1980-05-01

    The polarized absorption and fluorescence spectra of 0.01-5% Np3+ doped into single-crystal LaCl3 were measured at moderate and high resolution in the range to 50 000 cm-1 at 298, 77, and 4 K. The 150 crystal field components identified were fit by a parametrized model which has previously been shown to provide an excellent account of the energy level structures observed for lanthanides doped into LaCl3. This constitutes the first successful evaluation of the crystal field interaction for an actinide ion in LaCl3 in which J mixing effects were explicitly included. The crystal field parameters for Np3+:LaCl3, B20=163, B40=-632, B60=-1625, and B66=1028, all in cm-1, were determined to be approximately twice as large as those for the analogous lanthanide, Pm3+:LaCl3. From analysis of Zeeman patterns in the fluorescence spectra, the ground state was found to be doubly degenerate, having crystal quantum numbers ±2 and a parallel splitting factor 0.17 LU (Lorentz unit).

  1. Level sequence and splitting identification of closely spaced energy levels by angle-resolved analysis of fluorescence light

    NASA Astrophysics Data System (ADS)

    Wu, Z. W.; Volotka, A. V.; Surzhykov, A.; Dong, C. Z.; Fritzsche, S.

    2016-06-01

    The angular distribution and linear polarization of the fluorescence light following the resonant photoexcitation is investigated within the framework of density matrix and second-order perturbation theory. Emphasis has been placed on "signatures" for determining the level sequence and splitting of intermediate (partially) overlapping resonances, if analyzed as a function of photon energy of incident light. Detailed computations within the multiconfiguration Dirac-Fock method have been performed, especially for the 1 s22 s22 p63 s ,Ji=1 /2 +γ1→(1s22 s 2 p63 s ) 13 p3 /2,J =1 /2 ,3 /2 →1 s22 s22 p63 s ,Jf=1 /2 +γ2 photoexcitation and subsequent fluorescence emission of atomic sodium. A remarkably strong dependence of the angular distribution and linear polarization of the γ2 fluorescence emission is found upon the level sequence and splitting of the intermediate (1s22 s 2 p63 s ) 13 p3 /2,J =1 /2 ,3 /2 overlapping resonances owing to their finite lifetime (linewidth). We therefore suggest that accurate measurements of the angular distribution and linear polarization might help identify the sequence and small splittings of closely spaced energy levels, even if they cannot be spectroscopically resolved.

  2. Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations

    NASA Astrophysics Data System (ADS)

    Sun, Lipeng; Hase, William L.

    2010-07-01

    Quasiclassical trajectory calculations are compared, with classical and Wigner sampling of transition state (TS) energy levels, for C2H5F≠→HF+C2H4 product energy partitioning and [Cl⋯CH3⋯Cl]- central barrier dynamics. The calculations with Wigner sampling are reported here for comparison with the previously reported calculations with classical sampling [Y. J. Cho et al., J. Chem. Phys. 96, 8275 (1992); L. Sun and W. L. Hase, J. Chem. Phys. 121, 8831 (2004)]. The C2H5F≠ calculations were performed with direct dynamics at the MP2/6-31G∗ level of theory. Classical and Wigner sampling give post-transition state dynamics, for these two chemical systems, which are the same within statistical uncertainties. This is a result of important equivalences in these two sampling methods for selecting initial conditions at a TS. In contrast, classical and Wigner sampling often give different photodissociation dynamics [R. Schinke, J. Phys. Chem. 92, 3195 (1988)]. Here the sampling is performed for a vibrational state of the ground electronic state potential energy surface (PES), which is then projected onto the excited electronic state's PES. Differences between the ground and the excited PESs may give rise to substantially different excitations of the vibrational and dissociative coordinates on the excited state PES by classical and Wigner sampling, resulting in different photodissociation dynamics.

  3. Extrapolation of G0W0 energy levels from small basis sets for elements from H to Cl

    NASA Astrophysics Data System (ADS)

    Zhu, Tong; Blum, Volker

    G0W0 calculations based on orbitals from a density-functional theory reference are widely used to predict carrier levels in molecular and inorganic materials. Their computational feasibility, however, is limited by the need to evaluate slow-converging sums over unoccupied states, requiring large basis sets paired with unfavorable scaling exponents to evaluate the self-energy. In the quantum chemistry literature, complete basis set (CBS) extrapolation strategies have been used successfully to overcome this problem for total energies. We here apply the principle of basis set extrapolation to G0W0 energy levels. For a set of 49 small molecules and clusters containing the elements H, Li through F, and Na through Cl, we test established extrapolation strategies based on Dunning's correlation-consistent (cc) basis sets (aug)-cc-pVNZ (N=2-5), as well as numeric atom-centered NAO-VCC-nZ (n=2-5) basis sets in the FHI-aims all-electron code. For the occupied and lowest unoccupied levels, different extrapolation strategies agree within +/-50 meV based on large 4Z and 5Z basis sets. We show that extrapolation based on much smaller 2Z and 3Z basis sets with largest errors +/- 100 meV based on a refinement of the NAO-VCC-nZ basis sets.

  4. High resolution schemes for hyperbolic conservation laws

    NASA Technical Reports Server (NTRS)

    Harten, A.

    1983-01-01

    A class of new explicit second order accurate finite difference schemes for the computation of weak solutions of hyperbolic conservation laws is presented. These highly nonlinear schemes are obtained by applying a nonoscillatory first order accurate scheme to an appropriately modified flux function. The so-derived second order accurate schemes achieve high resolution while preserving the robustness of the original nonoscillatory first order accurate scheme. Numerical experiments are presented to demonstrate the performance of these new schemes.

  5. Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

    NASA Astrophysics Data System (ADS)

    Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.

    2017-03-01

    The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. In this work, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. Our approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.

  6. Application of the generalized Euler series transformation for calculation of vibration-rotation energy levels of diatomic molecules

    NASA Astrophysics Data System (ADS)

    Kruglova, T. V.

    2004-01-01

    The detailed spectroscope information about highly excited molecules and radicals such us as H+3, H2, HI, H2O, CH2 is needed for a number of applications in the field of laser physics, astrophysics and chemistry. Studies of highly excited molecular vibration-rotation states face several problems connected with slowly convergence or even divergences of perturbation expansions. The physical reason for a perturbation expansion divergence is the large amplitude motion and strong vibration-rotation coupling. In this case one needs to use the special method of series summation. There were a number of papers devoted to this problem: papers 1-10 in the reference list are only example of studies on this topic. The present report is aimed at the application of GET method (Generalized Euler Transformation) to the diatomic molecule. Energy levels of a diatomic molecule is usually represented as Dunham series on rotational J(J+1) and vibrational (V+1/2) quantum numbers (within the perturbation approach). However, perturbation theory is not applicable for highly excited vibration-rotation states because the perturbation expansion in this case becomes divergent. As a consequence one need to use special method for the series summation. The Generalized Euler Transformation (GET) is known to be efficient method for summing of slowly convergent series, it was already used for solving of several quantum problems Refs.13 and 14. In this report the results of Euler transformation of diatomic molecule Dunham series are presented. It is shown that Dunham power series can be represented of functional series that is equivalent to its partial summation. It is also shown that transformed series has the butter convergent properties, than the initial series.

  7. Expression of Arabidopsis FCS-Like Zinc finger genes is differentially regulated by sugars, cellular energy level, and abiotic stress.

    PubMed

    Jamsheer K, Muhammed; Laxmi, Ashverya

    2015-01-01

    Cellular energy status is an important regulator of plant growth, development, and stress mitigation. Environmental stresses ultimately lead to energy deficit in the cell which activates the SNF1-RELATED KINASE 1 (SnRK1) signaling cascade which eventually triggering a massive reprogramming of transcription to enable the plant to survive under low-energy conditions. The role of Arabidopsis thaliana FCS-Like Zinc finger (FLZ) gene family in energy and stress signaling is recently come to highlight after their interaction with kinase subunits of SnRK1 were identified. In a detailed expression analysis in different sugars, energy starvation, and replenishment series, we identified that the expression of most of the FLZ genes is differentially modulated by cellular energy level. It was found that FLZ gene family contains genes which are both positively and negatively regulated by energy deficit as well as energy-rich conditions. Genetic and pharmacological studies identified the role of HEXOKINASE 1- dependent and energy signaling pathways in the sugar-induced expression of FLZ genes. Further, these genes were also found to be highly responsive to different stresses as well as abscisic acid. In over-expression of kinase subunit of SnRK1, FLZ genes were found to be differentially regulated in accordance with their response toward energy fluctuation suggesting that these genes may work downstream to the established SnRK1 signaling under low-energy stress. Taken together, the present study provides a conceptual framework for further studies related to SnRK1-FLZ interaction in relation to sugar and energy signaling and stress response.

  8. Optimal probabilistic dense coding schemes

    NASA Astrophysics Data System (ADS)

    Kögler, Roger A.; Neves, Leonardo

    2017-04-01

    Dense coding with non-maximally entangled states has been investigated in many different scenarios. We revisit this problem for protocols adopting the standard encoding scheme. In this case, the set of possible classical messages cannot be perfectly distinguished due to the non-orthogonality of the quantum states carrying them. So far, the decoding process has been approached in two ways: (i) The message is always inferred, but with an associated (minimum) error; (ii) the message is inferred without error, but only sometimes; in case of failure, nothing else is done. Here, we generalize on these approaches and propose novel optimal probabilistic decoding schemes. The first uses quantum-state separation to increase the distinguishability of the messages with an optimal success probability. This scheme is shown to include (i) and (ii) as special cases and continuously interpolate between them, which enables the decoder to trade-off between the level of confidence desired to identify the received messages and the success probability for doing so. The second scheme, called multistage decoding, applies only for qudits ( d-level quantum systems with d>2) and consists of further attempts in the state identification process in case of failure in the first one. We show that this scheme is advantageous over (ii) as it increases the mutual information between the sender and receiver.

  9. Nonlinear Secret Image Sharing Scheme

    PubMed Central

    Shin, Sang-Ho; Yoo, Kee-Young

    2014-01-01

    Over the past decade, most of secret image sharing schemes have been proposed by using Shamir's technique. It is based on a linear combination polynomial arithmetic. Although Shamir's technique based secret image sharing schemes are efficient and scalable for various environments, there exists a security threat such as Tompa-Woll attack. Renvall and Ding proposed a new secret sharing technique based on nonlinear combination polynomial arithmetic in order to solve this threat. It is hard to apply to the secret image sharing. In this paper, we propose a (t, n)-threshold nonlinear secret image sharing scheme with steganography concept. In order to achieve a suitable and secure secret image sharing scheme, we adapt a modified LSB embedding technique with XOR Boolean algebra operation, define a new variable m, and change a range of prime p in sharing procedure. In order to evaluate efficiency and security of proposed scheme, we use the embedding capacity and PSNR. As a result of it, average value of PSNR and embedding capacity are 44.78 (dB) and 1.74t⌈log2⁡m⌉ bit-per-pixel (bpp), respectively. PMID:25140334

  10. Nonlinear secret image sharing scheme.

    PubMed

    Shin, Sang-Ho; Lee, Gil-Je; Yoo, Kee-Young

    2014-01-01

    Over the past decade, most of secret image sharing schemes have been proposed by using Shamir's technique. It is based on a linear combination polynomial arithmetic. Although Shamir's technique based secret image sharing schemes are efficient and scalable for various environments, there exists a security threat such as Tompa-Woll attack. Renvall and Ding proposed a new secret sharing technique based on nonlinear combination polynomial arithmetic in order to solve this threat. It is hard to apply to the secret image sharing. In this paper, we propose a (t, n)-threshold nonlinear secret image sharing scheme with steganography concept. In order to achieve a suitable and secure secret image sharing scheme, we adapt a modified LSB embedding technique with XOR Boolean algebra operation, define a new variable m, and change a range of prime p in sharing procedure. In order to evaluate efficiency and security of proposed scheme, we use the embedding capacity and PSNR. As a result of it, average value of PSNR and embedding capacity are 44.78 (dB) and 1.74t⌈log2 m⌉ bit-per-pixel (bpp), respectively.

  11. Effects of Anisotropic Parabolic Potential on the Energy Levels and Transition Frequency of Strong-Coupling Polaron in a Quantum Dot

    NASA Astrophysics Data System (ADS)

    Cai, Chun-Yu; Zhao, Cui-Lan; Xiao, Jing-Lin

    2013-07-01

    In the presence of a three-dimensional anisotropic parabolic potential (APP), the energy levels and the transition frequency between relevant levels of the strong-coupling polaron in a quantum dot (QD) are investigated by using the well-known Lee-Low-Pines (LLP) unitary transformation method and the Pekar type variational (PTV) method. The relations of the energy levels and the transition frequency with the electron-phonon (EP) coupling strength and the effective confinement lengths are derived. Numerical calculations show that the energy levels are decreasing functions of the EP coupling strength, whereas the transition frequency is an increasing one of it. And they are all increasing rapidly with decreasing the effective confinement lengths in different directions, which are showing the novel quantum size confining effect of the QD.

  12. The AMP-activated protein kinase AAK-2 links energy levels and insulin-like signals to lifespan in C. elegans

    PubMed Central

    Apfeld, Javier; O'Connor, Greg; McDonagh, Tom; DiStefano, Peter S.; Curtis, Rory

    2004-01-01

    Although limiting energy availability extends lifespan in many organisms, it is not understood how lifespan is coupled to energy levels. We find that the AMP:ATP ratio, a measure of energy levels, increases with age in Caenorhabditis elegans and can be used to predict life expectancy. The C. elegans AMP-activated protein kinase α subunit AAK-2 is activated by AMP and functions to extend lifespan. In addition, either an environmental stressor that increases the AMP:ATP ratio or mutations that lower insulin-like signaling extend lifespan in an aak-2-dependent manner. Thus, AAK-2 is a sensor that couples lifespan to information about energy levels and insulin-like signals. PMID:15574588

  13. One-qubit fingerprinting schemes

    SciTech Connect

    Beaudrap, J. Niel de

    2004-02-01

    Fingerprinting is a technique in communication complexity in which two parties (Alice and Bob) with large data sets send short messages to a third party (a referee), who attempts to compute some function of the larger data sets. For the equality function, the referee attempts to determine whether Alice's data and Bob's data are the same. In this paper, we consider the extreme scenario of performing fingerprinting where Alice and Bob both send either one bit (classically) or one qubit (in the quantum regime) messages to the referee for the equality problem. Restrictive bounds are demonstrated for the error probability of one-bit fingerprinting schemes, and show that it is easy to construct one-qubit fingerprinting schemes which can outperform any one-bit fingerprinting scheme. The author hopes that this analysis will provide results useful for performing physical experiments, which may help to advance implementations for more general quantum communication protocols.

  14. Relativistic many-body Moller-Plesset perturbation theory calculations of the energy levels and transition rates in Na-like to P-like Xe ions

    SciTech Connect

    Vilkas, Marius J.; Ishikawa, Yasuyuki; Traebert, Elmar

    2008-09-15

    Relativistic multireference many-body perturbation theory calculations have been performed for Xe{sup 43+} to Xe{sup 39+} ions, resulting in energy levels, electric dipole transition rates, and level lifetimes. The second-order many-body perturbation theory calculation of energy levels included mass shifts, the frequency-dependent Breit correction, and Lamb shifts. The calculated transition energies and E1 transition rates are used to present synthetic spectra in the extreme ultraviolet range for some of the Xe ions.

  15. Relativistic multireference Moller-Plesset perturbation theory calculations of the energy levels and transition probabilities in Ne-like xenon, tungsten, and uranium ions

    SciTech Connect

    Vilkas, Marius J.; Lopez-Encarnacion, Juan M.; Ishikawa, Yasuyuki

    2008-01-15

    Relativistic multireference many-body Moller-Plesset perturbation theory (MR-MP) calculations have been performed on neonlike xenon, tungsten, and uranium ions. The 2s{sup -1}nl and 2p{sup -1}nl (n {<=} 5, l {<=} 4) energy levels, lifetimes and transition probabilities are reported. The second-order MR-MP calculation of energy levels included mass shifts, frequency-dependent first-order Breit correction and Lamb shifts. The calculated transition energies are compared with other theoretical and experimental data. The synthetic radiative spectra is presented for different wavelength regions.

  16. Application of quasi-degenerate perturbation theory to the calculation of rotational energy levels of methane vibrational polyads

    SciTech Connect

    Cassam-Chenaï, P. Rousseau, G.; Ilmane, A.; Bouret, Y.; Rey, M.

    2015-07-21

    In previous works, we have introduced an alternative perturbation scheme to find approximate solutions of the spectral problem for the rotation-vibration molecular Hamiltonian. An important feature of our approach is that the zero order Hamiltonian is the direct product of a purely vibrational Hamiltonian with the identity on the rotational degrees of freedom. The convergence of our method for the methane vibrational ground state was very satisfactory and our predictions were quantitative. In the present article, we provide further details on the implementation of the method in the degenerate and quasi-degenerate cases. The quasi-degenerate version of the method is tested on excited polyads of methane, and the results are assessed with respect to a variational treatment. The optimal choice of the size of quasi-degenerate spaces is determined by a trade-off between speed of convergence of the perturbation series and the computational effort to obtain the effective super-Hamiltonian.

  17. Quantification of perfusion modes in terms of surplus hemodynamic energy levels in a simulated pediatric CPB model.

    PubMed

    Undar, Akif; Ji, Bingyang; Lukic, Branka; Zapanta, Conrad M; Kunselman, Allen R; Reibson, John D; Weiss, William J; Rosenberg, Gerson; Myers, John L

    2006-01-01

    The objective of this investigation was to compare pulsatile versus nonpulsatile perfusion modes in terms of surplus hemodynamic energy (SHE) levels during cardiopulmonary bypass (CPB) in a simulated neonatal model. The extracorporeal circuit consisted of a Jostra HL-20 heart-lung machine (for both pulsatile and nonpulsatile modes of perfusion), a Capiox Baby RX hollow-fiber membrane oxygenator, a Capiox pediatric arterial filter, 5 feet of arterial tubing and 6 feet of venous tubing with a quarter-inch diameter. The circuit was primed with a lactated Ringers solution. The systemic resistance of a pseudo-patient (mean weight, 3 kg) was simulated by placing a clamp at the end of the arterial line. The pseudo-patient was subjected to five pump flow rates in the 400 to 800 ml/min range. During pulsatile perfusion, the pump rate was kept constant at 120 bpm. Pressure waveforms were recorded at the preoxygenator, postoxygenator, and preaortic cannula sites. SHE was calculated by use of the following formula {SHE (ergs/cm) = 1,332 [((integral fpdt) / (integral fdt)) - Mean Arterial Pressure]} (f = pump flow and p = pressure). A total of 60 experiments were performed (n = 6 for nonpulsatile and n = 6 for pulsatile) at each of the five flow rates. A linear mixed-effects model, which accounts for the correlation among repeated measurements, was fit to the data to assess differences in SHE between flows, pumps, and sites. The Tukey multiple comparison procedure was used to adjust p values for post hoc pairwise comparisons. With a pump flow rate of 400 ml/min, pulsatile flow generated significantly higher surplus hemodynamic energy levels at the preoxygenator site (23,421 +/- 2,068 ergs/cm vs. 4,154 +/- 331 ergs/cm, p < 0.0001), the postoxygenator site (18,784 +/- 1,557 ergs/cm vs. 3,383 +/- 317 ergs/cm, p < 0.0001), and the precannula site (6,324 +/- 772 ergs/cm vs. 1,320 +/- 91 ergs/cm, p < 0.0001), compared with the nonpulsatile group. Pulsatile flow produced higher SHE

  18. A general discrete variable method to calculate vibrational energy levels of three- and four-atom molecules

    NASA Astrophysics Data System (ADS)

    Bramley, Matthew J.; Carrington, Tucker, Jr.

    1993-12-01

    We present a general variational method to calculate vibrational energy levels of polyatomic molecules without dynamical approximation. The method is based on a Lanczos algorithm, which does not require storage of the Hamiltonian matrix. The rate-determining step of each Lanczos iteration is the evaluation of the product of the matrix and a trial vector. We use simple product basis functions and write the Hamiltonian as a sum of factorizable terms. With n one-dimensional functions in each of f dimensions, the matrix-vector product requires no more than cnf+1 multiplications for a single term involving c coordinates. Choosing a (potential optimized) discrete variable representation (DVR) in each dimension, the potential energy matrix is diagonal. The rate-determining step is now the multiplication of a vector by the kinetic energy matrix and c is effectively (with rare exceptions) at most two. The nf+1 scaling holds for both diagonal and mixed second derivative operators. The method is directly applicable to any three-atom and any nonlinear four-atom molecule. We use a variety of coordinate systems (Jacobi, Radau, a hybrid of the two, and bond), for which the total number of factorizable terms in the exact kinetic energy operator is never large, to calculate very well-converged band origins of H2O up to 22 000 cm-1, of H+3 up to 18 000 cm-1, and of CH2O up to 5700 cm-1; and low-lying levels of H2O2. The results for CH2O are new, and those for H+3 clarify the causes of discrepancies in published work. The product basis results in very large matrices (up to 500 000×500 000 for four atoms), but the cost is within an order of magnitude of that of contracted-basis approaches using explicit diagonalization. While contracted basis approaches are molecule and Hamiltonian specific, it was possible to apply the DVR-Lanczos method to all the examples presented here with a single computer program. The principal advantage of our method is thus its generality, and in this

  19. On symmetric and upwind TVD schemes

    NASA Technical Reports Server (NTRS)

    Yee, H. C.

    1985-01-01

    A class of explicit and implicit total variation diminishing (TVD) schemes for the compressible Euler and Navier-Stokes equations was developed. They do not generate spurious oscillations across shocks and contact discontinuities. In general, shocks can be captured within 1 to 2 grid points. For the inviscid case, these schemes are divided into upwind TVD schemes and symmetric (nonupwind) TVD schemes. The upwind TVD scheme is based on the second-order TVD scheme. The symmetric TVD scheme is a generalization of Roe's and Davis' TVD Lax-Wendroff scheme. The performance of these schemes on some viscous and inviscid airfoil steady-state calculations is investigated. The symmetric and upwind TVD schemes are compared.

  20. Upwind Compact Finite Difference Schemes

    NASA Astrophysics Data System (ADS)

    Christie, I.

    1985-07-01

    It was shown by Ciment, Leventhal, and Weinberg ( J. Comput. Phys.28 (1978), 135) that the standard compact finite difference scheme may break down in convection dominated problems. An upwinding of the method, which maintains the fourth order accuracy, is suggested and favorable numerical results are found for a number of test problems.

  1. A New Improving Quantum Secret Sharing Scheme

    NASA Astrophysics Data System (ADS)

    Xu, Ting-Ting; Li, Zhi-Hui; Bai, Chen-Ming; Ma, Min

    2017-01-01

    An improving quantum secret sharing scheme (IQSS scheme) was introduced by Nascimento et al. (Phys. Rev. A 64, 042311 (2001)), which was analyzed by the improved quantum access structure. In this paper, we propose a new improving quantum secret sharing scheme, and more quantum access structures can be realized by this scheme than the previous one. For example, we prove that any threshold and hypercycle quantum access structures can be realized by the new scheme.

  2. A New Improving Quantum Secret Sharing Scheme

    NASA Astrophysics Data System (ADS)

    Xu, Ting-Ting; Li, Zhi-Hui; Bai, Chen-Ming; Ma, Min

    2017-04-01

    An improving quantum secret sharing scheme (IQSS scheme) was introduced by Nascimento et al. (Phys. Rev. A 64, 042311 (2001)), which was analyzed by the improved quantum access structure. In this paper, we propose a new improving quantum secret sharing scheme, and more quantum access structures can be realized by this scheme than the previous one. For example, we prove that any threshold and hypercycle quantum access structures can be realized by the new scheme.

  3. Tunneling splittings in vibronic energy levels of CD3F+ (X∼2 E) studied by high resolution photoelectron spectroscopy and ab initio calculation

    NASA Astrophysics Data System (ADS)

    Dai, Zuyang; Sun, Wei; Wang, Jia; Mo, Yuxiang

    2015-05-01

    The energy levels of CD3F+ (X∼2 E) have been measured up to 1400 cm-1 above the ground vibrational state using the one-photon zero-kinetic energy photoelectron (ZEKE) spectroscopic method. The spin-vibronic energy levels have also been calculated using an ab initio diabatic model. The potential energy surfaces of CD3F+ were calculated from those of CH3F+ using a transformation of the normal coordinates. The calculations show that tunneling splittings of vibrational energy levels exist due to the three equivalent wells caused by the linear-plus-strong quadratic Jahn-Teller coupling. The splittings are smaller than those in CH3F+. The experimental spectrum was assigned based on the fundamental vibrational modes calculated at the energy minimum. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The tunneling splitting pairs for the fundamental vibrations related to the CD3 rock were observed. The first adiabatic ionization energy was determined as 101 534 ± 3 cm-1 or 12.5886 ± 0.0004 eV.

  4. Torsional energy levels of CH₃OH⁺/CH₃OD⁺/CD₃OD⁺ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations.

    PubMed

    Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

    2014-10-14

    The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.

  5. IUPAC critical evaluation of the rotational-vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

    NASA Astrophysics Data System (ADS)

    Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Császár, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.; Al Derzi, Afaf R.; Fábri, Csaba; Fazliev, Alexander Z.; Furtenbacher, Tibor; Gordon, Iouli E.; Lodi, Lorenzo; Mizus, Irina I.

    2013-03-01

    This is the third of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, and energy levels, with associated critically reviewed labels and uncertainties, for all the main isotopologues of water. This paper presents experimental line positions, experimental-quality energy levels, and validated labels for rotational-vibrational transitions of the most abundant isotopologue of water, H216O. The latest version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) line-inversion procedure is used to determine the rovibrational energy levels of the electronic ground state of H216O from experimentally measured lines, together with their self-consistent uncertainties, for the spectral region up to the first dissociation limit. The spectroscopic network of H216O containstwo components, an ortho (o) and a para (p) one. For o-H216O and p-H216O, experimentally measured, assigned, and labeled transitions were analyzed from more than 100 sources. The measured lines come from one-photon spectra recorded at room temperature in absorption, from hot samples with temperatures up to 3000 K recorded in emission, and from multiresonance excitation spectra which sample levels up to dissociation. The total number of transitions considered is 184 667 of which 182 156 are validated: 68 027 between para states and 114 129 ortho ones. These transitions give rise to 18 486 validated energy levels, of which 10 446 and 8040 belong to o-H216O and p-H216O, respectively. The energy levels, including their labeling with approximate normal-mode and rigid-rotor quantum numbers, have been checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators as well as against previous compilations of energy levels. The extensive list of MARVEL lines and levels obtained are deposited in the supplementary data of this paper, as well as in a distributed information system

  6. Synergy of W18O49 and polyaniline for smart supercapacitor electrode integrated with energy level indicating functionality.

    PubMed

    Tian, Yuyu; Cong, Shan; Su, Wenming; Chen, Hongyuan; Li, Qingwen; Geng, Fengxia; Zhao, Zhigang

    2014-01-01

    Supercapacitors are important energy storage technologies in fields such as fuel-efficient transport and renewable energy. State-of-the-art supercapacitors are capable of supplanting conventional batteries in real applications, and supercapacitors with novel features and functionalities have been sought for years. Herein, we report the realization of a new concept, a smart supercapacitor, which functions as a normal supercapacitor in energy storage and also communicates the level of stored energy through multiple-stage pattern indications integrated into the device. The metal-oxide W18O49 and polyaniline constitute the pattern and background, respectively. Both materials possess excellent electrochemical and electrochromic behaviors and operate in different potential windows, -0.5-0 V (W18O49) and 0-0.8 V (polyaniline). The intricate cooperation of the two materials enables the supercapacitor to work in a widened, 1.3 V window while displaying variations in color schemes depending on the level of energy storage. We believe that our success in integrating this new functionality into a supercapacitor may open the door to significant opportunities in the development of future supercapacitors with imaginative and humanization features.

  7. Subranging scheme for SQUID sensors

    NASA Technical Reports Server (NTRS)

    Penanen, Konstantin I. (Inventor)

    2008-01-01

    A readout scheme for measuring the output from a SQUID-based sensor-array using an improved subranging architecture that includes multiple resolution channels (such as a coarse resolution channel and a fine resolution channel). The scheme employs a flux sensing circuit with a sensing coil connected in series to multiple input coils, each input coil being coupled to a corresponding SQUID detection circuit having a high-resolution SQUID device with independent linearizing feedback. A two-resolution configuration (course and fine) is illustrated with a primary SQUID detection circuit for generating a fine readout, and a secondary SQUID detection circuit for generating a course readout, both having feedback current coupled to the respective SQUID devices via feedback/modulation coils. The primary and secondary SQUID detection circuits function and derive independent feedback. Thus, the SQUID devices may be monitored independently of each other (and read simultaneously) to dramatically increase slew rates and dynamic range.

  8. [PICS: pharmaceutical inspection cooperation scheme].

    PubMed

    Morénas, J

    2009-01-01

    The pharmaceutical inspection cooperation scheme (PICS) is a structure containing 34 participating authorities located worldwide (October 2008). It has been created in 1995 on the basis of the pharmaceutical inspection convention (PIC) settled by the European free trade association (EFTA) in1970. This scheme has different goals as to be an international recognised body in the field of good manufacturing practices (GMP), for training inspectors (by the way of an annual seminar and experts circles related notably to active pharmaceutical ingredients [API], quality risk management, computerized systems, useful for the writing of inspection's aide-memoires). PICS is also leading to high standards for GMP inspectorates (through regular crossed audits) and being a room for exchanges on technical matters between inspectors but also between inspectors and pharmaceutical industry.

  9. A biometric signcryption scheme without bilinear pairing

    NASA Astrophysics Data System (ADS)

    Wang, Mingwen; Ren, Zhiyuan; Cai, Jun; Zheng, Wentao

    2013-03-01

    How to apply the entropy in biometrics into the encryption and remote authentication schemes to simplify the management of keys is a hot research area. Utilizing Dodis's fuzzy extractor method and Liu's original signcryption scheme, a biometric identity based signcryption scheme is proposed in this paper. The proposed scheme is more efficient than most of the previous proposed biometric signcryption schemes for that it does not need bilinear pairing computation and modular exponentiation computation which is time consuming largely. The analysis results show that under the CDH and DL hard problem assumption, the proposed scheme has the features of confidentiality and unforgeability simultaneously.

  10. A detailed analysis of the energy levels configuration existing in the band gap of supersaturated silicon with titanium for photovoltaic applications

    SciTech Connect

    Pérez, E.; Dueñas, S.; Castán, H.; García, H.; Bailón, L.; Montero, D.; García-Hernansanz, R.; García-Hemme, E.; González-Díaz, G.; Olea, J.

    2015-12-28

    The energy levels created in supersaturated n-type silicon substrates with titanium implantation in the attempt to create an intermediate band in their band-gap are studied in detail. Two titanium ion implantation doses (10{sup 13 }cm{sup -2} and 10{sup 14 }cm{sup -2}) are studied in this work by conductance transient technique and admittance spectroscopy. Conductance transients have been measured at temperatures of around 100 K. The particular shape of these transients is due to the formation of energy barriers in the conduction band, as a consequence of the band-gap narrowing induced by the high titanium concentration. Moreover, stationary admittance spectroscopy results suggest the existence of different energy level configuration, depending on the local titanium concentration. A continuum energy level band is formed when titanium concentration is over the Mott limit. On the other hand, when titanium concentration is lower than the Mott limit, but much higher than the donor impurity density, a quasi-continuum energy level distribution appears. Finally, a single deep center appears for low titanium concentration. At the n-type substrate, the experimental results obtained by means of thermal admittance spectroscopy at high reverse bias reveal the presence of single levels located at around E{sub c}-425 and E{sub c}-275 meV for implantation doses of 10{sup 13 }cm{sup −2} and 10{sup 14 }cm{sup −2}, respectively. At low reverse bias voltage, quasi-continuously distributed energy levels between the minimum of the conduction bands, E{sub c} and E{sub c}-450 meV, are obtained for both doses. Conductance transients detected at low temperatures reveal that the high impurity concentration induces a band gap narrowing which leads to the formation of a barrier in the conduction band. Besides, the relationship between the activation energy and the capture cross section values of all the energy levels fits very well to the Meyer-Neldel rule. As it is known

  11. A detailed analysis of the energy levels configuration existing in the band gap of supersaturated silicon with titanium for photovoltaic applications

    NASA Astrophysics Data System (ADS)

    Pérez, E.; Dueñas, S.; Castán, H.; García, H.; Bailón, L.; Montero, D.; García-Hernansanz, R.; García-Hemme, E.; Olea, J.; González-Díaz, G.

    2015-12-01

    The energy levels created in supersaturated n-type silicon substrates with titanium implantation in the attempt to create an intermediate band in their band-gap are studied in detail. Two titanium ion implantation doses (1013 cm-2 and 1014 cm-2) are studied in this work by conductance transient technique and admittance spectroscopy. Conductance transients have been measured at temperatures of around 100 K. The particular shape of these transients is due to the formation of energy barriers in the conduction band, as a consequence of the band-gap narrowing induced by the high titanium concentration. Moreover, stationary admittance spectroscopy results suggest the existence of different energy level configuration, depending on the local titanium concentration. A continuum energy level band is formed when titanium concentration is over the Mott limit. On the other hand, when titanium concentration is lower than the Mott limit, but much higher than the donor impurity density, a quasi-continuum energy level distribution appears. Finally, a single deep center appears for low titanium concentration. At the n-type substrate, the experimental results obtained by means of thermal admittance spectroscopy at high reverse bias reveal the presence of single levels located at around Ec-425 and Ec-275 meV for implantation doses of 1013 cm-2 and 1014 cm-2, respectively. At low reverse bias voltage, quasi-continuously distributed energy levels between the minimum of the conduction bands, Ec and Ec-450 meV, are obtained for both doses. Conductance transients detected at low temperatures reveal that the high impurity concentration induces a band gap narrowing which leads to the formation of a barrier in the conduction band. Besides, the relationship between the activation energy and the capture cross section values of all the energy levels fits very well to the Meyer-Neldel rule. As it is known, the Meyer-Neldel rule typically appears in processes involving multiple excitations, like

  12. Vibrational energy levels of the simplest Criegee intermediate (CH{sub 2}OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

    SciTech Connect

    Yu, Hua-Gen E-mail: dawesr@mst.edu; Ndengue, Steve; Dawes, Richard E-mail: dawesr@mst.edu; Li, Jun; Guo, Hua E-mail: dawesr@mst.edu

    2015-08-28

    Accurate vibrational energy levels of the simplest Criegee intermediate (CH{sub 2}OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. The first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. The second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. The low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. The calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.

  13. Energy levels, oscillator strengths, line strengths, and transition probabilities in Si-like ions of La XLIII, Er LIV, Tm LV, and Yb LVI

    NASA Astrophysics Data System (ADS)

    Chen, Zhan-Bin; Ma, Kun; Wang, Hong-Jian; Wang, Kai; Liu, Xiao-Bin; Zeng, Jiao-Long

    2017-01-01

    Detailed calculations using the multi-configuration Dirac-Fock (MCDF) method are carried out for the lowest 64 fine-structure levels of the 3s23p2, 3s23p3d, 3s3p3, 3s3p23d, 3s23d2, and 3p4 configurations in Si-like ions of La XLIII, Er LIV, Tm LV, and Yb LVI. Energies, oscillator strengths, wavelengths, line strengths, and radiative electric dipole transition rates are given for all ions. A parallel calculation using the many-body perturbation theory (MBPT) method is also carried out to assess the present energy levels accuracy. Comparisons are performed between these two sets of energy levels, as well as with other available results, showing that they are in good agreement with each other within 0.5%. These high accuracy results can be used to the modeling and the interpretation of astrophysical objects and fusion plasmas.

  14. Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG

    SciTech Connect

    Lyu, Lu; Niu, Dongmei Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

    2016-01-21

    Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.

  15. Decoupling schemes for the SSC Collider

    SciTech Connect

    Cai, Y.; Bourianoff, G.; Cole, B.; Meinke, R.; Peterson, J.; Pilat, F.; Stampke, S.; Syphers, M.; Talman, R.

    1993-05-01

    A decoupling system is designed for the SSC Collider. This system can accommodate three decoupling schemes by using 44 skew quadrupoles in the different configurations. Several decoupling schemes are studied and compared in this paper.

  16. High-performance n-type organic semiconductors: incorporating specific electron-withdrawing motifs to achieve tight molecular stacking and optimized energy levels.

    PubMed

    Yun, Sun Woo; Kim, Jong H; Shin, Seunghoon; Yang, Hoichang; An, Byeong-Kwan; Yang, Lin; Park, Soo Young

    2012-02-14

    Novel π–conjugated cyanostilbene-based semiconductors (Hex-3,5-TFPTA and Hex-4-TFPTA) with tight molecular stacking and optimized energy levels are synthesized. Hex-4-TFPTA exhibits high-performance n-type organic field-effect transistor (OFET) properties with electron mobilities as high as 2.14 cm2 V−1s−1 and on-off current ratios

  17. Identification of new fluorescence processes in the UV spectra of cool stars from new energy levels of Fe II and Cr II

    NASA Technical Reports Server (NTRS)

    Johansson, Sveneric; Carpenter, Kenneth G.

    1988-01-01

    Two fluorescence processes operating in atmospheres of cool stars, symbiotic stars, and the Sun are presented. Two emission lines, at 1347.03 and 1360.17 A, are identified as fluorescence lines of Cr II and Fe II. The lines are due to transitions from highly excited levels, which are populated radiatively by the hydrogen Lyman alpha line due to accidental wavelength coincidences. Three energy levels, one in Cr II and two in Fe II, are reported.

  18. Probing the Energy Level Alignment and the Correlation with Open-Circuit Voltage in Solution-Processed Polymeric Bulk Heterojunction Photovoltaic Devices.

    PubMed

    Yang, Qing-Dan; Li, Ho-Wa; Cheng, Yuanhang; Guan, Zhiqiang; Liu, Taili; Ng, Tsz-Wai; Lee, Chun-Sing; Tsang, Sai-Wing

    2016-03-23

    Energy level alignment at the organic donor and acceptor interface is a key to determine the photovoltaic performance in organic solar cells, but direct probing of such energy alignment is still challenging especially for solution-processed bulk heterojunction (BHJ) thin films. Here we report a systematic investigation on probing the energy level alignment with different approaches in five commonly used polymer:[6,6]-phenyl-C71-butyric acid methyl ester (PCBM) BHJ systems. We find that by tuning the weight ratio of polymer to PCBM the electronic features from both polymer and PCBM can be obtained by photoemission spectroscopy. Using this approach, we find that some of the BHJ blends simply follow vacuum level alignment, but others show strong energy level shifting as a result of Fermi level pinning. Independently, by measuring the temperature-dependent open-circuit voltage (VOC), we find that the effective energy gap (Eeff), the energy difference between the highest occupied molecular orbital of the polymer donor (EHOMO-D) and lowest unoccupied molecular orbital of the PCBM acceptor (ELUMO-A), obtained by photoemission spectroscopy in all polymer:PCBM blends has an excellent agreement with the extrapolated VOC at 0 K. Consequently, the photovoltage loss of various organic BHJ photovoltaic devices at room temperature is in a range of 0.3-0.6 V. It is believed that the demonstrated direct measurement approach of the energy level alignment in solution-processed organic BHJ will bring deeper insight into the origin of the VOC and the corresponding photovoltage loss mechanism in organic photovoltaic cells.

  19. Isolated energy level in the band gap of Yb2Si2O7 identified by electron energy-loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Ogawa, Takafumi; Kobayashi, Shunsuke; Wada, Masashi; Fisher, Craig A. J.; Kuwabara, Akihide; Kato, Takeharu; Yoshiya, Masato; Kitaoka, Satoshi; Moriwake, Hiroki

    2016-05-01

    We report the detection of an isolated energy level in the band gap of crystalline Yb2Si2O7 in the low-energy-loss region of its electron energy-loss (EEL) spectrum, obtained using a monochromated scanning transmission electron microscope. The experimental results are corroborated by first-principles calculations of the theoretical EEL spectrum. The calculations reveal that unoccupied Yb 4 f orbitals constitute an isolated energy level about 1 eV below the conduction band minimum (CBM), resulting in a terrace about 1 eV wide at the band edge of the EEL spectrum. In the case of Yb2O3 , no band edge terrace is present because the unoccupied f level lies just below the CBM. We also examined optical absorption properties of Yb2Si2O7 using UV-vis diffuse reflectance spectroscopy, which shows that the isolated energy level could not be detected in the band edge of the obtained absorbance spectrum. These findings demonstrate the utility of low-loss EEL spectroscopy with high energy resolution for probing semilocalized electronic features.

  20. Cu2ZnSnSe4 nanocrystals capped with S2− by ligand exchange: utilizing energy level alignment for efficiently reducing carrier rec ombination

    PubMed Central

    2014-01-01

    In this work, we employed a convenient one-step synthesis method for synthesizing Cu2ZnSnSe4 (CZTSe) nanocrystals (NCs) in an excess selenium environment. This excess selenium situation enhanced the reaction of metal acetylacetonates with selenium, resulting in the burst nucleation of NCs at relatively low temperatures. The phase morphology and surface and optoelectronic properties of NCs before and after ligand exchange were discussed in depth. It was found that pure tetragonal-phase structure CZTSe NCs with approximately 1.7-eV bandgap could be synthesized. The removal of large organic molecules on CZTSe NCs after ligand exchange by S2− decreased the resistivity. The bandgap of the films after ligand exchange by 550°C selenization was also decreased due to better crystallinity. For potential application in CZTSe solar cells, we constructed an energy level diagram to explain the mutual effect between the absorption layer and CdS layer. Using cyclic voltammetry (CV) measurement, we found that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of CZTSe films shifted down after ligand exchange. After energy level alignment at the CdS/CZTSe interface, a type I band alignment structure was more conveniently formed after ligand exchange. This structure acted as the barrier against injection electrons from ZnO to the CZTSe layer, and recombination would subsequently be depressed. PMID:24994951

  1. Comparative study of numerical schemes of TVD3, UNO3-ACM and optimized compact scheme

    NASA Technical Reports Server (NTRS)

    Lee, Duck-Joo; Hwang, Chang-Jeon; Ko, Duck-Kon; Kim, Jae-Wook

    1995-01-01

    Three different schemes are employed to solve the benchmark problem. The first one is a conventional TVD-MUSCL (Monotone Upwind Schemes for Conservation Laws) scheme. The second scheme is a UNO3-ACM (Uniformly Non-Oscillatory Artificial Compression Method) scheme. The third scheme is an optimized compact finite difference scheme modified by us: the 4th order Runge Kutta time stepping, the 4th order pentadiagonal compact spatial discretization with the maximum resolution characteristics. The problems of category 1 are solved by using the second (UNO3-ACM) and third (Optimized Compact) schemes. The problems of category 2 are solved by using the first (TVD3) and second (UNO3-ACM) schemes. The problem of category 5 is solved by using the first (TVD3) scheme. It can be concluded from the present calculations that the Optimized Compact scheme and the UN03-ACM show good resolutions for category 1 and category 2 respectively.

  2. Development of a new flux splitting scheme

    NASA Technical Reports Server (NTRS)

    Liou, Meng-Sing; Steffen, Christopher J., Jr.

    1991-01-01

    The successful use of a novel splitting scheme, the advection upstream splitting method, for model aerodynamic problems where Van Leer and Roe schemes had failed previously is discussed. The present scheme is based on splitting in which the convective and pressure terms are separated and treated differently depending on the underlying physical conditions. The present method is found to be both simple and accurate.

  3. Development of a new flux splitting scheme

    NASA Technical Reports Server (NTRS)

    Liou, Meng-Sing; Steffen, Christopher J., Jr.

    1991-01-01

    The use of a new splitting scheme, the advection upstream splitting method, for model aerodynamic problems where Van Leer and Roe schemes had failed previously is discussed. The present scheme is based on splitting in which the convective and pressure terms are separated and treated differently depending on the underlying physical conditions. The present method is found to be both simple and accurate.

  4. Current terminology and diagnostic classification schemes.

    PubMed

    Okeson, J P

    1997-01-01

    This article reviews the current terminology and classification schemes available for temporomandibular disorders. The origin of each term is presented, and the classification schemes that have been offered for temporomandibular disorders are briefly reviewed. Several important classifications are presented in more detail, with mention of advantages and disadvantages. Final recommendations are provided for future direction in the area of classification schemes.

  5. High-Order Energy Stable WENO Schemes

    NASA Technical Reports Server (NTRS)

    Yamaleev, Nail K.; Carpenter, Mark H.

    2008-01-01

    A new third-order Energy Stable Weighted Essentially NonOscillatory (ESWENO) finite difference scheme for scalar and vector linear hyperbolic equations with piecewise continuous initial conditions is developed. The new scheme is proven to be stable in the energy norm for both continuous and discontinuous solutions. In contrast to the existing high-resolution shock-capturing schemes, no assumption that the reconstruction should be total variation bounded (TVB) is explicitly required to prove stability of the new scheme. A rigorous truncation error analysis is presented showing that the accuracy of the 3rd-order ESWENO scheme is drastically improved if the tuning parameters of the weight functions satisfy certain criteria. Numerical results show that the new ESWENO scheme is stable and significantly outperforms the conventional third-order WENO finite difference scheme of Jiang and Shu in terms of accuracy, while providing essentially nonoscillatory solutions near strong discontinuities.

  6. Efficient implementation of weighted ENO schemes

    NASA Technical Reports Server (NTRS)

    Jiang, Guang-Shan; Shu, Chi-Wang

    1995-01-01

    In this paper, we further analyze, test, modify and improve the high order WENO (weighted essentially non-oscillatory) finite difference schemes of Liu, Osher and Chan. It was shown by Liu et al. that WENO schemes constructed from the r-th order (in L1 norm) ENO schemes are (r+1)-th order accurate. We propose a new way of measuring the smoothness of a numerical solution, emulating the idea of minimizing the total variation of the approximation, which results in a 5-th order WENO scheme for the case r = 3, instead of the 4-th order with the original smoothness measurement by Liu et al. This 5-th order WENO scheme is as fast as the 4-th order WENO scheme of Liu et al., and both schemes are about twice as fast as the 4-th order ENO schemes on vector supercomputers and as fast on serial and parallel computers. For Euler systems of gas dynamics, we suggest computing the weights from pressure and entropy instead of the characteristic values to simplify the costly characteristic procedure. The resulting WENO schemes are about twice as fast as the WENO schemes using the characteristic decompositions to compute weights, and work well for problems which do not contain strong shocks or strong reflected waves. We also prove that, for conservation laws with smooth solutions, all WENO schemes are convergent. Many numerical tests, including the 1D steady state nozzle flow problem and 2D shock entropy wave interaction problem, are presented to demonstrate the remarkable capability of the WENO schemes, especially the WENO scheme using the new smoothness measurement, in resolving complicated shock and flow structures. We have also applied Yang's artificial compression method to the WENO schemes to sharpen contact discontinuities.

  7. Scheme of thinking quantum systems

    NASA Astrophysics Data System (ADS)

    Yukalov, V. I.; Sornette, D.

    2009-11-01

    A general approach describing quantum decision procedures is developed. The approach can be applied to quantum information processing, quantum computing, creation of artificial quantum intelligence, as well as to analyzing decision processes of human decision makers. Our basic point is to consider an active quantum system possessing its own strategic state. Processing information by such a system is analogous to the cognitive processes associated to decision making by humans. The algebra of probability operators, associated with the possible options available to the decision maker, plays the role of the algebra of observables in quantum theory of measurements. A scheme is advanced for a practical realization of decision procedures by thinking quantum systems. Such thinking quantum systems can be realized by using spin lattices, systems of magnetic molecules, cold atoms trapped in optical lattices, ensembles of quantum dots, or multilevel atomic systems interacting with electromagnetic field.

  8. Matroids and quantum-secret-sharing schemes

    SciTech Connect

    Sarvepalli, Pradeep; Raussendorf, Robert

    2010-05-15

    A secret-sharing scheme is a cryptographic protocol to distribute a secret state in an encoded form among a group of players such that only authorized subsets of the players can reconstruct the secret. Classically, efficient secret-sharing schemes have been shown to be induced by matroids. Furthermore, access structures of such schemes can be characterized by an excluded minor relation. No such relations are known for quantum secret-sharing schemes. In this paper we take the first steps toward a matroidal characterization of quantum-secret-sharing schemes. In addition to providing a new perspective on quantum-secret-sharing schemes, this characterization has important benefits. While previous work has shown how to construct quantum-secret-sharing schemes for general access structures, these schemes are not claimed to be efficient. In this context the present results prove to be useful; they enable us to construct efficient quantum-secret-sharing schemes for many general access structures. More precisely, we show that an identically self-dual matroid that is representable over a finite field induces a pure-state quantum-secret-sharing scheme with information rate 1.

  9. Electronic Characterization of Defects in Narrow Gap Semiconductors-Comparison of Electronic Energy Levels and Formation Energies in Mercury Cadmium Telluride, Mercury Zinc Telluride, and Mercury Zinc Selenide

    NASA Technical Reports Server (NTRS)

    Patterson, James D.

    1996-01-01

    We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.

  10. Electronic energy levels with the help of trajectory-guided random grid of coupled wave packets. I. Six-dimensional simulation of H2.

    PubMed

    Shalashilin, Dmitrii V; Child, Mark S

    2005-06-08

    As a preliminary to future work on the behavior of atoms and molecules in strong time-dependent fields, we apply the coupled coherent-states (CCS) technique of multidimensional phase-space quantum dynamics to obtain Born-Oppenheimer energy levels of electrons in molecules. Unlike traditional approaches based on atomic and molecular-orbital basis sets and time-independent Schrodinger equation the CCS method exploits the solution of the time-dependent Schrodinger equation in the basis of Monte Carlo-selected trajectory-guided coherent states, which treat classical electron correlations exactly. In addition the CCS trajectories move over averaged potentials, which remove the Coulombic singularities.

  11. Rapid Parameterization Schemes for Aircraft Shape Optimization

    NASA Technical Reports Server (NTRS)

    Li, Wu

    2012-01-01

    A rapid shape parameterization tool called PROTEUS is developed for aircraft shape optimization. This tool can be applied directly to any aircraft geometry that has been defined in PLOT3D format, with the restriction that each aircraft component must be defined by only one data block. PROTEUS has eight types of parameterization schemes: planform, wing surface, twist, body surface, body scaling, body camber line, shifting/scaling, and linear morphing. These parametric schemes can be applied to two types of components: wing-type surfaces (e.g., wing, canard, horizontal tail, vertical tail, and pylon) and body-type surfaces (e.g., fuselage, pod, and nacelle). These schemes permit the easy setup of commonly used shape modification methods, and each customized parametric scheme can be applied to the same type of component for any configuration. This paper explains the mathematics for these parametric schemes and uses two supersonic configurations to demonstrate the application of these schemes.

  12. Curvilinear bicubic spline fit interpolation scheme

    NASA Technical Reports Server (NTRS)

    Chi, C.

    1973-01-01

    Modification of the rectangular bicubic spline fit interpolation scheme so as to make it suitable for use with a polar grid pattern. In the proposed modified scheme the interpolation function is expressed in terms of the radial length and the arc length, and the shape of the patch, which is a wedge or a truncated wedge, is taken into account implicitly. Examples are presented in which the proposed interpolation scheme was used to reproduce the equations of a hemisphere.

  13. Short Signature Scheme From Bilinear Pairings

    DTIC Science & Technology

    2010-11-01

    model. 3.3 Efficiency We compare our signature scheme with the BLS scheme and ZSS scheme from the implementation point of view. PO, SM , PA, Squ, Inv, MTP ...1 SM 1 SM 2 SM Signing 1 MTP , 1 SM 1 H, 1 Inv, 1 SM 1 H, 1 Squ, 1 Inv, 1 SM Verification 1 MTP , 2 PO 1 H, 1 SM , 1 PO 1 H, 1 Squ, 1 SM , 2 PA, 1 PO

  14. A cascaded coding scheme for error control

    NASA Technical Reports Server (NTRS)

    Shu, L.; Kasami, T.

    1985-01-01

    A cascade coding scheme for error control is investigated. The scheme employs a combination of hard and soft decisions in decoding. Error performance is analyzed. If the inner and outer codes are chosen properly, extremely high reliability can be attained even for a high channel bit-error-rate. Some example schemes are evaluated. They seem to be quite suitable for satellite down-link error control.

  15. On Tenth Order Central Spatial Schemes

    SciTech Connect

    Sjogreen, B; Yee, H C

    2007-05-14

    This paper explores the performance of the tenth-order central spatial scheme and derives the accompanying energy-norm stable summation-by-parts (SBP) boundary operators. The objective is to employ the resulting tenth-order spatial differencing with the stable SBP boundary operators as a base scheme in the framework of adaptive numerical dissipation control in high order multistep filter schemes of Yee et al. (1999), Yee and Sj{umlt o}green (2002, 2005, 2006, 2007), and Sj{umlt o}green and Yee (2004). These schemes were designed for multiscale turbulence flows including strong shock waves and combustion.

  16. Nonlinearly stable compact schemes for shock calculations

    NASA Technical Reports Server (NTRS)

    Cockburn, Bernardo; Shu, Chi-Wang

    1992-01-01

    The applications of high-order, compact finite difference methods in shock calculations are discussed. The main concern is to define a local mean which will serve as a reference for introducing a local nonlinear limiting to control spurious numerical oscillations while maintaining the formal accuracy of the scheme. For scalar conservation laws, the resulting schemes can be proven total-variation stable in one space dimension and maximum-norm stable in multiple space dimensions. Numerical examples are shown to verify accuracy and stability of such schemes for problems containing shocks. These ideas can also be applied to other implicit schemes such as the continuous Galerkin finite element methods.

  17. Energy levels, oscillator strengths and transition probabilities for Si-like P II, S III, Cl IV, Ar V and K VI

    SciTech Connect

    Abou El-Maaref, A.; Uosif, M.A.M.; Allam, S.H.; El-Sherbini, Th.M.

    2012-07-15

    Fine-structure calculations of energy levels, oscillator strengths, and transition probabilities for transitions among the terms belonging to 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s{sup 2}3p4s, 3s{sup 2}3p4p, 3s{sup 2}3p4d, 3s{sup 2}3p5s and 3s{sup 2}3p5p configurations of silicon-like ions P II, S III, Cl IV, Ar V and K VI have been calculated using configuration-interaction version 3 (CIV3). We compared our data with the available experimental data and other theoretical calculations. Most of our calculations of energy levels and oscillator strengths (in length form) show good agreement with both experimental and theoretical data. Lifetimes of the excited levels are also given.

  18. Tailoring of Energy Levels in D-π-A Organic Dyes via Fluorination of Acceptor Units for Efficient Dye-Sensitized Solar Cells

    PubMed Central

    Lee, Min-Woo; Kim, Jae-Yup; Son, Hae Jung; Kim, Jin Young; Kim, BongSoo; Kim, Honggon; Lee, Doh-Kwon; Kim, Kyungkon; Lee, Duck-Hyung; Ko, Min Jae

    2015-01-01

    A molecular design is presented for tailoring the energy levels in D-π-A organic dyes through fluorination of their acceptor units, which is aimed at achieving efficient dye-sensitized solar cells (DSSCs). This is achieved by exploiting the chemical structure of common D-π-A organic dyes and incorporating one or two fluorine atoms at the ortho-positions of the cyanoacetic acid as additional acceptor units. As the number of incorporated fluorine atoms increases, the LUMO energy level of the organic dye is gradually lowered due to the electron-withdrawing effect of fluorine, which ultimately results in a gradual reduction of the HOMO-LUMO energy gap and an improvement in the spectral response. Systematic investigation of the effects of incorporating fluorine on the photovoltaic properties of DSSCs reveals an upshift in the conduction-band potential of the TiO2 electrode during impedance analysis; however, the incorporation of fluorine also results in an increased electron recombination rate, leading to a decrease in the open-circuit voltage (Voc). Despite this limitation, the conversion efficiency is gradually enhanced as the number of incorporated fluorine atoms is increased, which is attributed to the highly improved spectral response and photocurrent. PMID:25591722

  19. Energy levels, wavelengths, and transition rates of multipole transitions (E1, E2, M1, M2) in Au{sup 67+} and Au{sup 66+} ions

    SciTech Connect

    Hamasha, Safeia

    2013-11-15

    The fully relativistic configuration interaction method of the FAC code is used to calculate atomic data for multipole transitions in Mg-like Au (Au{sup 67+}) and Al-like Au (Au{sup 66+}) ions. Generated atomic data are important in the modeling of M-shell spectra for heavy Au ions and Au plasma diagnostics. Energy levels, oscillator strengths and transition rates are calculated for electric-dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) for transitions between excited and ground states 3l−nl{sup ′}, such that n=4,5,6,7. The local central potential is derived using the Dirac–Fock–Slater method. Correlation effects to all orders are considered by the configuration interaction expansion. All relativistic effects are included in the calculations. Calculated energy levels are compared against published values that were calculated using the multi-reference many body perturbation theory, which includes higher order QED effects. Favorable agreement was observed, with less than 0.15% difference.

  20. Direct characterization of the energy level alignments and molecular components in an organic hetero-junction by integrated photoemission spectroscopy and reflection electron energy loss spectroscopy analysis

    NASA Astrophysics Data System (ADS)

    Yun, Dong-Jin; Shin, Weon-Ho; Bulliard, Xavier; Park, Jong Hwan; Kim, Seyun; Chung, Jae Gwan; Kim, Yongsu; Heo, Sung; Kim, Seong Heon

    2016-08-01

    A novel, direct method for the characterization of the energy level alignments at bulk-heterojunction (BHJ)/electrode interfaces on the basis of electronic spectroscopy measurements is proposed. The home-made in situ photoemission system is used to perform x-ray/ultraviolet photoemission spectroscopy (XPS/UPS), reflection electron energy loss spectroscopy (REELS) and inverse photoemission spectroscopy of organic-semiconductors (OSCs) deposited onto a Au substrate. Through this analysis system, we are able to obtain the electronic structures of a boron subphthalocyanine chloride:fullerene (SubPC:C60) BHJ and those of the separate OSC/electrode structures (SubPC/Au and C60/Au). Morphology and chemical composition analyses confirm that the original SubPC and C60 electronic structures remain unchanged in the electrodes prepared. Using this technique, we ascertain that the position and area of the nearest peak to the Fermi energy (EF = 0 eV) in the UPS (REELS) spectra of SubPC:C60 BHJ provide information on the highest occupied molecular orbital level (optical band gap) and combination ratio of the materials, respectively. Thus, extracting the adjusted spectrum from the corresponding SubPC:C60 BHJ UPS (REELS) spectrum reveals its electronic structure, equivalent to that of the C60 materials. This novel analytical approach allows complete energy-level determination for each combination ratio by separating its electronic structure information from the BHJ spectrum.

  1. Geometry and edge effects on the energy levels of graphene quantum rings: A comparison between tight-binding and simplified Dirac models

    NASA Astrophysics Data System (ADS)

    da Costa, D. R.; Chaves, Andrey; Zarenia, M.; Pereira, J. M.; Farias, G. A.; Peeters, F. M.

    2014-02-01

    We present a systematic study of the energy spectra of graphene quantum rings having different geometries and edge types in the presence of a perpendicular magnetic field. Results are obtained within the tight-binding (TB) and Dirac models and we discuss which features of the former can be recovered by using the approximations imposed by the latter. Energy levels of graphene quantum rings obtained by diagonalizing the TB Hamiltonian are demonstrated to be strongly dependent on the rings geometry and the microscopical structure of the edges. This makes it difficult to recover those spectra by the existing theories that are based on the continuum (Dirac) model. Nevertheless, our results show that both approaches (i.e., TB and Dirac model) may provide similar results, but only for very specific combinations of ring geometry and edge types. The results obtained by a simplified model describing an infinitely thin circular Dirac ring show good agreement with those obtained for hexagonal and rhombus armchair graphene rings within the TB model. Moreover, we show that the energy levels of a circular quantum ring with an infinite mass boundary condition obtained within the Dirac model agree with those for a ring defined by a ring-shaped staggered potential obtained within the TB model.

  2. Modeling Students' Mathematics Using Steffe's Fraction Schemes

    ERIC Educational Resources Information Center

    Norton, Anderson H.; McCloskey, Andrea V.

    2008-01-01

    Each year, more teachers learn about the successful intervention program known as Math Recovery (USMRC 2008; Wright 2003). The program uses Steffe's whole-number schemes to model, understand, and support children's development of whole-number reasoning. Readers are probably less familiar with Steffe's fraction schemes, which have proven similarly…

  3. Finite volume renormalization scheme for fermionic operators

    SciTech Connect

    Monahan, Christopher; Orginos, Kostas

    2013-11-01

    We propose a new finite volume renormalization scheme. Our scheme is based on the Gradient Flow applied to both fermion and gauge fields and, much like the Schr\\"odinger functional method, allows for a nonperturbative determination of the scale dependence of operators using a step-scaling approach. We give some preliminary results for the pseudo-scalar density in the quenched approximation.

  4. Practical formulation of a positively conservative scheme

    NASA Astrophysics Data System (ADS)

    Obayashi, Shigeru; Wada, Yasuhiro

    1994-05-01

    Approximate Riemann solvers have been highly successful for computing the Euler/Navier-Stokes equations, but linearized Riemann solvers are known to fail occasionally by predicting non-physical states with negative density or internal energy. Positively conservative schemes, in contrast, guarantee physical solutions from realistic input. The Harten-Lax-van Leer-Einfeldt (HLLE) scheme is a typical example of a positively conservative scheme. However, the HLLE scheme is highly dissipative at contact discontinuities and shear layers and thus it is not applicable to practicle simulations. An existing modification to the HLLE scheme, known as HLLEM, enhances the resolution to that of the Roe scheme. However, this modification violates the positivity of density and internal energy. Precise derivation of the modification yields a quatratic inequality and thus requires a case-by-case treatment. This Note describes a new, modified HLLE scheme that satisfies the positively conservative condition approximately. Sample computationa are included to demonstrate the resolution and the robustness of the scheme.

  5. Eno-Osher schemes for Euler equations

    NASA Technical Reports Server (NTRS)

    Vandervegt, Jacobus J.

    1992-01-01

    The combination of the Osher approximate Riemann solver for the Euler equations and various ENO schemes is discussed for one-dimensional flow. The three basic approaches, viz. the ENO scheme using primitive variable reconstruction, either with Cauchy-Kowalewski procedure for time integration or the TVD Runge-Kutta scheme, and the flux-ENO method are tested on different shock tube cases. The shock tube cases were chosen to present a serious challenge to the ENO schemes in order to test their ability to capture flow discontinuities, such as shocks. Also the effect of the ordering of the eigen values, viz. natural or reversed ordering, in the Osher scheme is investigated. The ENO schemes are tested up to fifth order accuracy in space and time. The ENO-Osher scheme using the Cauchy-Kowalewski procedure for time integration is found to be the most accurate and robust compared with the other methods and is also computationally efficient. The tests showed that the ENO schemes perform reasonably well, but have problems in cases where two discontinuities are close together. In that case there are not enough points in the smooth part of the flow to create a non-oscillatory interpolation.

  6. Practical formulation of a positively conservative scheme

    NASA Technical Reports Server (NTRS)

    Obayashi, Shigeru; Wada, Yasuhiro

    1994-01-01

    Approximate Riemann solvers have been highly successful for computing the Euler/Navier-Stokes equations, but linearized Riemann solvers are known to fail occasionally by predicting non-physical states with negative density or internal energy. Positively conservative schemes, in contrast, guarantee physical solutions from realistic input. The Harten-Lax-van Leer-Einfeldt (HLLE) scheme is a typical example of a positively conservative scheme. However, the HLLE scheme is highly dissipative at contact discontinuities and shear layers and thus it is not applicable to practicle simulations. An existing modification to the HLLE scheme, known as HLLEM, enhances the resolution to that of the Roe scheme. However, this modification violates the positivity of density and internal energy. Precise derivation of the modification yields a quatratic inequality and thus requires a case-by-case treatment. This Note describes a new, modified HLLE scheme that satisfies the positively conservative condition approximately. Sample computationa are included to demonstrate the resolution and the robustness of the scheme.

  7. Phase calibration scheme for a ``T'' array

    NASA Astrophysics Data System (ADS)

    Ramesh, R.; Subramanian, K. R.; Sastry, Ch. V.

    1999-10-01

    A calibration scheme based on closure and redundancy techniques is described for correcting the phase errors in the complex visibilities observed with a T-shaped radio interferometer array. Practical details of the scheme are illustrated with reference to the Gauribidanur radioheliograph (GRH).

  8. A Resilient Quantum Secret Sharing Scheme

    NASA Astrophysics Data System (ADS)

    Maitra, Arpita; Paul, Goutam

    2015-02-01

    A resilient secret sharing scheme is supposed to generate the secret correctly even after some shares are damaged. In this paper, we show how quantum error correcting codes can be exploited to design a resilient quantum secret sharing scheme, where a quantum state is shared among more than one parties.

  9. Atomic Energy Levels in Crystals

    DTIC Science & Technology

    1961-02-24

    groups at liquid air temperature, are summarized in his to the red and increased separation of the lines paper of 1908. In this same year, Becquerel...effects at liquid hydrogen temperatures, and ature lines" disappear, while others appear or mneasurenments at liquid helium temperatures were become more...cases, almost out of the question for desk Bl,: 13+> and 1+> B2,:I1-> and 13->. calculators. 7. Bibliography 1905 obtainable with liquid hydrogen, and

  10. Localization scheme for relativistic spinors

    NASA Astrophysics Data System (ADS)

    Ciupka, J.; Hanrath, M.; Dolg, M.

    2011-12-01

    A new method to determine localized complex-valued one-electron functions in the occupied space is presented. The approach allows the calculation of localized orbitals regardless of their structure and of the entries in the spinor coefficient matrix, i.e., one-, two-, and four-component Kramers-restricted or unrestricted one-electron functions with real or complex expansion coefficients. The method is applicable to localization schemes that maximize (or minimize) a functional of the occupied spinors and that use a localization operator for which a matrix representation is available. The approach relies on the approximate joint diagonalization (AJD) of several Hermitian (symmetric) matrices which is utilized in electronic signal processing. The use of AJD in this approach has the advantage that it allows a reformulation of the localization criterion on an iterative 2 × 2 pair rotating basis in an analytical closed form which has not yet been described in the literature for multi-component (complex-valued) spinors. For the one-component case, the approach delivers the same Foster-Boys or Pipek-Mezey localized orbitals that one obtains from standard quantum chemical software, whereas in the multi-component case complex-valued spinors satisfying the selected localization criterion are obtained. These localized spinors allow the formulation of local correlation methods in a multi-component relativistic framework, which was not yet available. As an example, several heavy and super-heavy element systems are calculated using a Kramers-restricted self-consistent field and relativistic two-component pseudopotentials in order to investigate the effect of spin-orbit coupling on localization.

  11. Conjugated polymers based on benzo[2,1-b:3,4-b']dithiophene with low-lying highest occupied molecular orbital energy levels for organic photovoltaics.

    PubMed

    Xiao, Shengqiang; Stuart, Andrew C; Liu, Shubin; You, Wei

    2009-07-01

    Fusing bithiophene units with a benzo moiety, benzo[2,1-b:3,4-b']dithiophene (BDT), was projected by theoretical calculations to lower the highest occupied molecular orbital (HOMO) energy level of the resulting polymers compared with that of the bithiophene unit, which would enhance the open circuit voltage of bulk heterojunction photovoltaic cells fabricated from BDT-based polymers blended with PCBM. The homopolymer of BDT (HMPBDT) and alternating copolymer of BDT with 2,1,3-benzothiadiazole (PBDT-BT) were therefore synthesized and fully characterized. Both the homopolymer (HMPBDT) and the copolymer (PBDT-BT) were experimentally confirmed to have low HOMO energy levels (-5.70 eV for HMPBDT and -5.34 eV for PBDT-BT). Introducing the acceptor moiety (2,1,3-benzothiadiazole) successfully lowered the optical band gap of the copolymer from 2.31 eV (HMPBDT) to 1.78 eV (PBDT-BT). Bulk heterojunction photovoltaic devices were fabricated from blends of these structurally related polymers with PBCM to investigate the photovoltaic performances. The optimized device of HMPBDT:PCBM (1:3, 180 nm) exhibited an improved open circuit voltage (V(oc)) of 0.76 V, a short circuit current (J(sc)) of 0.34 mA/cm(2), and a fill factor (FF) of 0.40, offering an overall efficiency of 0.10%. The observed large phase separation of the thin film by AFM and the large band gap were accountable for the small current. The optimized device of PBDT-BT:PCBM (1:3, 55 nm) demonstrated a better efficiency of 0.6%, with V(oc) = 0.72 V, J(sc) = 2.06 mA/cm(2), and FF = 0.42. The much improved current was attributed to the lower bandgap and better film morphology. However, the low hole mobility limited the thickness of the PBDT-BT:PCBM film, making inaccessible the thicker film which would utilize more light and enhance the current. Further improvements are expected if the mobility and film morphology can be improved by the new materials design, together with low band gap and low HOMO energy level.

  12. A Novel Quantum Proxy Blind Signature Scheme

    NASA Astrophysics Data System (ADS)

    Guo, Wei; Xie, Shu-Cui; Zhang, Jian-Zhong

    2017-02-01

    A novel quantum proxy blind signature scheme is proposed. In this scheme, a special type of non-maximally entangled three-qubit state is introduced as a quantum channel, which can realize perfect teleportation. The message sender U blinds his message by means of preparing two groups of non-orthogonal single-photon states. According to the original signer Charlie's delegation message, the proxy signer Alice generates a corresponding signature. The arbitrator Trent can help the receiver Bob verify the signature, and also prevent Bob from doing any damage. The above-mentioned advantages make this scheme different from some existing schemes. It is showed that our scheme has the properties of undeniability, unforgeability, blindness, untraceability. Moreover, it is free from intercept-resend attack.

  13. Efficient DSMC collision-partner selection schemes.

    SciTech Connect

    Gallis, Michail A.; Torczynski, John Robert

    2010-07-01

    The effect of collision-partner selection schemes on the accuracy and the efficiency of the Direct Simulation Monte Carlo (DSMC) method of Bird is investigated. Several schemes to reduce the total discretization error as a function of the mean collision separation and the mean collision time are examined. These include the historically first sub-cell scheme, the more recent nearest-neighbor scheme, and various near-neighbor schemes, which are evaluated for their effect on the thermal conductivity for Fourier flow. Their convergence characteristics as a function of spatial and temporal discretization and the number of simulators per cell are compared to the convergence characteristics of the sophisticated and standard DSMC algorithms. Improved performance is obtained if the population from which possible collision partners are selected is an appropriate fraction of the population of the cell.

  14. A novel key management scheme using biometrics

    NASA Astrophysics Data System (ADS)

    Sui, Yan; Yang, Kai; Du, Yingzi; Orr, Scott; Zou, Xukai

    2010-04-01

    Key management is one of the most important issues in cryptographic systems. Several important challenges in such a context are represented by secure and efficient key generation, key distribution, as well as key revocation. Addressing such challenges requires a comprehensive solution which is robust, secure and efficient. Compared to traditional key management schemes, key management using biometrics requires the presence of the user, which can reduce fraud and protect the key better. In this paper, we propose a novel key management scheme using iris based biometrics. Our newly proposed scheme outperforms traditional key management schemes as well as some existing key-binding biometric schemes in terms of security, diversity and/or efficiency.

  15. Efficient DSMC collision-partner selection schemes.

    SciTech Connect

    Gallis, Michail A.; Torczynski, John Robert

    2010-05-01

    The effect of collision-partner selection schemes on the accuracy and the efficiency of the Direct Simulation Monte Carlo (DSMC) method of Bird is investigated. Several schemes to reduce the total discretization error as a function of the mean collision separation and the mean collision time are examined. These include the historically first sub-cell scheme, the more recent nearest-neighbor scheme, and various near-neighbor schemes, which are evaluated for their effect on the thermal conductivity for Fourier flow. Their convergence characteristics as a function of spatial and temporal discretization and the number of simulators per cell are compared to the convergence characteristics of the sophisticated and standard DSMC algorithms. Improved performance is obtained if the population from which possible collision partners are selected is an appropriate fraction of the population of the cell.

  16. The basic function scheme of polynomial type

    SciTech Connect

    WU, Wang-yi; Lin, Guang

    2009-12-01

    A new numerical method---Basic Function Method is proposed. This method can directly discrete differential operator on unstructured grids. By using the expansion of basic function to approach the exact function, the central and upwind schemes of derivative are constructed. By using the second-order polynomial as basic function and applying the technique of flux splitting method and the combination of central and upwind schemes to suppress the non-physical fluctuation near the shock wave, the second-order basic function scheme of polynomial type for solving inviscid compressible flow numerically is constructed in this paper. Several numerical results of many typical examples for two dimensional inviscid compressible transonic and supersonic steady flow illustrate that it is a new scheme with high accuracy and high resolution for shock wave. Especially, combining with the adaptive remeshing technique, the satisfactory results can be obtained by these schemes.

  17. Electron capture and positron decay of /sup 206/Fr and /sup 208/Fr and the energy levels of /sup 206/Rn and /sup 208/Rn

    SciTech Connect

    Ritchie, B.G.; Avignone, F.T. III; Carter, H.K.; Mlekodaj, R.L.; Spejewski, E.H.

    1981-04-01

    The isotopes /sup 206/Fr and /sup 208/Fr were produced by the reactions Ir(/sup 20/Ne,xn)/sup 206,208/Fr and mass separated on-line. The electron-capture and positron decays to /sup 206/Rn and /sup 208/Rn were studied by collecting ..gamma.. ray and internal conversion electron singles spectra as a function of decay time as well as ..gamma..-..gamma.., ..gamma..-e/sup -/, and ..gamma..-x ray coincidence spectra. The energies and many of the spins were determined for 18 excited, even parity states in /sup 208/Rn and for 10 excited, even parity states in /sup 206/Rn. These nuclei appear to be excellent candidates for interpretation in terms of a weak coupling shell model. The energy levels were also compared to the predictions of the interacting boson approximation model.

  18. Multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution as a mechanism to generate intermediate band energy levels

    NASA Astrophysics Data System (ADS)

    Rodríguez-Magdaleno, K. A.; Pérez-Álvarez, R.; Martínez-Orozco, J. C.; Pernas-Salomón, R.

    2017-04-01

    In this work the generation of an intermediate band of energy levels from multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution is reported. Within the effective mass approximation the electronic structure of a GaAs spherical quantum-dot surrounded by one, two and three shells is studied in detail using a numerically stable transfer matrix method. We found that a shells-size distribution characterized by continuously wider GaAs domains is a suitable mechanism to generate the intermediate band whose width is also dependent on the Aluminium concentration x. Our results suggest that this effective mechanism can be used for the design of wider intermediate band than reported in other quantum systems with possible solar cells enhanced performance.

  19. Fluorescence intensity ratio thermometer methodology of eliminating the "decoupling" effect of a pair of thermally coupled energy levels of rare-earth ions.

    PubMed

    Qin, Feng; Zhao, Hua; Lv, Moyang; Cai, Wei; Zhang, Zhiguo; Cao, Wenwu

    2017-04-01

    By separating the thermal and nonradiative relaxation population, the fluorescence intensity ratio (FIR) of a pair of thermally coupled energy levels of rare-earth ion is reformulated. For a pair of thermally coupled levels, if the ratio of the thermal population in the upper level to the total population of the lower level abides by the Boltzmann distribution law, the general FIR would be modulated by the proportion of the total population to the thermal population in the upper level. By defining the reciprocal of the proportion as the thermal population degree (η), the product ηFIR will follow the pure Boltzmann distribution law. Considering the fluorescent transient process, the η values may be obtained from the weights of the fluorescent dynamic components of the upper level. A method to calculate this η factor is presented.

  20. Synthesis of In2O3@SiO2 core-shell nanoparticles with enhanced deeper energy level emissions of In2O3.

    PubMed

    Fang, Yiping; Loc, Welley S; Lu, Weigang; Fang, Jiye

    2011-12-06

    In(2)O(3)@SiO(2) core-shell nanoparticles were prepared using an organic solution synthesis approach and reverse-microemulsion technique. In order to explore the availability of various silica encapsulations, a partial phase diagram for this ternary system consisting of hexane/cyclohexane (1:29 wt), surfactant (polyoxyethylene(5)nonylphenyl ether, i.e., Igepal CO-520), and aqueous solution containing ammonium hydroxide was also established. It is realized that the shell-thickness can be tuned by several parameters such as the concentration of In(2)O(3) nanocrystal suspension and the dose of the Si-precursor, tetraethyl orthosilicate. It was observed that the deeper energy level emissions of In(2)O(3) were apparently enhanced when In(2)O(3) was confined by the silica-shell in such core-shell nanoparticles. However, this enhancement could be degraded by increasing the shell-thickness.

  1. Energy level systems and transitions of Ho:LuAG laser resonantly pumped by a narrow line-width Tm fiber laser.

    PubMed

    Chen, Hao; Zhao, Ting; Yang, Hao; Zhang, Le; Zhou, Tianyuan; Tang, Dingyuan; Wong, Chingping; Chen, Yung-Fu; Shen, Deyuan

    2016-11-28

    We presented a Ho:LuAG ceramic laser in-band pumped by a narrow emission line-width Tm fiber laser at 1907 nm. All of potential transitions between 5I7 and 5I8 manifold were discussed to form the Ho's in-band-pump energy level systems, which were not described in details earlier. For the emission band centered at ~2095 nm, both laser absorption and emission transition separately consisted of two groups were first analyzed and observed. Using output couplers (OCs) with different transmittances (T = 6, 10 and 20%), the similar ~0.5 W continuous-wave (CW) output power under an incident pump power of ~4.9 W was obtained, with twin (or triplet) emission bands respectively. The blue shift of center emission wavelengths was observed with the increase of transmittances.

  2. Determination of the energy level of boron induced charge traps in Si/SiO2 systems by second harmonic generation

    NASA Astrophysics Data System (ADS)

    Park, Heungman; Qi, Jingbo; Xu, Ying; Varga, Kalman; Lüpke, Gunter; Tolk, Norman

    2010-03-01

    Interfacial charge traps were characterized using second harmonic generation (SHG) in highly boron-doped Si/SiO2 systems. We propose the presence of B^- and B^+ ions in Si substrate and SiO2 respectively across the interface [1]. A two color pump-probe SHG experiment was performed to determine the energy level of the B^+ ion in the oxide. A threshold wavelength of 475 nm (2.61 eV) was found for single photon excitation of electrons from the Si valence band to fill B^+ charge traps in SiO2 [2]. This work was supported in part by DOE. [4pt] [1] H. Park and Y. Xu J. Qi, K. Varga, S. M. Weiss, B. R. Rogers, G. L"upke, N. Tolk, Appl. Phys. Lett. 95, 062102 (2009). [0pt] [2] To be published.

  3. Crystal Field Parameters and Energy Levels Calculations for Fe{sup 3+}:ZnGa{sub 2}O{sub 4}

    SciTech Connect

    Vaida, M.; Brik, M. G.; Avram, N. M.

    2010-08-04

    In this paper, we present a theoretical study of the energy levels structure for the zinc gallate normal spinel, ZnGa{sub 2}O{sub 4}, doped with Fe{sup 3+}(3d{sup 5} configuration) ions. The calculations have been performed in the framework of the exchange charge model (ECM) of the crystal field. After calculating the CFPs, based on the geometrical structure of the host matrix, the crystal field Hamiltonian was diagonalized in the space spanned by the wave functions of all 16 LS terms of the 3d{sup 5} electron configurations. The Racah parameters B, C and G parameter of the exchange charge model have been estimated. The results of the theoretical calculations are in satisfactory agreement with the experimental data.

  4. Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species With Application to DSMC Simulations

    NASA Technical Reports Server (NTRS)

    Liechty, Derek S.

    2013-01-01

    The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for nearequilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion of the heating and is then compared to the total heating measured in flight.

  5. Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species with Application to DSMC Simulations

    NASA Technical Reports Server (NTRS)

    Liechty, Derek S.

    2014-01-01

    The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for near-equilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion.

  6. Energy Level Alignment in PCDTBT:PC70BM Solar Cells: Solution Processed NiOx for Improved Hole Collection and Efficiency

    SciTech Connect

    Ratcliff, E. L.; Meyer, J.; Steirer, K. X.; Armstrong, N. R.; Olson, D.; Kahn, A.

    2012-05-01

    Solution-based NiO{sub x} outperforms PEDOT:PSS in device performance and stability when used as a hole-collection layer in bulk-heterojunction (BHJ) solar cells formed with poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (PCDTBT) and PC70BM. The origin of the enhancement is clarified by studying the interfacial energy level alignment between PCDTBT or the 1:4 blended heterojunctions and PEDOT:PSS or NiO{sub x} using ultraviolet and inverse photoemission spectroscopies. The 1.6 eV electronic gap of PEDOT:PSS and energy level alignment with the BHJ result in poor hole selectivity of PEDOT:PSS and allows electron recombination at the PEDOT:PSS/BHJ interface. Conversely, the large band gap (3.7 eV) of NiO{sub x} and interfacial dipole (0.6 eV) with the organic active layer leads to a hole-selective interface. This interfacial dipole yields enhanced electron blocking properties by increasing the barrier to electron injection. The presence of such a strong dipole is predicted to further promote hole collection from the organic layer into the oxide, resulting in increased fill factor and short circuit current. An overall decrease in recombination is manifested in an increase in open circuit voltage and power conversion efficiency of the device on NiO{sub x} versus PEDOT:PSS interlayers.

  7. Energy-level matching of Fe(III) ions grafted at surface and doped in bulk for efficient visible-light photocatalysts.

    PubMed

    Liu, Min; Qiu, Xiaoqing; Miyauchi, Masahiro; Hashimoto, Kazuhito

    2013-07-10

    Photocatalytic reaction rate (R) is determined by the multiplication of light absorption capability (α) and quantum efficiency (QE); however, these two parameters generally have trade-off relations. Thus, increasing α without decreasing QE remains a challenging issue for developing efficient photocatalysts with high R. Herein, using Fe(III) ions grafted Fe(III) doped TiO2 as a model system, we present a novel method for developing visible-light photocatalysts with efficient R, utilizing the concept of energy level matching between surface-grafted Fe(III) ions as co-catalysts and bulk-doped Fe(III) ions as visible-light absorbers. Photogenerated electrons in the doped Fe(III) states under visible-light efficiently transfer to the surface grafted Fe(III) ions co-catalysts, as the doped Fe(III) ions in bulk produced energy levels below the conduction band of TiO2, which match well with the potential of Fe(3+)/Fe(2+) redox couple in the surface grafted Fe(III) ions. Electrons in the surface grafted Fe(III) ions efficiently cause multielectron reduction of adsorbed oxygen molecules to achieve high QE value. Consequently, the present Fe(III)-FexTi1-xO2 nanocomposites exhibited the highest visible-light R among the previously reported photocatalysts for decomposition of gaseous organic compounds. The high R can proceed even under commercial white-light emission diode irradiation and is very stable for long-term use, making it practically useful. Further, this efficient method could be applied in other wide-band gap semiconductors, including ZnO or SrTiO3, and may be potentially applicable for other photocatalysis systems, such as water splitting, CO2 reduction, NOx removal, and dye decomposition. Thus, this method represents a strategic approach to develop new visible-light active photocatalysts for practical uses.

  8. Electronic structure evolution and energy level alignment at C60/4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine]/MoOx/indium tin oxide interfaces

    NASA Astrophysics Data System (ADS)

    Liu, Xiaoliang; Yi, Shijuan; Wang, Chenggong; Wang, Congcong; Gao, Yongli

    2014-04-01

    The electronic structure evolution and energy level alignment have been investigated at interfaces comprising fullerene (C60)/4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine] (TAPC)/ molybdenum oxide (MoOx)/ indium tin oxide with ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. With deposition of TAPC upon MoOx, a dipole of 1.58 eV was formed at the TAPC/MoOx interface due to electron transfer from TAPC to MoOx. The highest occupied molecular orbital (HOMO) onset of TAPC was pinned closed to the Fermi level, leading to a p-doped region and thus increasing the carrier concentration at the very interface. The downward band bending and the resulting built-in field in TAPC were favorable for the hole transfer toward the TAPC/MoOx interface. The rigid downward shift of energy levels of TAPC indicated no significant interface chemistry at the interface. With subsequent deposition of C60 on TAPC, a dipole of 0.27 eV was observed at the C60/TAPC heterojunction due to the electron transfer from TAPC to C60. This led to a drop of the HOMO of TAPC near the C60/TAPC interface, and hence further enhanced the band bending in TAPC. The band bending behavior was also observed in C60, similarly creating a built-in field in C60 film and improving the electron transfer away from the C60/TAPC interface. It can be deduced from the interface analysis that a promising maximum open circuit voltage of 1.5 eV is achievable in C60/TAPC-based organic photovoltaic cells.

  9. Effect of protein and energy levels in sweet sorghum bagasse leaf residue-based diets on the performance of growing Deccani lambs.

    PubMed

    Yerradoddi, Ramana Reddy; Khan, Arif Ali; Mallampalli, Saibutcha Rao; Devulapalli, Ravi; Kodukula, Prasad; Blümmel, Michael

    2015-04-01

    Sweet sorghum bagasse with leaf residue (SSBLR) based complete diets with high or low protein and high- or low-energy levels were evaluated in a 60-day growth trial using growing sheep. Twenty-eight Deccani ram lambs were divided into four groups (16.0 ± 0.59 kg) of seven each and fed low-protein high-/low-energy and high-protein high-/low-energy diets ad lib. Average daily gain (g; P < 0.05) and feed efficiency (P < 0.01) were significantly higher in lambs fed high energy than those with low-energy diets, and cost per kg gain ($) was significantly lower (P < 0.05) in low protein than high-protein diets. Dry matter intake (DMI) (g/day) was not significantly affected either by protein or energy level in the diet, but dry matter (DM), organic matter (OM), protein, and neutral detergent fiber (NDF) digestibilities were higher significantly (P < 0.01) in high protein/energy diets than low protein/energy diets. Crude protein (CP) intake (g/day) was significantly (P < 0.001) higher in lambs fed high protein than low-protein diets. However, N balance (g/day) was significantly (P < 0.001) higher in lambs fed low protein than high-protein diets. It is concluded that feeding of SSBLR-based diet with low protein (CP 12.9 %) and high energy (9.4 MJ metabolizable energy (ME)/kg DM) was recommended for better performance, nitrogen retention, and returns from growing Deccani ram lambs.

  10. Towards a genuinely multi-dimensional upwind scheme

    NASA Technical Reports Server (NTRS)

    Powell, Kenneth G.; Vanleer, Bram; Roe, Philip L.

    1990-01-01

    Methods of incorporating multi-dimensional ideas into algorithms for the solution of Euler equations are presented. Three schemes are developed and tested: a scheme based on a downwind distribution, a scheme based on a rotated Riemann solver and a scheme based on a generalized Riemann solver. The schemes show an improvement over first-order, grid-aligned upwind schemes, but the higher-order performance is less impressive. An outlook for the future of multi-dimensional upwind schemes is given.

  11. A Real Quantum Designated Verifier Signature Scheme

    NASA Astrophysics Data System (ADS)

    Shi, Wei-Min; Zhou, Yi-Hua; Yang, Yu-Guang

    2015-09-01

    The effectiveness of most quantum signature schemes reported in the literature can be verified by a designated person, however, those quantum signature schemes aren't the real traditional designated verifier signature schemes, because the designated person hasn't the capability to efficiently simulate a signature which is indistinguishable from a signer, which cannot satisfy the requirements in some special environments such as E-voting, call for tenders and software licensing. For solving this problem, a real quantum designated verifier signature scheme is proposed in this paper. According to the property of unitary transformation and quantum one-way function, only a verifier designated by a signer can verify the "validity of a signature" and the designated verifier cannot prove to a third party that the signature was produced by the signer or by himself through a transcript simulation algorithm. Moreover, the quantum key distribution and quantum encryption algorithm guarantee the unconditional security of this scheme. Analysis results show that this new scheme satisfies the main security requirements of designated verifier signature scheme and the major attack strategies.

  12. Symmetric weak ternary quantum homomorphic encryption schemes

    NASA Astrophysics Data System (ADS)

    Wang, Yuqi; She, Kun; Luo, Qingbin; Yang, Fan; Zhao, Chao

    2016-03-01

    Based on a ternary quantum logic circuit, four symmetric weak ternary quantum homomorphic encryption (QHE) schemes were proposed. First, for a one-qutrit rotation gate, a QHE scheme was constructed. Second, in view of the synthesis of a general 3 × 3 unitary transformation, another one-qutrit QHE scheme was proposed. Third, according to the one-qutrit scheme, the two-qutrit QHE scheme about generalized controlled X (GCX(m,n)) gate was constructed and further generalized to the n-qutrit unitary matrix case. Finally, the security of these schemes was analyzed in two respects. It can be concluded that the attacker can correctly guess the encryption key with a maximum probability pk = 1/33n, thus it can better protect the privacy of users’ data. Moreover, these schemes can be well integrated into the future quantum remote server architecture, and thus the computational security of the users’ private quantum information can be well protected in a distributed computing environment.

  13. Towards an "All Speed" Unstructured Upwind Scheme

    NASA Technical Reports Server (NTRS)

    Loh, Ching Y.; Jorgenson, Philip C.E.

    2009-01-01

    In the authors previous studies [1], a time-accurate, upwind finite volume method (ETAU scheme) for computing compressible flows on unstructured grids was proposed. The scheme is second order accurate in space and time and yields high resolution in the presence of discontinuities. The scheme features a multidimensional limiter and multidimensional numerical dissipation. These help to stabilize the numerical process and to overcome the annoying pathological behaviors of upwind schemes. In the present paper, it will be further shown that such multidimensional treatments also lead to a nearly all-speed or Mach number insensitive upwind scheme. For flows at very high Mach number, e.g., 10, local numerical instabilities or the pathological behaviors are suppressed, while for flows at very low Mach number, e.g., 0.02, computation can be directly carried out without invoking preconditioning. For flows in different Mach number regimes, i.e., low, medium, and high Mach numbers, one only needs to adjust one or two parameters in the scheme. Several examples with low and high Mach numbers are demonstrated in this paper. Thus, the ETAU scheme is applicable to a broad spectrum of flow regimes ranging from high supersonic to low subsonic, appropriate for both CFD (computational fluid dynamics) and CAA (computational aeroacoustics).

  14. A Spatial Domain Quantum Watermarking Scheme

    NASA Astrophysics Data System (ADS)

    Wei, Zhan-Hong; Chen, Xiu-Bo; Xu, Shu-Jiang; Niu, Xin-Xin; Yang, Yi-Xian

    2016-07-01

    This paper presents a spatial domain quantum watermarking scheme. For a quantum watermarking scheme, a feasible quantum circuit is a key to achieve it. This paper gives a feasible quantum circuit for the presented scheme. In order to give the quantum circuit, a new quantum multi-control rotation gate, which can be achieved with quantum basic gates, is designed. With this quantum circuit, our scheme can arbitrarily control the embedding position of watermark images on carrier images with the aid of auxiliary qubits. Besides reversely acting the given quantum circuit, the paper gives another watermark extracting algorithm based on quantum measurements. Moreover, this paper also gives a new quantum image scrambling method and its quantum circuit. Differ from other quantum watermarking schemes, all given quantum circuits can be implemented with basic quantum gates. Moreover, the scheme is a spatial domain watermarking scheme, and is not based on any transform algorithm on quantum images. Meanwhile, it can make sure the watermark be secure even though the watermark has been found. With the given quantum circuit, this paper implements simulation experiments for the presented scheme. The experimental result shows that the scheme does well in the visual quality and the embedding capacity. Supported by the National Natural Science Foundation of China under Grant Nos. 61272514, 61170272, 61373131, 61121061, 61411146001, the program for New Century Excellent Talents under Grant No. NCET-13-0681, the National Development Foundation for Cryptological Research (Grant No. MMJJ201401012) and the Fok Ying Tung Education Foundation under Grant No. 131067, and the Shandong Provincial Natural Science Foundation of China under Grant No. ZR2013FM025

  15. Chaotic cryptographic scheme and its randomness evaluation

    NASA Astrophysics Data System (ADS)

    Stoyanov, B. P.

    2012-10-01

    We propose a new cryptographic scheme based on the Lorenz chaos attractor and 32 bit bent Boolean function. We evaluated the keystream generated by the scheme with batteries of the NIST statistical tests. We also applied a number of statistical analysis techniques, such as calculating histograms, correlations between two adjacent pixels, information entropy, and differential resistance, all refer to images encrypted by the proposed system. The results of the analysis show that the new cryptographic scheme ensures a secure way for sending digital data with potential applications in real-time image encryption.

  16. Finite-volume scheme for anisotropic diffusion

    SciTech Connect

    Es, Bram van; Koren, Barry; Blank, Hugo J. de

    2016-02-01

    In this paper, we apply a special finite-volume scheme, limited to smooth temperature distributions and Cartesian grids, to test the importance of connectivity of the finite volumes. The area of application is nuclear fusion plasma with field line aligned temperature gradients and extreme anisotropy. We apply the scheme to the anisotropic heat-conduction equation, and compare its results with those of existing finite-volume schemes for anisotropic diffusion. Also, we introduce a general model adaptation of the steady diffusion equation for extremely anisotropic diffusion problems with closed field lines.

  17. The Overseas Doctors Training Scheme: failing expectations.

    PubMed Central

    Richards, T.

    1994-01-01

    The Overseas Doctors Training Scheme needs appraisal. Set up 10 years ago to improve the quality of postgraduate training that overseas (non-European) doctors receive in Britain, the scheme has been popular, but it is questionable how far it has achieved its aims. If Britain is to continue to employ large numbers of overseas doctors in training grades, both through the scheme and through independent arrangements, the apparent mismatch between their expectations and the reality of what Britain offers must be tackled. Images p1629-a PMID:7993422

  18. The GEMPAK Barnes objective analysis scheme

    NASA Technical Reports Server (NTRS)

    Koch, S. E.; Desjardins, M.; Kocin, P. J.

    1981-01-01

    GEMPAK, an interactive computer software system developed for the purpose of assimilating, analyzing, and displaying various conventional and satellite meteorological data types is discussed. The objective map analysis scheme possesses certain characteristics that allowed it to be adapted to meet the analysis needs GEMPAK. Those characteristics and the specific adaptation of the scheme to GEMPAK are described. A step-by-step guide for using the GEMPAK Barnes scheme on an interactive computer (in real time) to analyze various types of meteorological datasets is also presented.

  19. A diagonally inverted LU implicit multigrid scheme

    NASA Technical Reports Server (NTRS)

    Yokota, Jeffrey W.; Caughey, David A.; Chima, Rodrick V.

    1988-01-01

    A new Diagonally Inverted LU Implicit scheme is developed within the framework of the multigrid method for the 3-D unsteady Euler equations. The matrix systems that are to be inverted in the LU scheme are treated by local diagonalizing transformations that decouple them into systems of scalar equations. Unlike the Diagonalized ADI method, the time accuracy of the LU scheme is not reduced since the diagonalization procedure does not destroy time conservation. Even more importantly, this diagonalization significantly reduces the computational effort required to solve the LU approximation and therefore transforms it into a more efficient method of numerically solving the 3-D Euler equations.

  20. A classification scheme for chimera states

    NASA Astrophysics Data System (ADS)

    Kemeth, Felix P.; Haugland, Sindre W.; Schmidt, Lennart; Kevrekidis, Ioannis G.; Krischer, Katharina

    2016-09-01

    We present a universal characterization scheme for chimera states applicable to both numerical and experimental data sets. The scheme is based on two correlation measures that enable a meaningful definition of chimera states as well as their classification into three categories: stationary, turbulent, and breathing. In addition, these categories can be further subdivided according to the time-stationarity of these two measures. We demonstrate that this approach is both consistent with previously recognized chimera states and enables us to classify states as chimeras which have not been categorized as such before. Furthermore, the scheme allows for a qualitative and quantitative comparison of experimental chimeras with chimeras obtained through numerical simulations.

  1. Galilean invariant resummation schemes of cosmological perturbations

    NASA Astrophysics Data System (ADS)

    Peloso, Marco; Pietroni, Massimo

    2017-01-01

    Many of the methods proposed so far to go beyond Standard Perturbation Theory break invariance under time-dependent boosts (denoted here as extended Galilean Invariance, or GI). This gives rise to spurious large scale effects which spoil the small scale predictions of these approximation schemes. By using consistency relations we derive fully non-perturbative constraints that GI imposes on correlation functions. We then introduce a method to quantify the amount of GI breaking of a given scheme, and to correct it by properly tailored counterterms. Finally, we formulate resummation schemes which are manifestly GI, discuss their general features, and implement them in the so called Time-Flow, or TRG, equations.

  2. A concatenated coding scheme for error control

    NASA Technical Reports Server (NTRS)

    Lin, S.

    1985-01-01

    A concatenated coding scheme for error contol in data communications was analyzed. The inner code is used for both error correction and detection, however the outer code is used only for error detection. A retransmission is requested if either the inner code decoder fails to make a successful decoding or the outer code decoder detects the presence of errors after the inner code decoding. Probability of undetected error of the proposed scheme is derived. An efficient method for computing this probability is presented. Throughout efficiency of the proposed error control scheme incorporated with a selective repeat ARQ retransmission strategy is analyzed.

  3. ONU Power Saving Scheme for EPON System

    NASA Astrophysics Data System (ADS)

    Mukai, Hiroaki; Tano, Fumihiko; Tanaka, Masaki; Kozaki, Seiji; Yamanaka, Hideaki

    PON (Passive Optical Network) achieves FTTH (Fiber To The Home) economically, by sharing an optical fiber among plural subscribers. Recently, global climate change has been recognized as a serious near term problem. Power saving techniques for electronic devices are important. In PON system, the ONU (Optical Network Unit) power saving scheme has been studied and defined in XG-PON. In this paper, we propose an ONU power saving scheme for EPON. Then, we present an analysis of the power reduction effect and the data transmission delay caused by the ONU power saving scheme. According to the analysis, we propose an efficient provisioning method for the ONU power saving scheme which is applicable to both of XG-PON and EPON.

  4. Optimal Symmetric Ternary Quantum Encryption Schemes

    NASA Astrophysics Data System (ADS)

    Wang, Yu-qi; She, Kun; Huang, Ru-fen; Ouyang, Zhong

    2016-11-01

    In this paper, we present two definitions of the orthogonality and orthogonal rate of an encryption operator, and we provide a verification process for the former. Then, four improved ternary quantum encryption schemes are constructed. Compared with Scheme 1 (see Section 2.3), these four schemes demonstrate significant improvements in term of calculation and execution efficiency. Especially, under the premise of the orthogonal rate ɛ as secure parameter, Scheme 3 (see Section 4.1) shows the highest level of security among them. Through custom interpolation functions, the ternary secret key source, which is composed of the digits 0, 1 and 2, is constructed. Finally, we discuss the security of both the ternary encryption operator and the secret key source, and both of them show a high level of security and high performance in execution efficiency.

  5. Robust Synchronization Schemes for Dynamic Channel Environments

    NASA Technical Reports Server (NTRS)

    Xiong, Fugin

    2003-01-01

    Professor Xiong will investigate robust synchronization schemes for dynamic channel environment. A sliding window will be investigated for symbol timing synchronizer and an open loop carrier estimator for carrier synchronization. Matlab/Simulink will be used for modeling and simulations.

  6. A concatenated coding scheme for error control

    NASA Technical Reports Server (NTRS)

    Kasami, T.; Fujiwara, T.; Lin, S.

    1986-01-01

    In this paper, a concatenated coding scheme for error control in data communications is presented and analyzed. In this scheme, the inner code is used for both error correction and detection; however, the outer code is used only for error detection. A retransmission is requested if either the inner code decoder fails to make a successful decoding or the outer code decoder detects the presence of errors after the inner code decoding. Probability of undetected error (or decoding error) of the proposed scheme is derived. An efficient method for computing this probability is presented. Throughput efficiency of the proposed error control scheme incorporated with a selective-repeat ARQ retransmission strategy is also analyzed. Three specific examples are presented. One of the examples is proposed for error control in the NASA Telecommand System.

  7. High-Order Energy Stable WENO Schemes

    NASA Technical Reports Server (NTRS)

    Yamaleev, Nail K.; Carpenter, Mark H.

    2009-01-01

    A third-order Energy Stable Weighted Essentially Non-Oscillatory (ESWENO) finite difference scheme developed by Yamaleev and Carpenter was proven to be stable in the energy norm for both continuous and discontinuous solutions of systems of linear hyperbolic equations. Herein, a systematic approach is presented that enables 'energy stable' modifications for existing WENO schemes of any order. The technique is demonstrated by developing a one-parameter family of fifth-order upwind-biased ESWENO schemes; ESWENO schemes up to eighth order are presented in the appendix. New weight functions are also developed that provide (1) formal consistency, (2) much faster convergence for smooth solutions with an arbitrary number of vanishing derivatives, and (3) improved resolution near strong discontinuities.

  8. A robust coding scheme for packet video

    NASA Technical Reports Server (NTRS)

    Chen, Yun-Chung; Sayood, Khalid; Nelson, Don J.

    1992-01-01

    A layered packet video coding algorithm based on a progressive transmission scheme is presented. The algorithm provides good compression and can handle significant packet loss with graceful degradation in the reconstruction sequence. Simulation results for various conditions are presented.

  9. Renormalization scheme dependence with renormalization group summation

    NASA Astrophysics Data System (ADS)

    McKeon, D. G. C.

    2015-08-01

    We consider all perturbative radiative corrections to the total e+e- annihilation cross section Re+e- showing how the renormalization group (RG) equation associated with the radiatively induced mass scale μ can be used to sum the logarithmic contributions in two ways. First of all, one can sum leading-log, next-to-leading-log, etc., contributions to Re+e- using in turn the one-loop, two-loop, etc., contributions to the RG function β . A second summation shows how all logarithmic corrections to Re+e- can be expressed entirely in terms of the log-independent contributions when one employs the full β -function. Next, using Stevenson's characterization of any choice of renormalization scheme by the use of the contributions to the β -function arising beyond two-loop order, we examine the RG scheme dependence in Re+e- when using the second way of summing logarithms. The renormalization scheme invariants that arise are then related to the renormalization scheme invariants found by Stevenson. We next consider two choices of the renormalization scheme, one which can be used to express Re+e- solely in terms of two powers of a running coupling, and the second which can be used to express Re+e- as an infinite series in the two-loop running coupling (i.e., a Lambert W -function). In both cases, Re+e- is expressed solely in terms of renormalization scheme invariant parameters that are to be computed by a perturbative evaluation of Re+e-. We then establish how in general the coupling constant arising in one renormalization scheme can be expressed as a power series of the coupling arising in any other scheme. We then establish how, by using a different renormalization mass scale at each order of perturbation theory, all renormalization scheme dependence can be absorbed into these mass scales when one uses the second way of summing logarithmic corrections to Re+e-. We then employ the approach to renormalization scheme dependency that we have applied to Re+e- to a RG summed

  10. Asynchronous Communication Scheme For Hypercube Computer

    NASA Technical Reports Server (NTRS)

    Madan, Herb S.

    1988-01-01

    Scheme devised for asynchronous-message communication system for Mark III hypercube concurrent-processor network. Network consists of up to 1,024 processing elements connected electrically as though were at corners of 10-dimensional cube. Each node contains two Motorola 68020 processors along with Motorola 68881 floating-point processor utilizing up to 4 megabytes of shared dynamic random-access memory. Scheme intended to support applications requiring passage of both polled or solicited and unsolicited messages.

  11. Dynamic Restarting Schemes for Eigenvalue Problems

    SciTech Connect

    Wu, Kesheng; Simon, Horst D.

    1999-03-10

    In studies of restarted Davidson method, a dynamic thick-restart scheme was found to be excellent in improving the overall effectiveness of the eigen value method. This paper extends the study of the dynamic thick-restart scheme to the Lanczos method for symmetric eigen value problems and systematically explore a range of heuristics and strategies. We conduct a series of numerical tests to determine their relative strength and weakness on a class of electronic structure calculation problems.

  12. Simplified Learning Scheme For Analog Neural Network

    NASA Technical Reports Server (NTRS)

    Eberhardt, Silvio P.

    1991-01-01

    Synaptic connections adjusted one at a time in small increments. Simplified gradient-descent learning scheme for electronic neural-network processor less efficient than better-known back-propagation scheme, but offers two advantages: easily implemented in circuitry because data-access circuitry separated from learning circuitry; and independence of data-access circuitry makes possible to implement feedforward as well as feedback networks, including those of multiple-attractor type. Important in such applications as recognition of patterns.

  13. Finance schemes for funding private orthodontic treatment.

    PubMed

    Perks, S

    1997-02-01

    Over the last ten years there has been a steady increase in the volume of private dental treatment and numerous finance schemes have been developed to help both patients and dentists. Private orthodontic treatment is increasing and the purpose of this article is to summarise the main features of the schemes currently available to fund private orthodontic treatment and to provide a source of reference.

  14. Simplification of the unified gas kinetic scheme

    NASA Astrophysics Data System (ADS)

    Chen, Songze; Guo, Zhaoli; Xu, Kun

    2016-08-01

    The unified gas kinetic scheme (UGKS) is an asymptotic preserving (AP) scheme for kinetic equations. It is superior for transition flow simulation and has been validated in the past years. However, compared to the well-known discrete ordinate method (DOM), which is a classical numerical method solving the kinetic equations, the UGKS needs more computational resources. In this study, we propose a simplification of the unified gas kinetic scheme. It allows almost identical numerical cost as the DOM, but predicts numerical results as accurate as the UGKS. In the simplified scheme, the numerical flux for the velocity distribution function and the numerical flux for the macroscopic conservative quantities are evaluated separately. The equilibrium part of the UGKS flux is calculated by analytical solution instead of the numerical quadrature in velocity space. The simplification is equivalent to a flux hybridization of the gas kinetic scheme for the Navier-Stokes (NS) equations and the conventional discrete ordinate method. Several simplification strategies are tested, through which we can identify the key ingredient of the Navier-Stokes asymptotic preserving property. Numerical tests show that, as long as the collision effect is built into the macroscopic numerical flux, the numerical scheme is Navier-Stokes asymptotic preserving, regardless the accuracy of the microscopic numerical flux for the velocity distribution function.

  15. Efficient multiparty quantum-secret-sharing schemes

    SciTech Connect

    Xiao Li; Deng Fuguo; Long Guilu; Pan Jianwei

    2004-05-01

    In this work, we generalize the quantum-secret-sharing scheme of Hillery, Buzek, and Berthiaume [Phys. Rev. A 59, 1829 (1999)] into arbitrary multiparties. Explicit expressions for the shared secret bit is given. It is shown that in the Hillery-Buzek-Berthiaume quantum-secret-sharing scheme the secret information is shared in the parity of binary strings formed by the measured outcomes of the participants. In addition, we have increased the efficiency of the quantum-secret-sharing scheme by generalizing two techniques from quantum key distribution. The favored-measuring-basis quantum-secret-sharing scheme is developed from the Lo-Chau-Ardehali technique [H. K. Lo, H. F. Chau, and M. Ardehali, e-print quant-ph/0011056] where all the participants choose their measuring-basis asymmetrically, and the measuring-basis-encrypted quantum-secret-sharing scheme is developed from the Hwang-Koh-Han technique [W. Y. Hwang, I. G. Koh, and Y. D. Han, Phys. Lett. A 244, 489 (1998)] where all participants choose their measuring basis according to a control key. Both schemes are asymptotically 100% in efficiency, hence nearly all the Greenberger-Horne-Zeilinger states in a quantum-secret-sharing process are used to generate shared secret information.

  16. FRESCO: flexible alignment with rectangle scoring schemes.

    PubMed

    Dalca, A V; Brudno, M

    2008-01-01

    While the popular DNA sequence alignment tools incorporate powerful heuristics to allow for fast and accurate alignment of DNA, most of them still optimize the classical Needleman Wunsch scoring scheme. The development of novel scoring schemes is often hampered by the difficulty of finding an optimizing algorithm for each non-trivial scheme. In this paper we define the broad class of rectangle scoring schemes, and describe an algorithm and tool that can align two sequences with an arbitrary rectangle scoring scheme in polynomial time. Rectangle scoring schemes encompass some of the popular alignment scoring metrics currently in use, as well as many other functions. We investigate a novel scoring function based on minimizing the expected number of random diagonals observed with the given scores and show that it rivals the LAGAN and Clustal-W aligners, without using any biological or evolutionary parameters. The FRESCO program, freely available at http://compbio.cs.toronto.edu/fresco, gives bioinformatics researchers the ability to quickly compare the performance of other complex scoring formulas without having to implement new algorithms to optimize them.

  17. Effects of dietary protein levels during rearing and dietary energy levels during lay on body composition and reproduction in broiler breeder females.

    PubMed

    van Emous, R A; Kwakkel, R P; van Krimpen, M M; Hendriks, W H

    2015-05-01

    A study with a 2 × 3 × 2 factorial arrangement was conducted to determine the effects of 2 dietary protein levels (high = CPh and low = CPl) during rearing, 3 dietary energy levels (3,000, MEh1; 2,800, MEs1; and 2,600, MEl1, kcal/kg AMEn, respectively) during the first phase of lay, and 2 dietary energy levels (2,800, MEs2; and 3,000, MEh2, kcal/kg AMEn, respectively) during the second phase of lay on body composition and reproduction in broiler breeders. No meaningful interactions for energy and protein treatments within the different phases of the study were found and, therefore, this paper focusses on the main effects. Pullets fed the CPl diet had a 12.8% higher feed intake, 14% lower breast muscle, and 97% higher abdominal fat pad portion at 22 wk age. The increased abdominal fat pad and decreased breast muscle of the CPl compared to the CPh birds increased hatchability during the first phase of lay, due to a decreased embryonic mortality between d 10 to 21 of incubation, and increased egg production during the second phase of lay. Feeding birds the MEh1 and MEl1 diets slightly decreased egg production compared to the MEs1 birds. Birds fed the MEh1 diet showed a higher mortality compared to the birds fed the MEs1 and MEl1 diets. Feeding birds the MEh2 diet did not affect egg production, increased hatchability of fertile eggs, decreased embryonic mortality between d 3 to 21 of incubation, and increased the number of first-grade chicks. It was concluded that a low-protein diet during rearing changed body composition with positive effects on incubation traits during the first phase of lay and improved egg production during the second phase of lay in broiler breeders. A high-energy or low-energy diet compared to a standard diet during the first phase of lay slightly decreased total and settable egg numbers while a high-energy diet during the second phase of lay increased hatchability and number of saleable chicks.

  18. Energy Levels of a Hydrogenic Impurity in Gallium ARSENIDE/GALLIUM(1-X) Aluminum(x) Arsenide Multiple-Quantum Structures in a Magnetic Field

    NASA Astrophysics Data System (ADS)

    Nguyen, Nghia Trong

    Energy levels of a hydrogenic impurity (Si) in the (GaAs/Ga_{1-x}Al_{x }As) quantum-well systems with and without an applied magnetic field perpendicular to the interfaces have been studied theoretically. A variational approach employing the envelope wavefunction approximation has been used. The envelope wavefunction is chosen to be a product of a combination (mixing) of one or more confined states of a free electron in the one dimensional quantum-well potential considered with Gaussian trial functions. First, the study is focused on a coupled double -quantum-well model which serves as a bridge between the single-, and multiple-quantum-well structures. It is found that the binding energies depend significantly upon the well width, the barrier width, the location of the impurity, and the magnetic field. A comparison with recent experiments demonstrates that intersubband mixing plus the difference in electron effective-masses in the two semiconductors should be included in the calculations. Next, the problem is extended to the cases of multiple-quantum-well model with narrow barriers. For the doped well at the center of the structure in zero field, the calculated binding energies do not change in any significant way beyond 15 periods for either of two structures investigated (with periodicities of 80A well-9A barrier and 40A well -9A barrier). Calculations are also performed for superlattices with 15 periods in the presence of the magnetic field. Very good agreement is obtained in comparing the results with recent measurements. For the doped well at various locations within the structure, the outer boundary of the finite superlattice (15 wells) has significant effect on the binding energies, especially when the doped well is less than 4 wells away from the boundary. Finally, in a departure from above approach, we have attempted to simplify the problem by subsumming the entire effect of the superlattice periodic potential in the electron effective-mass (miniband

  19. An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires

    NASA Astrophysics Data System (ADS)

    Arsoski, V. V.; Čukarić, N. A.; Tadić, M. Ž.; Peeters, F. M.

    2015-12-01

    The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrödinger equation, which is written in cylindrical coordinates φ, ρ, and z. We show that a direct discretization of the Schrödinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function ψ(ρ) with the function F(ρ) = ψ(ρ) √{ ρ } and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrödinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few ρ-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core-shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrödinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes.

  20. Rotational energy surface and quasiclassical analysis of the rotational energy level cluster formation in the ground vibrational state of PH 3

    NASA Astrophysics Data System (ADS)

    Petrov, Sergey V.; Kozlovskii, Borislav M.

    2007-06-01

    We report and substantiate a method for constructing the rotational energy surface (RES) of a molecule as a pure classical object. For an arbitrary molecule we start from the potential energy surface rather than from a conventional "effective Hamiltonian". The method is used for constructing the RES of the PH 3 molecule in its ground vibrational state. We have used an ab initio potential energy surface [D. Wang, Q. Shi, Q.-S. Zhu, J. Chem. Phys. 112 (2000) 9624-9631; S.N. Yurchenko, M. Carvajal, P. Jensen, F. Herregodts, T.R. Huet, Chem. Phys. 290 (2003) 59-67.]. The shape of the RES is shown not to change for J from 0 to 120. The procedure of quasiclassical quantization of the RES was also undertaken, yielding a set of quasiclassical critical values of the angular momentum. The results explain the structure of quantum rotational energy levels obtained by variational calculations [S.N. Yurchenko, W. Thiel, S. Patchkovskii, P. Jensen, Phys. Chem. Chem. Phys. 7 (2005) 573-582].

  1. Assisted extraction of the energy level spacings and lever arms in direct current bias measurements of one-dimensional quantum wires, using an image recognition routine

    NASA Astrophysics Data System (ADS)

    Lesage, A. A. J.; Smith, L. W.; Al-Taie, H.; See, P.; Griffiths, J. P.; Farrer, I.; Jones, G. A. C.; Ritchie, D. A.; Kelly, M. J.; Smith, C. G.

    2015-01-01

    A multiplexer technique is used to individually measure an array of 256 split gates on a single GaAs/AlGaAs heterostructure. This results in the generation of large volumes of data, which requires the development of automated data analysis routines. An algorithm is developed to find the spacing between discrete energy levels, which form due to transverse confinement from the split gate. The lever arm, which relates split gate voltage to energy, is also found from the measured data. This reduces the time spent on the analysis. Comparison with estimates obtained visually shows that the algorithm returns reliable results for subband spacing of split gates measured at 1.4 K. The routine is also used to assess direct current bias spectroscopy measurements at lower temperatures (50 mK). This technique is versatile and can be extended to other types of measurements. For example, it is used to extract the magnetic field at which Zeeman-split 1D subbands cross one another.

  2. Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm-1

    NASA Astrophysics Data System (ADS)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2014-03-01

    A purely ab initio potential energy surface (PES) was refined with selected 32S16O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (σRMS) for all J = 0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm-1. Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296 K and covers up to 8000 cm-1. Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85%-90%. Our predictions for 34S16O2 band origins, higher energy 32S16O2 band origins and missing 32S16O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict 32/34S16O2 band origins below 5500 cm-1 with 0.01-0.03 cm-1 uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

  3. Optimization of the Energy Level Alignment between the Photoactive Layer and the Cathode Contact Utilizing Solution-Processed Hafnium Acetylacetonate as Buffer Layer for Efficient Polymer Solar Cells.

    PubMed

    Yu, Lu; Li, Qiuxiang; Shi, Zhenzhen; Liu, Hao; Wang, Yaping; Wang, Fuzhi; Zhang, Bing; Dai, Songyuan; Lin, Jun; Tan, Zhan'ao

    2016-01-13

    The insertion of an appropriate interfacial buffer layer between the photoactive layer and the contact electrodes makes a great impact on the performance of polymer solar cells (PSCs). Ideal interfacial buffer layers could minimize the interfacial traps and the interfacial barriers caused by the incompatibility between the photoactive layer and the electrodes. In this work, we utilized solution-processed hafnium(IV) acetylacetonate (Hf(acac)4) as an effective cathode buffer layer (CBL) in PSCs to optimize the energy level alignment between the photoactive layer and the cathode contact, with the short-circuit current density (Jsc), open-circuit voltage (Voc), and fill factor (FF) all simultaneously improved with Hf(acac)4 CBL, leading to enhanced power conversion efficiencies (PCEs). Ultraviolet photoemission spectroscopy (UPS) and scanning Kelvin probe microscopy (SKPM) were performed to confirm that the interfacial dipoles were formed with the same orientation direction as the built-in potential between the photoactive layer and Hf(acac)4 CBL, benefiting the exciton separation and electron transport/extraction. In addition, the optical characteristics and surface morphology of the Hf(acac)4 CBL were also investigated.

  4. Fine-structure calculations of energy levels, oscillator strengths, and transition probabilities for sodium-like ions (Co XVII-Kr XXVI)

    SciTech Connect

    Younis, W.O. . E-mail: waleedegy2005@yahoo.com; Allam, S.H.; El-Sherbini, Th.M.

    2006-03-15

    We have calculated fine-structure energy levels, oscillator strengths and transition probabilities for transitions among the terms belonging to the 1s{sup 2}2s{sup 2}2p{sup 6} ns ({sup 2}S), 1s{sup 2}2s{sup 2}2p{sup 6} np ({sup 2}P), 1s{sup 2}2s{sup 2}2p{sup 6} nd ({sup 2}D) (n = 3, 4, 5), and 1s{sup 2}2s{sup 2}2p{sup 6} nf ({sup 2}F) (n = 4, 5) configurations. The calculations are based upon the general configuration-interaction code CIV3 of Hibbert which uses orthonormal orbitals of radial functions expressed as superpositions of normalized Slater-type orbitals. Our calculated values are compared with experimental and other theoretical results where a satisfactory agreement is found. We also report on some unpublished energy values and oscillator strengths.

  5. Extended Calculations with Spectroscopic Accuracy: Energy Levels and Transition Properties for the Fluorine-like Isoelectronic Sequence with Z = 24-30

    NASA Astrophysics Data System (ADS)

    Si, R.; Li, S.; Guo, X. L.; Chen, Z. B.; Brage, T.; Jönsson, P.; Wang, K.; Yan, J.; Chen, C. Y.; Zou, Y. M.

    2016-12-01

    We have performed extensive multiconfiguration Dirac-Hartree-Fock calculations and second-order many-body perturbation calculations for F-like ions with Z = 24-30. Energy levels and transition rates for electric dipole (E1), electric-quadrupole (E2), electric-octupole (E3), magnetic dipole (M1), and magnetic-quadrupole (M2) transitions, as well as radiative lifetimes, are provided for the lowest 200 levels belonging to the 1{s}22{s}22{p}5, 1{s}22s2{p}6, 1{s}22{s}22{p}43l, 1{s}22s2{p}53l, 1{s}22{p}63l, and 1{s}22{s}22{p}44l configurations of each ion. The results from the two sets of calculations are in excellent agreement. Extensive comparisons are also made with other theoretical results and observed data from the CHIANTI and NIST databases. The present energies and wavelengths are believed to be accurate enough to aid line identifications involving the n = 3 and n = 4 configurations, for which observations are largely missing. The calculated wavelengths and transition data will be useful in the modeling and diagnostics of astrophysical and fusion plasmas.

  6. Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

    NASA Technical Reports Server (NTRS)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2014-01-01

    A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

  7. Energy levels of terbium(III) in the elpasolite Cs2NaTbBr6. II. A correlation crystal field analysis

    NASA Astrophysics Data System (ADS)

    McCaw, C. S.; Denning, R. G.

    A set of more than 100 electronic energy levels in Cs2NaTbBr6, extending from the ground state to 5H4, is used to test different models of the correlation crystal field (CCF). These are based on Judd's orthogonal g(k)iQ two-electron operators, and more specifically on contributions due to spin-correlation, or ligand polarization. Similar data from Cs2NaTbCl6 and Cs2NaTbF6 has also been analysed. Only fourth-rank operators make clear improvements to the quality of the fit in deviant multiplets. Empirically the g7(4) and g9(4) operators are found to be the most effective. Although fourth-rank operators achieve modest success in correcting the calculated spread of the multiplets, no single operator has a significant impact on the shortcomings of the one-body crystal field. This result is discussed in terms of the limitations of an effective-operator Hamiltonian.

  8. Investigation of possible correlation between α -particle preformation probability and energy levels for α emitters with 74 ≤Z ≤83

    NASA Astrophysics Data System (ADS)

    Ismail, M.; Adel, A.

    2014-12-01

    The preformation probability of an α cluster inside radioactive parent nuclei is investigated. The calculations are employed in the framework of the density-dependent cluster model for both even-even and odd-A isotopes with 74 ≤Z ≤83 . A realistic density-dependent nucleon-nucleon (N N ) interaction with a finite-range exchange part is used to calculate the microscopic α -nucleus potential in the well-established double-folding model. The main effect of antisymmetrization under exchange of nucleons between the α and daughter nuclei has been included in the folding model through the finite-range exchange part of the N N interaction. The calculated potential is then implemented to find both the assault frequency and the penetration probability of the α particle by means of the Wentzel-Kramers-Brillouin approximation in combination with the Bohr-Sommerfeld quantization condition. We investigated the correlation between the α -particle preformation probability, Sα, and the energy levels of the parent nucleus for α emitters with atomic number 74 ≤Z ≤83 . Based on the similarity in the behavior of Sα with the neutron number for two nuclei, we try to predict or confirm the unknown or doubted nuclear spins and parities in this mass region.

  9. The Aer protein and the serine chemoreceptor Tsr independently sense intracellular energy levels and transduce oxygen, redox, and energy signals for Escherichia coli behavior

    PubMed Central

    Rebbapragada, Anuradha; Johnson, Mark S.; Harding, Gordon P.; Zuccarelli, Anthony J.; Fletcher, Hansel M.; Zhulin, Igor B.; Taylor, Barry L.

    1997-01-01

    We identified a protein, Aer, as a signal transducer that senses intracellular energy levels rather than the external environment and that transduces signals for aerotaxis (taxis to oxygen) and other energy-dependent behavioral responses in Escherichia coli. Domains in Aer are similar to the signaling domain in chemotaxis receptors and the putative oxygen-sensing domain of some transcriptional activators. A putative FAD-binding site in the N-terminal domain of Aer shares a consensus sequence with the NifL, Bat, and Wc-1 signal-transducing proteins that regulate gene expression in response to redox changes, oxygen, and blue light, respectively. A double mutant deficient in aer and tsr, which codes for the serine chemoreceptor, was negative for aerotaxis, redox taxis, and glycerol taxis, each of which requires the proton motive force and/or electron transport system for signaling. We propose that Aer and Tsr sense the proton motive force or cellular redox state and thereby integrate diverse signals that guide E. coli to environments where maximal energy is available for growth. PMID:9380671

  10. CH3NH3PbI3-xClx under Different Fabrication Strategies: Electronic Structures and Energy-Level Alignment with an Organic Hole Transport Material.

    PubMed

    Wang, Rongbin; Wu, Chen; Hu, Yun; Li, Jitao; Shen, Pengfei; Wang, Qi; Liao, Liangsheng; Liu, Lijia; Duhm, Steffen

    2017-03-01

    We report a photoelectron spectroscopy study on the electronic structure of CH3NH3PbI3-xClx thin films fabricated by physical evaporation from CH3NH3I and PbCl2 precursors, including (1) simultaneously evaporation and (2) sequential evaporation. The results are compared with CH3NH3PbI3-xClx made using conventional solution chemistry (i.e., spin-coating). Depending on the fabrication method, CH3NH3PbI3-xClx films show different chemical constituents in the near-surface region, leading to disparities in their energetic levels. The chemical identities of the surface species are revealed by an in situ study on the sequentially evaporated film. Moreover, air-exposure treatment also greatly alters the energetic levels of the film. Using hole transport layer of N,N'-di(1-naphthyl)-N,N'-diphenylbenzidine (NPB) as a model system, we find that the energy-level alignment with the spin-coated film after air exposure is most suitable for efficient hole transport.

  11. Effects of sex and protein and energy levels in the diet on the blood parameters of the chukar partridge (Alectoris chukar).

    PubMed

    Ozek, K; Bahtiyarca, Y

    2004-04-01

    1. The effects of sex and dietary composition were investigated in 48 male and 48 female 16-week old chukar partridges. 2. Sixteen starter and 16 grower diets were arranged in a 4 x 4 factorial design with 4 concentration of crude protein (CP) and 4 concentration of metabolizable energy (ME). 3. Blood samples were collected at 16 weeks of age and analysed for total protein, triglycerides, uric acid, total cholesterol, glucose, calcium, phosphorus, sodium, potassium and chlorine. 4. There were no significant effects of sex on the measured parameters. 5. Serum total protein was highest in partridges fed on a diet containing 200/175 g CP/kg (starter grower). Serum cholesterol concentrations of partridge fed the diet with 240/200 or 280/225 g CP/kg were significantly higher than that for partridge fed diets containing a lower gCP/kg. 6. Serum total protein and glucose levels significantly decreased as dietary energy level was increased. Serum triglycerides and calcium were highest in partridge fed on the diets containing 13.39/13.81 and 11.71/12.55 ME MJ/kg, respectively. Serum phosphorus and chloride levels were highest in partridges given the diet containing 10.88/11.92 ME MJ/kg. 7. There were significant interactions between the effects of CP and ME on serum triglycerides, sodium and potassium levels. 8 The results of this study suggested that dietary CP, and especially ME concentration, significantly affect blood parameters in chukar partridge.

  12. Oligomycin A-induced inhibition of mitochondrial ATP-synthase activity suppresses boar sperm motility and in vitro capacitation achievement without modifying overall sperm energy levels.

    PubMed

    Ramió-Lluch, Laura; Yeste, Marc; Fernández-Novell, Josep M; Estrada, Efrén; Rocha, Luiz; Cebrián-Pérez, José A; Muiño-Blanco, Teresa; Concha, Ilona I; Ramírez, Alfredo; Rodríguez-Gil, Joan E

    2014-01-01

    Incubation of boar spermatozoa in a capacitation medium with oligomycin A, a specific inhibitor of the F0 component of the mitochondrial ATP synthase, induced an immediate and almost complete immobilisation of cells. Oligomycin A also inhibited the ability of spermatozoa to achieve feasible in vitro capacitation (IVC), as measured through IVC-compatible changes in motility patterns, tyrosine phosphorylation levels of the acrosomal p32 protein, membrane fluidity and the ability of spermatozoa to achieve subsequent, progesterone-induced in vitro acrosome exocytosis (IVAE). Both inhibitory effects were caused without changes in the rhythm of O2 consumption, intracellular ATP levels or mitochondrial membrane potential (MMP). IVAE was accompanied by a fast and intense peak in O2 consumption and ATP levels in control spermatozoa. Oligomycin A also inhibited progesterone-induced IVAE as well as the concomitant peaks of O2 consumption and ATP levels. The effect of oligomycin on IVAE was also accompanied by concomitant alterations in the IVAE-induced changes on intracellular Ca(2+) levels and MMP. Our results suggest that the oligomycin A-sensitive mitochondrial ATP-synthase activity is instrumental in the achievement of an adequate boar sperm motion pattern, IVC and IVAE. However, this effect seems not to be linked to changes in the overall maintenance of adequate energy levels in stages other than IVAE.

  13. Quantum and classical dynamics of H + CaCl(X (2)Σ(+)) → HCl + Ca((1)S) reaction and vibrational energy levels of the HCaCl complex.

    PubMed

    Tan, Rui Shan; Zhai, Huan Chen; Gao, Feng; Tong, Dianmin; Lin, Shi Ying

    2016-06-21

    We carried out accurate quantum wave packet as well as quasi-classical trajectory (QCT) calculations for H + CaCl (νi = 0, ji = 0) reaction occurring on an adiabatic ground state using the recent ab initio potential energy surface to obtain the quantum and QCT reaction probabilities for several partial waves (J = 0, 10, and 20) as well as state resolved QCT integral and differential cross sections. The complete list of vibrational energy levels supported by the intermediate HCaCl complex is also obtained using the Lanczos algorithm. The QCT reaction probabilities show excellent agreement with the quantum ones except for the failure in reproducing the highly oscillatory resonance structure. Despite the fact that the reaction is exothermic and the existence of a barrier that is energetically lower than the bottom of the reactant valley, the reaction probability for J = 0 shows threshold-like behavior and the reactivity all through the energies is very low (<0.1). The dynamical features at two different energy regions (<0.35 eV and >0.35 eV) are found to be different drastically from each other. The analyses of these results suggest that the reaction is governed by one of the two different types of reaction mechanism, one is the direct mechanism at the high energy region and the other is the indirect mechanism at the low energy region by which the reaction proceeds through the long-lived intermediate complex followed by a statistical dissociation into asymptotic channels.

  14. Location of trivalent lanthanide dopant energy levels in (Lu{sub 0.5}Gd{sub 0.5}){sub 2}O{sub 3}

    SciTech Connect

    Retot, H.; Viana, B.; Bessiere, A.; Galtayries, A.

    2011-06-15

    The location of Ln{sup 3+} dopant energy levels relative to bands in (Lu{sub 0.5}Gd{sub 0.5}){sub 2}O{sub 3} was studied. A several-steps analysis of XPS measurements on heavy lanthanides sesquioxides Ln{sub 2}O{sub 3} (Ln = Gd, Tb, Dy, Er, Tm, Yb, Lu) and on Sc{sub 2}O{sub 3} and Y{sub 2}O{sub 3} reference materials were used to locate Ln{sup 3+} dopant ground state relative to the top of the valence band in (Lu{sub 0.5}Gd{sub 0.5}){sub 2}O{sub 3} within an error bar of {+-}0.4 eV. The agreement between XPS data and model was found improved relative to previous studies. When compared to XPS analysis, prediction based on optical absorption shows a slight underestimation attributed to the lack of precision in Ce{sup 4+} charge transfer band measurement.

  15. Assisted extraction of the energy level spacings and lever arms in direct current bias measurements of one-dimensional quantum wires, using an image recognition routine

    SciTech Connect

    Lesage, A. A. J. Smith, L. W. Griffiths, J. P.; Farrer, I.; Jones, G. A. C.; Ritchie, D. A.; Smith, C. G.; Al-Taie, H.; Kelly, M. J.; See, P.

    2015-01-07

    A multiplexer technique is used to individually measure an array of 256 split gates on a single GaAs/AlGaAs heterostructure. This results in the generation of large volumes of data, which requires the development of automated data analysis routines. An algorithm is developed to find the spacing between discrete energy levels, which form due to transverse confinement from the split gate. The lever arm, which relates split gate voltage to energy, is also found from the measured data. This reduces the time spent on the analysis. Comparison with estimates obtained visually shows that the algorithm returns reliable results for subband spacing of split gates measured at 1.4 K. The routine is also used to assess direct current bias spectroscopy measurements at lower temperatures (50 mK). This technique is versatile and can be extended to other types of measurements. For example, it is used to extract the magnetic field at which Zeeman-split 1D subbands cross one another.

  16. Interface simulation of strained and non-abrupt III-V quantum wells. Part 2: energy level calculation versus experimental data

    NASA Astrophysics Data System (ADS)

    Lamberti, C.

    1996-01-01

    This work describes a program able to compute the allowed energy levels and the respective wavefunctions of strained {In1 - xGaxAsyP1 - y}/{In1 - zGazAswP1 - w} for electrons, light and heavy holes in single- and multi-quantum wells and superlattices. Ground and excited states can be detected. The problem of non-abrupt interfaces has been taken into account. The computation on intentionally strained QW structures can be performed. The simulation of coupled wells may also be done, allowing theoretical prediction on the 4 K photoluminescence emission of superlattices. The adopted mathematical approach has been treated in details. The results of the presented simulations performed on heterostructures grown by low-pressure metallorganic vapor phase epitaxy and by chemical beam epitaxy heterostructures are compared with 4 K Fourier transform photoluminescence and with room temperature IR absorption data. The data used as input by this program are previously computed by the program BANDSTRAIN (described in a previous paper). In this work also the simulation of high resolution X-ray diffraction patterns is briefly presented and compared with the experimental curves; it is shown how the combined simulations of PL and X-ray data is a powerful tool in the interfaces characterization. Finally, qualitative information is extracted from high-resolution transmission electron microscopy micrographs.

  17. PRICE: primitive centred schemes for hyperbolic systems

    NASA Astrophysics Data System (ADS)

    Toro, E. F.; Siviglia, A.

    2003-08-01

    We present first- and higher-order non-oscillatory primitive (PRI) centred (CE) numerical schemes for solving systems of hyperbolic partial differential equations written in primitive (or non-conservative) form. Non-conservative systems arise in a variety of fields of application and they are adopted in that form for numerical convenience, or more importantly, because they do not posses a known conservative form; in the latter case there is no option but to apply non-conservative methods. In addition we have chosen a centred, as distinct from upwind, philosophy. This is because the systems we are ultimately interested in (e.g. mud flows, multiphase flows) are exceedingly complicated and the eigenstructure is difficult, or very costly or simply impossible to obtain. We derive six new basic schemes and then we study two ways of extending the most successful of these to produce second-order non-oscillatory methods. We have used the MUSCL-Hancock and the ADER approaches. In the ADER approach we have used two ways of dealing with linear reconstructions so as to avoid spurious oscillations: the ADER TVD scheme and ADER with ENO reconstruction. Extensive numerical experiments suggest that all the schemes are very satisfactory, with the ADER/ENO scheme being perhaps the most promising, first for dealing with source terms and secondly, because higher-order extensions (greater than two) are possible. Work currently in progress includes the application of some of these ideas to solve the mud flow equations. The schemes presented are generic and can be applied to any hyperbolic system in non-conservative form and for which solutions include smooth parts, contact discontinuities and weak shocks. The advantage of the schemes presented over upwind-based methods is simplicity and efficiency, and will be fully realized for hyperbolic systems in which the provision of upwind information is very costly or is not available.

  18. Combining image-processing and image compression schemes

    NASA Technical Reports Server (NTRS)

    Greenspan, H.; Lee, M.-C.

    1995-01-01

    An investigation into the combining of image-processing schemes, specifically an image enhancement scheme, with existing compression schemes is discussed. Results are presented on the pyramid coding scheme, the subband coding scheme, and progressive transmission. Encouraging results are demonstrated for the combination of image enhancement and pyramid image coding schemes, especially at low bit rates. Adding the enhancement scheme to progressive image transmission allows enhanced visual perception at low resolutions. In addition, further progressing of the transmitted images, such as edge detection schemes, can gain from the added image resolution via the enhancement.

  19. A classification scheme for risk assessment methods.

    SciTech Connect

    Stamp, Jason Edwin; Campbell, Philip LaRoche

    2004-08-01

    This report presents a classification scheme for risk assessment methods. This scheme, like all classification schemes, provides meaning by imposing a structure that identifies relationships. Our scheme is based on two orthogonal aspects--level of detail, and approach. The resulting structure is shown in Table 1 and is explained in the body of the report. Each cell in the Table represent a different arrangement of strengths and weaknesses. Those arrangements shift gradually as one moves through the table, each cell optimal for a particular situation. The intention of this report is to enable informed use of the methods so that a method chosen is optimal for a situation given. This report imposes structure on the set of risk assessment methods in order to reveal their relationships and thus optimize their usage.We present a two-dimensional structure in the form of a matrix, using three abstraction levels for the rows and three approaches for the columns. For each of the nine cells in the matrix we identify the method type by name and example. The matrix helps the user understand: (1) what to expect from a given method, (2) how it relates to other methods, and (3) how best to use it. Each cell in the matrix represent a different arrangement of strengths and weaknesses. Those arrangements shift gradually as one moves through the table, each cell optimal for a particular situation. The intention of this report is to enable informed use of the methods so that a method chosen is optimal for a situation given. The matrix, with type names in the cells, is introduced in Table 2 on page 13 below. Unless otherwise stated we use the word 'method' in this report to refer to a 'risk assessment method', though often times we use the full phrase. The use of the terms 'risk assessment' and 'risk management' are close enough that we do not attempt to distinguish them in this report. The remainder of this report is organized as follows. In Section 2 we provide context for this report

  20. Identification Schemes from Key Encapsulation Mechanisms

    NASA Astrophysics Data System (ADS)

    Anada, Hiroaki; Arita, Seiko

    We propose a generic conversion from a key encapsulation mechanism (KEM) to an identification (ID) scheme. The conversion derives the security for ID schemes against concurrent man-in-the-middle (cMiM) attacks from the security for KEMs against adaptive chosen ciphertext attacks on one-wayness (one-way-CCA2). Then, regarding the derivation as a design principle of ID schemes, we develop a series of concrete one-way-CCA2 secure KEMs. We start with El Gamal KEM and prove it secure against non-adaptive chosen ciphertext attacks on one-wayness (one-way-CCA1) in the standard model. Then, we apply a tag framework with the algebraic trick of Boneh and Boyen to make it one-way-CCA2 secure based on the Gap-CDH assumption. Next, we apply the CHK transformation or a target collision resistant hash function to exit the tag framework. And finally, as it is better to rely on the CDH assumption rather than the Gap-CDH assumption, we apply the Twin DH technique of Cash, Kiltz and Shoup. The application is not “black box” and we do it by making the Twin DH technique compatible with the algebraic trick. The ID schemes obtained from our KEMs show the highest performance in both computational amount and message length compared with previously known ID schemes secure against concurrent man-in-the-middle attacks.

  1. High order well-balanced schemes

    SciTech Connect

    Noelle, Sebastian; Xing, Yulong; Shu, Chi-wang

    2010-01-01

    In this paper the authors review some recent work on high-order well-balanced schemes. A characteristic feature of hyperbolic systems of balance laws is the existence of non-trivial equilibrium solutions, where the effects of convective fluxes and source terms cancel each other. Well-balanced schemes satisfy a discrete analogue of this balance and are therefore able to maintain an equilibrium state. They discuss two classes of schemes, one based on high-order accurate, non-oscillatory finite difference operators which are well-balanced for a general class of equilibria, and the other one based on well-balanced quadratures, which can - in principle - be applied to all equilibria. Applications include equilibria at rest, where the flow velocity vanishes, and also the more challenging moving flow equilibria. Numerical experiments show excellent resolution of unperturbed as well as slightly perturbed equilibria.

  2. Cooling scheme for turbine hot parts

    DOEpatents

    Hultgren, Kent Goran; Owen, Brian Charles; Dowman, Steven Wayne; Nordlund, Raymond Scott; Smith, Ricky Lee

    2000-01-01

    A closed-loop cooling scheme for cooling stationary combustion turbine components, such as vanes, ring segments and transitions, is provided. The cooling scheme comprises: (1) an annular coolant inlet chamber, situated between the cylinder and blade ring of a turbine, for housing coolant before being distributed to the turbine components; (2) an annular coolant exhaust chamber, situated between the cylinder and the blade ring and proximate the annular coolant inlet chamber, for collecting coolant exhaust from the turbine components; (3) a coolant inlet conduit for supplying the coolant to said coolant inlet chamber; (4) a coolant exhaust conduit for directing coolant from said coolant exhaust chamber; and (5) a piping arrangement for distributing the coolant to and directing coolant exhaust from the turbine components. In preferred embodiments of the invention, the cooling scheme further comprises static seals for sealing the blade ring to the cylinder and flexible joints for attaching the blade ring to the turbine components.

  3. Progressive classification scheme for document layout recognition

    NASA Astrophysics Data System (ADS)

    Minguillon, Julian; Pujol, Jaume; Zeger, Kenneth

    1999-06-01

    In this paper, we present a progressive classification scheme for a document layout recognition system using three stages. The first stages, preprocessing, extracts statistical information that may be used for background detection and removal. The second stage, a tree based classified, uses a variable block size and a set of probabilistic rules to classify segmented blocks that are independently classified. The third, state, postprocessing, uses the label map generated in the second state with a set of context rules to label unclassified blocks, trying also to solve some of the misclassification errors that may have been generated during the previous stage. The progressive scheme used in the second and third stages allows the user to stop the classification process at any block size, depending on this requirements. Experiments show that a progressive scheme combined with a set of postprocessing rules increases the percentage of correctly classified blocks and reduces the number of block computations.

  4. Scheme variations of the QCD coupling

    NASA Astrophysics Data System (ADS)

    Boito, Diogo; Jamin, Matthias; Miravitllas, Ramon

    2017-03-01

    The Quantum Chromodynamics (QCD) coupling αs is a central parameter in the Standard Model of particle physics. However, it depends on theoretical conventions related to renormalisation and hence is not an observable quantity. In order to capture this dependence in a transparent way, a novel definition of the QCD coupling, denoted by â, is introduced, whose running is explicitly renormalisation scheme invariant. The remaining renormalisation scheme dependence is related to transformations of the QCD scale Λ, and can be parametrised by a single parameter C. Hence, we call â the C-scheme coupling. The dependence on C can be exploited to study and improve perturbative predictions of physical observables. This is demonstrated for the QCD Adler function and hadronic decays of the τ lepton.

  5. Upwind and symmetric shock-capturing schemes

    NASA Technical Reports Server (NTRS)

    Yee, H. C.

    1987-01-01

    The development of numerical methods for hyperbolic conservation laws has been a rapidly growing area for the last ten years. Many of the fundamental concepts and state-of-the-art developments can only be found in meeting proceedings or internal reports. This review paper attempts to give an overview and a unified formulation of a class of shock-capturing methods. Special emphasis is on the construction of the basic nonlinear scalar second-order schemes and the methods of extending these nonlinear scalar schemes to nonlinear systems via the extact Riemann solver, approximate Riemann solvers, and flux-vector splitting approaches. Generalization of these methods to efficiently include real gases and large systems of nonequilibrium flows is discussed. The performance of some of these schemes is illustrated by numerical examples for one-, two- and three-dimensional gas dynamics problems.

  6. Vector lifting schemes for stereo image coding.

    PubMed

    Kaaniche, Mounir; Benazza-Benyahia, Amel; Pesquet-Popescu, Béatrice; Pesquet, Jean-Christophe

    2009-11-01

    Many research efforts have been devoted to the improvement of stereo image coding techniques for storage or transmission. In this paper, we are mainly interested in lossy-to-lossless coding schemes for stereo images allowing progressive reconstruction. The most commonly used approaches for stereo compression are based on disparity compensation techniques. The basic principle involved in this technique first consists of estimating the disparity map. Then, one image is considered as a reference and the other is predicted in order to generate a residual image. In this paper, we propose a novel approach, based on vector lifting schemes (VLS), which offers the advantage of generating two compact multiresolution representations of the left and the right views. We present two versions of this new scheme. A theoretical analysis of the performance of the considered VLS is also conducted. Experimental results indicate a significant improvement using the proposed structures compared with conventional methods.

  7. Aluminum doping tunes band gap energy level as well as oxidative stress-mediated cytotoxicity of ZnO nanoparticles in MCF-7 cells

    PubMed Central

    Akhtar, Mohd Javed; Alhadlaq, Hisham A.; Alshamsan, Aws; Majeed Khan, M.A.; Ahamed, Maqusood

    2015-01-01

    We investigated whether Aluminum (Al) doping tunes band gap energy level as well as selective cytotoxicity of ZnO nanoparticles in human breast cancer cells (MCF-7). Pure and Al-doped ZnO nanoparticles were prepared by a simple sol-gel method. Characterization study confirmed the formation of single phase of AlxZn1-xO nanocrystals with the size range of 33–55 nm. Al-doping increased the band gap energy of ZnO nanoparticles (from 3.51 eV for pure to 3.87 eV for Al-doped ZnO). Al-doping also enhanced the cytotoxicity and oxidative stress response of ZnO nanoparticles in MCF-7 cells. The IC50 for undoped ZnO nanoparticles was 44 μg/ml while for the Al-doped ZnO counterparts was 31 μg/ml. Up-regulation of apoptotic genes (e.g. p53, bax/bcl2 ratio, caspase-3 & caspase-9) along with loss of mitochondrial membrane potential suggested that Al-doped ZnO nanoparticles induced apoptosis in MCF-7 cells through mitochondrial pathway. Importantly, Al-doping did not change the benign nature of ZnO nanoparticles towards normal cells suggesting that Al-doping improves the selective cytotoxicity of ZnO nanoparticles toward MCF-7 cells without affecting the normal cells. Our results indicated a novel approach through which the inherent selective cytotoxicity of ZnO nanoparticles against cancer cells can be further improved. PMID:26347142

  8. Aluminum doping tunes band gap energy level as well as oxidative stress-mediated cytotoxicity of ZnO nanoparticles in MCF-7 cells.

    PubMed

    Akhtar, Mohd Javed; Alhadlaq, Hisham A; Alshamsan, Aws; Majeed Khan, M A; Ahamed, Maqusood

    2015-09-08

    We investigated whether Aluminum (Al) doping tunes band gap energy level as well as selective cytotoxicity of ZnO nanoparticles in human breast cancer cells (MCF-7). Pure and Al-doped ZnO nanoparticles were prepared by a simple sol-gel method. Characterization study confirmed the formation of single phase of Al(x)Zn(1-x)O nanocrystals with the size range of 33-55 nm. Al-doping increased the band gap energy of ZnO nanoparticles (from 3.51 eV for pure to 3.87 eV for Al-doped ZnO). Al-doping also enhanced the cytotoxicity and oxidative stress response of ZnO nanoparticles in MCF-7 cells. The IC50 for undoped ZnO nanoparticles was 44 μg/ml while for the Al-doped ZnO counterparts was 31 μg/ml. Up-regulation of apoptotic genes (e.g. p53, bax/bcl2 ratio, caspase-3 &caspase-9) along with loss of mitochondrial membrane potential suggested that Al-doped ZnO nanoparticles induced apoptosis in MCF-7 cells through mitochondrial pathway. Importantly, Al-doping did not change the benign nature of ZnO nanoparticles towards normal cells suggesting that Al-doping improves the selective cytotoxicity of ZnO nanoparticles toward MCF-7 cells without affecting the normal cells. Our results indicated a novel approach through which the inherent selective cytotoxicity of ZnO nanoparticles against cancer cells can be further improved.

  9. Aluminum doping tunes band gap energy level as well as oxidative stress-mediated cytotoxicity of ZnO nanoparticles in MCF-7 cells

    NASA Astrophysics Data System (ADS)

    Akhtar, Mohd Javed; Alhadlaq, Hisham A.; Alshamsan, Aws; Majeed Khan, M. A.; Ahamed, Maqusood

    2015-09-01

    We investigated whether Aluminum (Al) doping tunes band gap energy level as well as selective cytotoxicity of ZnO nanoparticles in human breast cancer cells (MCF-7). Pure and Al-doped ZnO nanoparticles were prepared by a simple sol-gel method. Characterization study confirmed the formation of single phase of AlxZn1-xO nanocrystals with the size range of 33-55 nm. Al-doping increased the band gap energy of ZnO nanoparticles (from 3.51 eV for pure to 3.87 eV for Al-doped ZnO). Al-doping also enhanced the cytotoxicity and oxidative stress response of ZnO nanoparticles in MCF-7 cells. The IC50 for undoped ZnO nanoparticles was 44 μg/ml while for the Al-doped ZnO counterparts was 31 μg/ml. Up-regulation of apoptotic genes (e.g. p53, bax/bcl2 ratio, caspase-3 & caspase-9) along with loss of mitochondrial membrane potential suggested that Al-doped ZnO nanoparticles induced apoptosis in MCF-7 cells through mitochondrial pathway. Importantly, Al-doping did not change the benign nature of ZnO nanoparticles towards normal cells suggesting that Al-doping improves the selective cytotoxicity of ZnO nanoparticles toward MCF-7 cells without affecting the normal cells. Our results indicated a novel approach through which the inherent selective cytotoxicity of ZnO nanoparticles against cancer cells can be further improved.

  10. Intersubband optical absorption between multi energy levels of electrons in InGaN/GaN spherical core-shell quantum dots

    NASA Astrophysics Data System (ADS)

    Liu, W. H.; Qu, Y.; Ban, S. L.

    2017-02-01

    The intersubband optical absorption between multi energy levels of electrons in InxGa1-xN/GaN spherical core-shell quantum dots (CSQDs) and ternary mixed crystal and size effects have been investigated by using the principle of density matrix. Electronic eigenstates under the effect of built-in electric field (BEF) have been calculated by a finite element method. The results show that optical absorption between intersubbands with main quantum numbers n = 1 and n = 2 are as important as that between ones with n = 1 and different angular quantum numbers when the BEF is taken into account. In consideration of BEF, the saturation of total optical absorption coefficients (ACs) and secondary peaks of refractive index changes (RICs) appear when incident light intensity I surpasses a certain value. For a given I, the maximum ACs and zero RICs positions in InxGa1-xN/GaN CSQDs with a fixed shell size have a blue-shift when x increases or the core InxGa1-xN radius R1 decreases from 5 nm. However, when R1 > 5 nm, ACs and RICs tend to be stable. The results indicate that effective adjustment of ACs and RICs in CSQDs with BEFs by size is in a limited scale range. The saturation of ACs or secondary peaks of RICs appear more likely in CSQDs with smaller x or larger R1. These results are expected to be helpful both in the further theoretical and experimental study on optic devices consisting of CSQDs.

  11. A COMPLETE SCHEME FOR A MUON COLLIDER.

    SciTech Connect

    PALMER,R.B.; BERG, J.S.; FERNOW, R.C.; GALLARDO, J.C.; KIRK, H.G.; ALEXAHIN, Y.; NEUFFER, D.; KAHN, S.A.; SUMMERS, D.

    2007-09-01

    A complete scheme for production, cooling, acceleration, and ring for a 1.5 TeV center of mass muon collider is presented, together with parameters for two higher energy machines. The schemes starts with the front end of a proposed neutrino factory that yields bunch trains of both muon signs. Six dimensional cooling in long-period helical lattices reduces the longitudinal emittance until it becomes possible to merge the trains into single bunches, one of each sign. Further cooling in all dimensions is applied to the single bunches in further helical lattices. Final transverse cooling to the required parameters is achieved in 50 T solenoids.

  12. High resolution schemes and the entropy condition

    NASA Technical Reports Server (NTRS)

    Osher, S.; Chakravarthy, S.

    1983-01-01

    A systematic procedure for constructing semidiscrete, second order accurate, variation diminishing, five point band width, approximations to scalar conservation laws, is presented. These schemes are constructed to also satisfy a single discrete entropy inequality. Thus, in the convex flux case, convergence is proven to be the unique physically correct solution. For hyperbolic systems of conservation laws, this construction is used formally to extend the first author's first order accurate scheme, and show (under some minor technical hypotheses) that limit solutions satisfy an entropy inequality. Results concerning discrete shocks, a maximum principle, and maximal order of accuracy are obtained. Numerical applications are also presented.

  13. Security problem on arbitrated quantum signature schemes

    SciTech Connect

    Choi, Jeong Woon; Chang, Ku-Young; Hong, Dowon

    2011-12-15

    Many arbitrated quantum signature schemes implemented with the help of a trusted third party have been developed up to now. In order to guarantee unconditional security, most of them take advantage of the optimal quantum one-time encryption based on Pauli operators. However, in this paper we point out that the previous schemes provide security only against a total break attack and show in fact that there exists an existential forgery attack that can validly modify the transmitted pair of message and signature. In addition, we also provide a simple method to recover security against the proposed attack.

  14. Fixed Wordsize Implementation of Lifting Schemes

    NASA Astrophysics Data System (ADS)

    Karp, Tanja

    2006-12-01

    We present a reversible nonlinear discrete wavelet transform with predefined fixed wordsize based on lifting schemes. Restricting the dynamic range of the wavelet domain coefficients due to a fixed wordsize may result in overflow. We show how this overflow has to be handled in order to maintain reversibility of the transform. We also perform an analysis on how large a wordsize of the wavelet coefficients is needed to perform optimal lossless and lossy compressions of images. The scheme is advantageous to well-known integer-to-integer transforms since the wordsize of adders and multipliers can be predefined and does not increase steadily. This also results in significant gains in hardware implementations.

  15. A Trade-off Traitor Tracing Scheme

    NASA Astrophysics Data System (ADS)

    Ohtake, Go; Ogawa, Kazuto; Hanaoka, Goichiro; Imai, Hideki

    There has been a wide-ranging discussion on the issue of content copyright protection in digital content distribution systems. Fiat and Tassa proposed the framework of dynamic traitor tracing. Their framework requires dynamic computation transactions according to the real-time responses of the pirate, and it presumes real-time observation of content redistribution. Therefore, it cannot be simply utilized in an application where such an assumption is not valid. In this paper, we propose a new scheme that provides the advantages of dynamic traitor tracing schemes and also overcomes their problems.

  16. How the Pharmaceutical Benefits Scheme began.

    PubMed

    Goddard, Martyn S

    2014-07-07

    Seventy years ago, the Curtin wartime government introduced legislation for a Pharmaceutical Benefits Scheme (PBS). It was a response to the need to provide access to a wave of antibiotic drugs - sulfonamides, streptomycin, penicillin - to the whole population, not only to the minority able to afford them. The scheme was immediately and successfully opposed by doctors and the conservative opposition, which saw in universal health care an underhand plan to nationalise medicine. There were two High Court challenges, two referendums and a constitutional amendment; but it was not until 1960 that Australians had the comprehensive PBS envisaged by Curtin in 1944.

  17. Laser Level Scheme of Self-Interstitials in Epitaxial Ge Dots Encapsulated in Si

    PubMed Central

    2016-01-01

    Recently, it was shown that lasing from epitaxial Ge quantum dots (QDs) on Si substrates can be obtained if they are partially amorphized by Ge ion bombardment (GIB). Here, we present a model for the microscopic origin of the radiative transitions leading to enhanced photoluminescence (PL) from such GIB-QDs. We provide an energy level scheme for GIB-QDs in a crystalline Si matrix that is based on atomistic modeling with Monte Carlo (MC) analysis and density functional theory (DFT). The level scheme is consistent with a broad variety of PL experiments performed on as-grown and annealed GIB-QDs. Our results show that an extended point defect consisting of a split-[110] self-interstitial surrounded by a distorted crystal lattice of about 45 atoms leads to electronic states at the Γ-point of the Brillouin zone well below the conduction band minimum of crystalline Ge. Such defects in Ge QDs allow direct transitions of electrons localized at the split-interstitial with holes confined in the Ge QD. We identify the relevant growth and annealing parameters that will let GIB-QDs be employed as an efficient laser active medium. PMID:27701863

  18. Student Loans Schemes in Mauritius: Experience, Analysis and Scenarios

    ERIC Educational Resources Information Center

    Mohadeb, Praveen

    2006-01-01

    This study makes a comprehensive review of the situation of student loans schemes in Mauritius, and makes recommendations, based on best practices, for setting up a national scheme that attempts to avoid weaknesses identified in some of the loans schemes of other countries. It suggests that such a scheme would be cost-effective and beneficial both…

  19. Cross-ontological analytics for alignment of different classification schemes

    DOEpatents

    Posse, Christian; Sanfilippo, Antonio P; Gopalan, Banu; Riensche, Roderick M; Baddeley, Robert L

    2010-09-28

    Quantification of the similarity between nodes in multiple electronic classification schemes is provided by automatically identifying relationships and similarities between nodes within and across the electronic classification schemes. Quantifying the similarity between a first node in a first electronic classification scheme and a second node in a second electronic classification scheme involves finding a third node in the first electronic classification scheme, wherein a first product value of an inter-scheme similarity value between the second and third nodes and an intra-scheme similarity value between the first and third nodes is a maximum. A fourth node in the second electronic classification scheme can be found, wherein a second product value of an inter-scheme similarity value between the first and fourth nodes and an intra-scheme similarity value between the second and fourth nodes is a maximum. The maximum between the first and second product values represents a measure of similarity between the first and second nodes.

  20. Strong authentication scheme for telecare medicine information systems.

    PubMed

    Pu, Qiong; Wang, Jian; Zhao, Rongyong

    2012-08-01

    The telecare medicine information system enables or supports health-care delivery services. A secure authentication scheme will thus be needed to safeguard data integrity, confidentiality, and availability. In this paper, we propose a generic construction of smart-card-based password authentication protocol and prove its security. The proposed framework is superior to previous schemes in three following aspects : (1) our scheme is a true two-factor authentication scheme. (2) our scheme can yield a forward secure two-factor authentication scheme with user anonymity when appropriately instantiated. (3) our scheme utilizes each user's unique identity to accomplish the user authentication and does not need to store or verify others's certificates. And yet, our scheme is still reasonably efficient and can yield such a concrete scheme that is even more efficient than previous schemes. Therefore the end result is more practical for the telecare medicine system.

  1. Creating Culturally Sustainable Agri-Environmental Schemes

    ERIC Educational Resources Information Center

    Burton, Rob J. F.; Paragahawewa, Upananda Herath

    2011-01-01

    Evidence is emerging from across Europe that contemporary agri-environmental schemes are having only limited, if any, influence on farmers' long-term attitudes towards the environment. In this theoretical paper we argue that these approaches are not "culturally sustainable," i.e. the actions are not becoming embedded within farming…

  2. Tunneling and the Emergent Universe Scheme

    NASA Astrophysics Data System (ADS)

    Labraña, Pedro

    We present an alternative scheme for an Emergent Universe scenario, developed previously in Phys. Rev. D 86, 083524 (2012), where the universe is initially in a static state supported by a scalar field located in a false vacuum. The universe begins to evolve when, by quantum tunneling, the scalar field decays into a state of true vacuum.

  3. [Modern scheme for the diagnosis of staphylococci].

    PubMed

    Skalka, B

    1985-08-01

    A simplified scheme for the subdivision of coagulase-positive staphylococci and another simplified scheme for the diagnostics of coagulase-negative species were worked out. On the basis of the production of staphylokinase, coagulation of human and bovine plasma, acetoin production from glucose, and growth on agar with crystal violet, it is possible to identify S. aureus with its biovars A, B, C1, C2, D, as well as S. intermedius. The coagulase-negative species can be diagnosed according to their sensitivity to novobiocin, nitrate reduction, fermentation of maltose, sucrose, salicin, xylose, trehalose, mannitol and mannose, and haemolytic activity. The proposed diagnostic schemes were verified with success on the collection strains and on the 1305 staphylococci strains isolated largely from the bovine mammary gland, from dogs, man and domestic fowl. In S. aureus strains a close correlation was demonstrated between their biotype characteristics and the host species. A similar correlation was determined for S. intermedius. As to the coagulase-negative species, S. epidermidis, S. hominis and S. haemolyticus were diagnosed most frequently. Both schemes represent a reliable, prompt and technically simple method of the diagnostics of the Staphylococcus microorganisms.

  4. Experimental Evaluation of LIDAR Data Visualization Schemes

    NASA Astrophysics Data System (ADS)

    Ghosh, S.; Lohan, B.

    2012-07-01

    LiDAR (Light Detection and Ranging) has attained the status of an industry standard method of data collection for gathering three dimensional topographic information. Datasets captured through LiDAR are dense, redundant and are perceivable from multiple directions, which is unlike other geospatial datasets collected through conventional methods. This three dimensional information has triggered an interest in the scientific community to develop methods for visualizing LiDAR datasets and value added products. Elementary schemes of visualization use point clouds with intensity or colour, triangulation and tetrahedralization based terrain models draped with texture. Newer methods use feature extraction either through the process of classification or segmentation. In this paper, the authors have conducted a visualization experience survey where 60 participants respond to a questionnaire. The questionnaire poses six different questions on the qualities of feature perception and depth for 12 visualization schemes. The answers to these questions are obtained on a scale of 1 to 10. Results are thus presented using the non-parametric Friedman's test, using post-hoc analysis for hypothetically ranking the visualization schemes based on the rating received and finally confirming the rankings through the Page's trend test. Results show that a heuristic based visualization scheme, which has been developed by Ghosh and Lohani (2011) performs the best in terms of feature and depth perception.

  5. A new scheme of force reflecting control

    NASA Technical Reports Server (NTRS)

    Kim, Won S.

    1992-01-01

    A new scheme of force reflecting control has been developed that incorporates position-error-based force reflection and robot compliance control. The operator is provided with a kinesthetic force feedback which is proportional to the position error between the operator-commanded and the actual position of the robot arm. Robot compliance control, which increases the effective compliance of the robot, is implemented by low pass filtering the outputs of the force/torque sensor mounted on the base of robot hand and using these signals to alter the operator's position command. This position-error-based force reflection scheme combined with shared compliance control has been implemented successfully to the Advanced Teleoperation system consisting of dissimilar master-slave arms. Stability measurements have demonstrated unprecedentedly high force reflection gains of up to 2 or 3, even though the slave arm is much stiffer than operator's hand holding the force reflecting hand controller. Peg-in-hole experiments were performed with eight different operating modes to evaluate the new force-reflecting control scheme. Best task performance resulted with this new control scheme.

  6. A Simplified Scheme for Kinematic Source Inversion

    NASA Astrophysics Data System (ADS)

    Iglesias, A.; Castro-Artola, O.; Singh, S.; Hjorleifsdottir, V.; Legrand, D.

    2013-05-01

    It is well known that different kinematic source inversion schemes lead to non-unique solutions. For this reason, a simplified scheme, which yields the main characteristics of the rupture process, rather than the details, may be desirable. In this work we propose a modification of the frequency-domain inversion scheme of Cotton & Campillo (1995) to extract kinematic parameters using simplified geometries (ellipses). The forward problem is re-parameterized by including one or two ellipses in which the displacement is smoothly distributed. For the ellipses we invert for the position of the centers within the fault plane, the major and minor semi-axes, the maximum displacements, the angles of rotation and a parameter that controls the distribution of slip. A simulated annealing scheme is used to invert near-source displacements. We first test the method on synthetic displacement records corresponding to the Guerrero-Oaxaca earthquake (20/03/2012, Mw=7.5) by comparing the results obtained from the modified technique with the original method. In the next step, we use displacements obtained by double numerical integration of recorded accelerograms. We find that, in spite of the simple geometry, the modified method leads to a good fit between observed and synthetic displacements and recovers the main rupture characteristics.

  7. High Order Semi-Lagrangian Advection Scheme

    NASA Astrophysics Data System (ADS)

    Malaga, Carlos; Mandujano, Francisco; Becerra, Julian

    2014-11-01

    In most fluid phenomena, advection plays an important roll. A numerical scheme capable of making quantitative predictions and simulations must compute correctly the advection terms appearing in the equations governing fluid flow. Here we present a high order forward semi-Lagrangian numerical scheme specifically tailored to compute material derivatives. The scheme relies on the geometrical interpretation of material derivatives to compute the time evolution of fields on grids that deform with the material fluid domain, an interpolating procedure of arbitrary order that preserves the moments of the interpolated distributions, and a nonlinear mapping strategy to perform interpolations between undeformed and deformed grids. Additionally, a discontinuity criterion was implemented to deal with discontinuous fields and shocks. Tests of pure advection, shock formation and nonlinear phenomena are presented to show performance and convergence of the scheme. The high computational cost is considerably reduced when implemented on massively parallel architectures found in graphic cards. The authors acknowledge funding from Fondo Sectorial CONACYT-SENER Grant Number 42536 (DGAJ-SPI-34-170412-217).

  8. Configuration-Control Scheme Copes With Singularities

    NASA Technical Reports Server (NTRS)

    Seraji, Homayoun; Colbaugh, Richard D.

    1993-01-01

    Improved configuration-control scheme for robotic manipulator having redundant degrees of freedom suppresses large joint velocities near singularities, at expense of small trajectory errors. Provides means to enforce order of priority of tasks assigned to robot. Basic concept of configuration control of redundant robot described in "Increasing The Dexterity Of Redundant Robots" (NPO-17801).

  9. Harmonic generation with multiple wiggler schemes

    SciTech Connect

    Bonifacio, R.; De Salvo, L.; Pierini, P.

    1995-02-01

    In this paper the authors give a simple theoretical description of the basic physics of the single pass high gain free electron laser (FEL), describing in some detail the FEL bunching properties and the harmonic generation technique with a multiple-wiggler scheme or a high gain optical klystron configuration.

  10. Quantum Walk Schemes for Universal Quantum Computation

    NASA Astrophysics Data System (ADS)

    Underwood, Michael S.

    Random walks are a powerful tool for the efficient implementation of algorithms in classical computation. Their quantum-mechanical analogues, called quantum walks, hold similar promise. Quantum walks provide a model of quantum computation that has recently been shown to be equivalent in power to the standard circuit model. As in the classical case, quantum walks take place on graphs and can undergo discrete or continuous evolution, though quantum evolution is unitary and therefore deterministic until a measurement is made. This thesis considers the usefulness of continuous-time quantum walks to quantum computation from the perspectives of both their fundamental power under various formulations, and their applicability in practical experiments. In one extant scheme, logical gates are effected by scattering processes. The results of an exhaustive search for single-qubit operations in this model are presented. It is shown that the number of distinct operations increases exponentially with the number of vertices in the scattering graph. A catalogue of all graphs on up to nine vertices that implement single-qubit unitaries at a specific set of momenta is included in an appendix. I develop a novel scheme for universal quantum computation called the discontinuous quantum walk, in which a continuous-time quantum walker takes discrete steps of evolution via perfect quantum state transfer through small 'widget' graphs. The discontinuous quantum-walk scheme requires an exponentially sized graph, as do prior discrete and continuous schemes. To eliminate the inefficient vertex resource requirement, a computation scheme based on multiple discontinuous walkers is presented. In this model, n interacting walkers inhabiting a graph with 2n vertices can implement an arbitrary quantum computation on an input of length n, an exponential savings over previous universal quantum walk schemes. This is the first quantum walk scheme that allows for the application of quantum error correction

  11. Finite difference schemes for long-time integration

    NASA Technical Reports Server (NTRS)

    Haras, Zigo; Taasan, Shlomo

    1993-01-01

    Finite difference schemes for the evaluation of first and second derivatives are presented. These second order compact schemes were designed for long-time integration of evolution equations by solving a quadratic constrained minimization problem. The quadratic cost function measures the global truncation error while taking into account the initial data. The resulting schemes are applicable for integration times fourfold, or more, longer than similar previously studied schemes. A similar approach was used to obtain improved integration schemes.

  12. Simple Numerical Schemes for the Korteweg-deVries Equation

    SciTech Connect

    C. J. McKinstrie; M. V. Kozlov

    2000-12-01

    Two numerical schemes, which simulate the propagation of dispersive non-linear waves, are described. The first is a split-step Fourier scheme for the Korteweg-de Vries (KdV) equation. The second is a finite-difference scheme for the modified KdV equation. The stability and accuracy of both schemes are discussed. These simple schemes can be used to study a wide variety of physical processes that involve dispersive nonlinear waves.

  13. High-resolution schemes for hyperbolic conservation laws

    NASA Technical Reports Server (NTRS)

    Harten, A.

    1982-01-01

    A class of new explicit second order accurate finite difference schemes for the computation of weak solutions of hyperbolic conservation laws is presented. These highly nonlinear schemes are obtained by applying a nonoscillatory first order accurae scheme to an appropriately modified flux function. The so derived second order accurate schemes achieve high resolution while preserving the robustness of the original nonoscillatory first order accurate scheme.

  14. Uplink Access Schemes for LTE-Advanced

    NASA Astrophysics Data System (ADS)

    Liu, Le; Inoue, Takamichi; Koyanagi, Kenji; Kakura, Yoshikazu

    The 3GPP LTE-Advanced has been attracting much attention recently, where the channel bandwidth would be beyond the maximum bandwidth of LTE, 20MHz. In LTE, single carrier-frequency division multiple access (SC-FDMA) was accepted as the uplink access scheme due to its advantage of very low cubic metric (CM). For LTE-A wideband transmission, multicarrier access would be more effective than single carrier access to make use of multi-user diversity and can maintain the physical channel structure of LTE, where the control information is transmitted on the edges of each 20MHz. In this paper, we discuss the access schemes in bandwidth under 20MHz as well as over 20MHz. In the case of bandwidth under 20MHz, we propose the access schemes allowing discontinuous resource allocation to enhance average throughput while maintaining cell-edge user throughput, that is, DFT-spread-OFDM with spectrum division control (SDC) and adaptive selection of SC-FDMA and OFDM (SC+OFDM). The number of discontinuous spectrums is denoted as spectrum division (SD). For DFT-S-OFDM, we define a parameter max SD as the upper limit of SD. We evaluate our proposed schemes in bandwidth under 20MHz and find that SC+OFDM as well as SDC with common max SD or UE-specific max SD can improve average throughput while their cell-edge user throughput can approach that of SC-FDMA. In the case of bandwidth over 20MHz, we consider key factors to decide a feasible access scheme for aggregating several 20MHz-wide bands.

  15. Electricity storage using a thermal storage scheme

    NASA Astrophysics Data System (ADS)

    White, Alexander

    2015-01-01

    The increasing use of renewable energy technologies for electricity generation, many of which have an unpredictably intermittent nature, will inevitably lead to a greater demand for large-scale electricity storage schemes. For example, the expanding fraction of electricity produced by wind turbines will require either backup or storage capacity to cover extended periods of wind lull. This paper describes a recently proposed storage scheme, referred to here as Pumped Thermal Storage (PTS), and which is based on "sensible heat" storage in large thermal reservoirs. During the charging phase, the system effectively operates as a high temperature-ratio heat pump, extracting heat from a cold reservoir and delivering heat to a hot one. In the discharge phase the processes are reversed and it operates as a heat engine. The round-trip efficiency is limited only by process irreversibilities (as opposed to Second Law limitations on the coefficient of performance and the thermal efficiency of the heat pump and heat engine respectively). PTS is currently being developed in both France and England. In both cases, the schemes operate on the Joule-Brayton (gas turbine) cycle, using argon as the working fluid. However, the French scheme proposes the use of turbomachinery for compression and expansion, whereas for that being developed in England reciprocating devices are proposed. The current paper focuses on the impact of the various process irreversibilities on the thermodynamic round-trip efficiency of the scheme. Consideration is given to compression and expansion losses and pressure losses (in pipe-work, valves and thermal reservoirs); heat transfer related irreversibility in the thermal reservoirs is discussed but not included in the analysis. Results are presented demonstrating how the various loss parameters and operating conditions influence the overall performance.

  16. Electricity storage using a thermal storage scheme

    SciTech Connect

    White, Alexander

    2015-01-22

    The increasing use of renewable energy technologies for electricity generation, many of which have an unpredictably intermittent nature, will inevitably lead to a greater demand for large-scale electricity storage schemes. For example, the expanding fraction of electricity produced by wind turbines will require either backup or storage capacity to cover extended periods of wind lull. This paper describes a recently proposed storage scheme, referred to here as Pumped Thermal Storage (PTS), and which is based on “sensible heat” storage in large thermal reservoirs. During the charging phase, the system effectively operates as a high temperature-ratio heat pump, extracting heat from a cold reservoir and delivering heat to a hot one. In the discharge phase the processes are reversed and it operates as a heat engine. The round-trip efficiency is limited only by process irreversibilities (as opposed to Second Law limitations on the coefficient of performance and the thermal efficiency of the heat pump and heat engine respectively). PTS is currently being developed in both France and England. In both cases, the schemes operate on the Joule-Brayton (gas turbine) cycle, using argon as the working fluid. However, the French scheme proposes the use of turbomachinery for compression and expansion, whereas for that being developed in England reciprocating devices are proposed. The current paper focuses on the impact of the various process irreversibilities on the thermodynamic round-trip efficiency of the scheme. Consideration is given to compression and expansion losses and pressure losses (in pipe-work, valves and thermal reservoirs); heat transfer related irreversibility in the thermal reservoirs is discussed but not included in the analysis. Results are presented demonstrating how the various loss parameters and operating conditions influence the overall performance.

  17. Regioselectivity and competition of the Paternò-Büchi reaction and triplet-triplet energy transfer between triplet benzophenones and pyrimidines: control by triplet energy levels.

    PubMed

    Liu, Xiu-Ling; Wang, Jian-Bo; Tong, Yao; Song, Qin-Hua

    2013-09-23

    The photochemical reaction of a pyrimidine and a ketone occurs either as a Paternò-Büchi (PB) reaction or as energy transfer (ET) from the triplet ketone to the pyrimidine. It is rare for the two types of reactions to occur concurrently, and their competitive mechanism remains unknown. In this work, two classes of products, regioisomeric oxetane(s) (2, 3) from a PB reaction and three isomeric dimers of 5-fluoro-1,3-dimethyl uracil (FDMU) (4-6) from a photosensitized dimerization of FDMU, are obtained through the UV irradiation of FDMU with various benzophenones (BPs). The ratio of the two products (oxetanes to dimers) reveals that the two competitive reactions depend strongly on the triplet energy levels (ET ) of the BPs. The BPs with higher ET values lead to higher proportions of dimers, whereas those with lower ET values give higher proportions of oxetane(s), with the generation of just two regioisomeric oxetanes for the BP with the lowest ET of the eight BPs investigated. The ratio of the two oxetanes (2:3) decreases with the BP ET value. The competitive mechanism for the two types of photochemical reactions is demonstrated through quenching experiments and investigation of temperature effects. Kinetic analysis shows that the rate constants of the two [2+2] photocycloadditions are comparable. Furthermore, in combination with the results of previous studies, we have gained insight into the dependence of the photochemical type and the regioselectivity in the PB reaction on the triplet energy gaps (ΔE) between the pyrimidines and ketones. For ketones with higher ET values than the pyrimidines, the photochemical reaction is a photosensitized dimerization of the pyrimidine. In the opposite case, a PB reaction occurs, and the lower the ET of the ketones, the lower the ratio of oxetanes (2:3). When the ET of values of the ketones are close to those of the pyrimidines, the two reactions occur concurrently, and the higher the ET of the ketones, the higher the

  18. Excitonic energy level structure and pigment-protein interactions in the recombinant water-soluble chlorophyll protein. II. Spectral hole-burning experiments.

    PubMed

    Pieper, J; Rätsep, M; Trostmann, I; Schmitt, F-J; Theiss, C; Paulsen, H; Eichler, H J; Freiberg, A; Renger, G

    2011-04-14

    Persistent spectral hole burning at 4.5 K has been used to investigate the excitonic energy level structure and the excited state dynamics of the recombinant class-IIa water-soluble chlorophyll-binding protein (WSCP) from cauliflower. The hole-burned spectra are composed of four main features: (i) a narrow zero-phonon hole (ZPH) at the burn wavelength, (ii) a number of vibrational ZPHs, (iii) a broad low-energy hole at ~665 and ~683 nm for chlorophyll b- and chlorophyll a-WSCP, respectively, and (iv) a second satellite hole at ~658 and ~673 nm for chlorophyll b- and chlorophyll a-WSCP, respectively. The doublet of broad satellite holes is assigned to an excitonically coupled chlorophyll dimer. The lower-energy holes at ~665 and ~683 nm for chlorophyll b- and chlorophyll a-WSCP, respectively, represent the lower exciton states. Taking into account the parameters of electron-phonon coupling, the lower exciton state can be assigned as the fluorescence origin. The lower exciton state is populated by two processes: (i) exciton relaxation from the higher exciton state and (ii) vibrational relaxation within the lower exciton state. Assuming identical site energies for the two excitonically coupled chlorophyll molecules, the dipole-dipole interaction energy J is directly determined to be 85 and 100 cm(-1) for chlorophyll b- and chlorophyll a-WSCP, respectively, based on the positions of the satellite holes. The Gaussian low-energy absorption band identified by constant fluence hole burning at 4.5 K has a width of ~150 cm(-1) and peaks at 664.9 and 682.7 nm for chlorophyll b- and chlorophyll a-WSCP, respectively. The action spectrum is broader and blue-shifted compared to the fluorescent lower exciton state. This finding can be explained by a slow protein relaxation between energetically inequivalent conformational substates within the lowest exciton state in agreement with the results of Schmitt et al. (J. Phys. Chem. B2008, 112, 13951).

  19. Subjective mood and energy levels of healthy weight and overweight/obese healthy adults on high-and low-glycemic load experimental diets.

    PubMed

    Breymeyer, Kara L; Lampe, Johanna W; McGregor, Bonnie A; Neuhouser, Marian L

    2016-12-01

    Emerging evidence suggests a positive association of diet and obesity with depression. Researchers have examined several diet-mood hypotheses, including investigating the extent to which carbohydrates may impact mood. There is limited research on how glycemic load, a characteristic of carbohydrates, impacts mood in healthy adults. Eighty-two healthy weight and overweight/obese, but otherwise healthy, adults enrolled in a randomized, crossover controlled feeding study testing low-compared to high-glycemic load diets. All participants completed self-report mood and energy level questionnaires during each arm of the intervention. Diets were isocaloric and were matched by macronutrient content as a percent of total energy. Mood was assessed with the Profile of Mood States (POMS) subscales; tension-anxiety, depression-dejection, anger-hostility, vigor-activity, fatigue-inertia, and confusion-bewilderment, total mood disturbance (TMD), and negative affect (NA) in addition to the Center for Epidemiological Studies - Depression (CES-D) scale at baseline and end of both 28-day feeding periods. Linear mixed models tested the intervention effect on mood, controlling for baseline POMS and CES-D scores, diet type, diet sequence, feeding period, sex, and percent body fat classification. The consumption of the high-glycemic load diet resulted in a 38% higher score for depressive symptoms on the CES-D (P = 0.002) compared to the low-glycemic load diet as well as 55% higher score for TMD (P = 0.05), and 26% higher score for fatigue/inertia (P = 0.04). In subgroup analyses, the overweight/obese participants had 40% higher scores on the CES-D scale compared to healthy weight participants (P = 0.05). In conclusion, a high-glycemic load diet was associated with higher depression symptoms, total mood disturbance, and fatigue compared to a low-glycemic load diet especially in overweight/obese, but otherwise healthy, adults. This trial was registered at clinicaltrials.gov: NCT

  20. Characterization of heterojunctions via x-ray and uv photoemission spectroscopy: energy level implications for single and mixed monolayer SAMs, cadmium selenide nanoparticle films, and organic semiconductor depositions

    NASA Astrophysics Data System (ADS)

    Graham, Amy L.

    transfer states of ZnPc did not favor energy level alignment on the SAM/Au substrates used; C60 demonstrated vacuum level shifts on C15 and C12ph alkanethiol monolayers consistent with the interface charge transfer (ICT) model. These results provide credibility to models recently demonstrated in the literature for other passivated metal surfaces, and include the viability of SAMs in these discussions.

  1. Scheme for Quantum Computing Immune to Decoherence

    NASA Technical Reports Server (NTRS)

    Williams, Colin; Vatan, Farrokh

    2008-01-01

    A constructive scheme has been devised to enable mapping of any quantum computation into a spintronic circuit in which the computation is encoded in a basis that is, in principle, immune to quantum decoherence. The scheme is implemented by an algorithm that utilizes multiple physical spins to encode each logical bit in such a way that collective errors affecting all the physical spins do not disturb the logical bit. The scheme is expected to be of use to experimenters working on spintronic implementations of quantum logic. Spintronic computing devices use quantum-mechanical spins (typically, electron spins) to encode logical bits. Bits thus encoded (denoted qubits) are potentially susceptible to errors caused by noise and decoherence. The traditional model of quantum computation is based partly on the assumption that each qubit is implemented by use of a single two-state quantum system, such as an electron or other spin-1.2 particle. It can be surprisingly difficult to achieve certain gate operations . most notably, those of arbitrary 1-qubit gates . in spintronic hardware according to this model. However, ironically, certain 2-qubit interactions (in particular, spin-spin exchange interactions) can be achieved relatively easily in spintronic hardware. Therefore, it would be fortunate if it were possible to implement any 1-qubit gate by use of a spin-spin exchange interaction. While such a direct representation is not possible, it is possible to achieve an arbitrary 1-qubit gate indirectly by means of a sequence of four spin-spin exchange interactions, which could be implemented by use of four exchange gates. Accordingly, the present scheme provides for mapping any 1-qubit gate in the logical basis into an equivalent sequence of at most four spin-spin exchange interactions in the physical (encoded) basis. The complexity of the mathematical derivation of the scheme from basic quantum principles precludes a description within this article; it must suffice to report

  2. How might a statistical cloud scheme be coupled to a mass-flux convection scheme?

    SciTech Connect

    Klein, Stephen A.; Pincus, Robert; Hannay, Cecile; Xu, Kuan-man

    2004-09-27

    The coupling of statistical cloud schemes with mass-flux convection schemes is addressed. Source terms representing the impact of convection are derived within the framework of prognostic equations for the width and asymmetry of the probability distribution function of total water mixing ratio. The accuracy of these source terms is quantified by examining output from a cloud resolving model simulation of deep convection. Practical suggestions for inclusion of these source terms in large-scale models are offered.

  3. An authentication scheme for secure access to healthcare services.

    PubMed

    Khan, Muhammad Khurram; Kumari, Saru

    2013-08-01

    Last few decades have witnessed boom in the development of information and communication technologies. Health-sector has also been benefitted with this advancement. To ensure secure access to healthcare services some user authentication mechanisms have been proposed. In 2012, Wei et al. proposed a user authentication scheme for telecare medical information system (TMIS). Recently, Zhu pointed out offline password guessing attack on Wei et al.'s scheme and proposed an improved scheme. In this article, we analyze both of these schemes for their effectiveness in TMIS. We show that Wei et al.'s scheme and its improvement proposed by Zhu fail to achieve some important characteristics necessary for secure user authentication. We find that security problems of Wei et al.'s scheme stick with Zhu's scheme; like undetectable online password guessing attack, inefficacy of password change phase, traceability of user's stolen/lost smart card and denial-of-service threat. We also identify that Wei et al.'s scheme lacks forward secrecy and Zhu's scheme lacks session key between user and healthcare server. We therefore propose an authentication scheme for TMIS with forward secrecy which preserves the confidentiality of air messages even if master secret key of healthcare server is compromised. Our scheme retains advantages of Wei et al.'s scheme and Zhu's scheme, and offers additional security. The security analysis and comparison results show the enhanced suitability of our scheme for TMIS.

  4. A multivariable control scheme for robot manipulators

    NASA Technical Reports Server (NTRS)

    Tarokh, M.; Seraji, H.

    1991-01-01

    The article puts forward a simple scheme for multivariable control of robot manipulators to achieve trajectory tracking. The scheme is composed of an inner loop stabilizing controller and an outer loop tracking controller. The inner loop utilizes a multivariable PD controller to stabilize the robot by placing the poles of the linearized robot model at some desired locations. The outer loop employs a multivariable PID controller to achieve input-output decoupling and trajectory tracking. The gains of the PD and PID controllers are related directly to the linearized robot model by simple closed-form expressions. The controller gains are updated on-line to cope with variations in the robot model during gross motion and for payload change. Alternatively, the use of high gain controllers for gross motion and payload change is discussed. Computer simulation results are given for illustration.

  5. The Linear Bicharacteristic Scheme for Electromagnetics

    NASA Technical Reports Server (NTRS)

    Beggs, John H.

    2001-01-01

    The upwind leapfrog or Linear Bicharacteristic Scheme (LBS) has previously been implemented and demonstrated on electromagnetic wave propagation problems. This paper extends the Linear Bicharacteristic Scheme for computational electromagnetics to model lossy dielectric and magnetic materials and perfect electrical conductors. This is accomplished by proper implementation of the LBS for homogeneous lossy dielectric and magnetic media and for perfect electrical conductors. Heterogeneous media are modeled through implementation of surface boundary conditions and no special extrapolations or interpolations at dielectric material boundaries are required. Results are presented for one-dimensional model problems on both uniform and nonuniform grids, and the FDTD algorithm is chosen as a convenient reference algorithm for comparison. The results demonstrate that the explicit LBS is a dissipation-free, second-order accurate algorithm which uses a smaller stencil than the FDTD algorithm, yet it has approximately one-third the phase velocity error. The LBS is also more accurate on nonuniform grids.

  6. Trefftz difference schemes on irregular stencils

    SciTech Connect

    Tsukerman, Igor

    2010-04-20

    The recently developed Flexible Local Approximation MEthod (FLAME) produces accurate difference schemes by replacing the usual Taylor expansion with Trefftz functions - local solutions of the underlying differential equation. This paper advances and casts in a general form a significant modification of FLAME proposed recently by Pinheiro and Webb: a least-squares fit instead of the exact match of the approximate solution at the stencil nodes. As a consequence of that, FLAME schemes can now be generated on irregular stencils with the number of nodes substantially greater than the number of approximating functions. The accuracy of the method is preserved but its robustness is improved. For demonstration, the paper presents a number of numerical examples in 2D and 3D: electrostatic (magnetostatic) particle interactions, scattering of electromagnetic (acoustic) waves, and wave propagation in a photonic crystal. The examples explore the role of the grid and stencil size, of the number of approximating functions, and of the irregularity of the stencils.

  7. An improved WENO-Z scheme

    NASA Astrophysics Data System (ADS)

    Acker, F.; B. de R. Borges, R.; Costa, B.

    2016-05-01

    In this article, we show that for a WENO scheme to improve the numerical resolution of smooth waves, increasing to some extent the contribution of the substencils where the solution is less smooth is much more important than improving the accuracy at critical points. WENO-Z, for instance, achieved less dissipative results than classical WENO through the use of a high-order global smoothness measurement, τ, which increased the weights of less-smooth substencils. This time, we present a way of further increasing the relevance of less-smooth substencils by adding a new term to the WENO-Z weights that uses information which is already available in its formula. The improved scheme attains much better resolution at the smooth parts of the solution, while keeping the same numerical stability of the original WENO-Z at shocks and discontinuities.

  8. The Scheme of Beam Synchronization in MEIC

    SciTech Connect

    Zhang, Yuhong; Derbenev, Yaroslav S.; Hutton, Andrew M.

    2013-06-01

    Synchronizing colliding beams at single or multiple collision points is a critical R&D issue in the design of a medium energy electron-ion collider (MEIC) at Jefferson Lab. The path-length variation due to changes in the ion energy, which varies over 20 to 100 GeV, could be more than several times the bunch spacing. The scheme adopted in the present MEIC baseline is centered on varying the number of bunches (i.e., harmonic number) stored in the collider ring. This could provide a set of discrete energies for proton or ions such that the beam synchronization condition is satisfied. To cover the ion energy between these synchronized values, we further propose to vary simultaneously the electron ring circumference and the frequency of the RF systems in both collider rings. We also present in this paper the requirement of frequency tunability of SRF cavities to support the scheme.

  9. Multidimensional numerical scheme for resistive relativistic magnetohydrodynamics

    NASA Astrophysics Data System (ADS)

    Komissarov, Serguei S.

    2007-12-01

    The paper describes a new upwind conservative numerical scheme for special relativistic resistive magnetohydrodynamics with scalar resistivity. The magnetic field is kept approximately divergence free and the divergence of the electric field is kept consistent with the electric charge distribution via the method of Generalized Lagrange Multiplier. The hyperbolic fluxes are computed using the Harten-Lax-van Leer (HLL) prescription and the source terms are accounted via the time-splitting technique. The results of test simulations show that the scheme can handle equally well both resistive current sheets and shock waves, and thus can be a useful tool for studying phenomena of relativistic astrophysics that involve both colliding supersonic flows and magnetic reconnection.

  10. Multigrid solutions to quasi-elliptic schemes

    NASA Technical Reports Server (NTRS)

    Brandt, A.; Taasan, S.

    1985-01-01

    Quasi-elliptic schemes arise from central differencing or finite element discretization of elliptic systems with odd order derivatives on non-staggered grids. They are somewhat unstable and less accurate then corresponding staggered-grid schemes. When usual multigrid solvers are applied to them, the asymptotic algebraic convergence is necessarily slow. Nevertheless, it is shown by mode analyses and numerical experiments that the usual FMG algorithm is very efficient in solving quasi-elliptic equations to the level of truncation errors. Also, a new type of multigrid algorithm is presented, mode analyzed and tested, for which even the asymptotic algebraic convergence is fast. The essence of that algorithm is applicable to other kinds of problems, including highly indefinite ones.

  11. Multiple Access Schemes for Lunar Missions

    NASA Technical Reports Server (NTRS)

    Deutsch, Leslie; Hamkins, Jon; Stocklin, Frank J.

    2010-01-01

    Two years ago, the NASA Coding, Modulation, and Link Protocol (CMLP) study was completed. The study, led by the authors of this paper, recommended codes, modulation schemes, and desired attributes of link protocols for all space communication links in NASA's future space architecture. Portions of the NASA CMLP team were reassembled to resolve one open issue: the use of multiple access (MA) communication from the lunar surface. The CMLP-MA team analyzed and simulated two candidate multiple access schemes that were identified in the original CMLP study: Code Division MA (CDMA) and Frequency Division MA (FDMA) based on a bandwidth-efficient Continuous Phase Modulation (CPM) with a superimposed Pseudo-Noise (PN) ranging signal (CPM/PN). This paper summarizes the results of the analysis and simulation of the CMLP-MA study and describes the final recommendations.

  12. Transitional nuclei in the rare-earth region: Energy levels and structure of sup 130,132 Ce, sup 132,134 Nd, and sup 134 Pm, via. beta. decay of sup 130,132 Pr, sup 132,134 Pm, and sup 134 Sm

    SciTech Connect

    Kortelahti, M.O. ); Kern, B.D. ); Braga, R.A.; Fink, R.W. ); Girit, I.C. Vanderbilt University, Nashville, TN ); Mlekodaj, R.L. )

    1990-10-01

    An investigation of low-lying energy levels of {sup 130,132}Ce, {sup 132,134}Nd, and {sup 134}Pm has been made via {beta} decay, especially of those levels in the {ital K}{sup {pi}}=2{sup +} gamma band in the even-even nuclei. The radioactive parent nuclei were produced by the {sup 92}Mo({sup 46}Ti,{ital xpyn}) and {sup 112}Sn({sup 28}Si,{ital xpyn}) reactions with bombarding energies of 170 to 240 MeV. An isotope separator enabled {ital A}=134 mass identification. Level schemes of these five nuclei were constructed from {gamma}-{gamma}-{ital t} coincidence data. The {beta}-decay half-lives of the parent nuclei, {sup 130}Pr, {sup 132}Pr, {sup 132}Pm, {sup 134}Pm, and {sup 134}Sm, were determined to be 40{plus minus}4, 96{plus minus}18, 8.8{plus minus}0.8, 23{plus minus}2, and 9.3{plus minus}0.8 s, respectively. The suitability of the proton-neutron interaction boson model in describing {sup 130}Ce, {sup 132}Ce, {sup 132}Nd, and {sup 134}Nd is supported by the comparison of experimental relative {ital E}2 transition probabilities with proton-neutron interaction boson model predictions.

  13. The Emergent Universe scheme and tunneling

    NASA Astrophysics Data System (ADS)

    Labraña, Pedro

    2014-07-01

    We present an alternative scheme for an Emergent Universe scenario, developed previously in Phys. Rev. D 86, 083524 (2012), where the universe is initially in a static state supported by a scalar field located in a false vacuum. The universe begins to evolve when, by quantum tunneling, the scalar field decays into a state of true vacuum. The Emergent Universe models are interesting since they provide specific examples of non-singular inflationary universes.

  14. Secret Sharing Schemes and Advanced Encryption Standard

    DTIC Science & Technology

    2015-09-01

    without the selfless support and sacrifice of my wife, Sharon, who took the time to nurture our two children, Rianne and Rayden, during this one-year...polynomial to either a non-linear, or a monic polynomial form. Opportunities for future work of this nature are discussed in Chapter 6. Therefore, it...introduced variables that are protected by any secret sharing scheme cannot be solved using any algebraic transformation that is linear in nature , since

  15. Automatic-repeat-request error control schemes

    NASA Technical Reports Server (NTRS)

    Lin, S.; Costello, D. J., Jr.; Miller, M. J.

    1983-01-01

    Error detection incorporated with automatic-repeat-request (ARQ) is widely used for error control in data communication systems. This method of error control is simple and provides high system reliability. If a properly chosen code is used for error detection, virtually error-free data transmission can be attained. Various types of ARQ and hybrid ARQ schemes, and error detection using linear block codes are surveyed.

  16. The Emergent Universe scheme and tunneling

    SciTech Connect

    Labraña, Pedro

    2014-07-23

    We present an alternative scheme for an Emergent Universe scenario, developed previously in Phys. Rev. D 86, 083524 (2012), where the universe is initially in a static state supported by a scalar field located in a false vacuum. The universe begins to evolve when, by quantum tunneling, the scalar field decays into a state of true vacuum. The Emergent Universe models are interesting since they provide specific examples of non-singular inflationary universes.

  17. Insulin Sensitivity in Adipose and Skeletal Muscle Tissue of Dairy Cows in Response to Dietary Energy Level and 2,4-Thiazolidinedione (TZD)

    PubMed Central

    Hosseini, Afshin; Tariq, Muhammad Rizwan; Trindade da Rosa, Fernanda; Kesser, Julia; Iqbal, Zeeshan; Mora, Ofelia; Sauerwein, Helga; Drackley, James K.; Trevisi, Erminio; Loor, Juan J.

    2015-01-01

    The effects of dietary energy level and 2,4-thiazolidinedione (TZD) injection on feed intake, body fatness, blood biomarkers and TZD concentrations, genes related to insulin sensitivity in adipose tissue (AT) and skeletal muscle, and peroxisome proliferator-activated receptor gamma (PPARG) protein in subcutaneous AT (SAT) were evaluated in Holstein cows. Fourteen nonpregnant nonlactating cows were fed a control low-energy (CON, 1.30 Mcal/kg) diet to meet 100% of estimated nutrient requirements for 3 weeks, after which half of the cows were assigned to a higher-energy diet (OVE, 1.60 Mcal/kg) and half of the cows continued on CON for 6 weeks. All cows received an intravenous injection of TZD starting 2 weeks after initiation of dietary treatments and for an additional 2 weeks, which served as the washout period. Cows fed OVE had greater energy intake and body mass than CON, and TZD had no effect during the administration period. The OVE cows had greater TZD clearance rate than CON cows. The lower concentration of nonesterified fatty acids (NEFA) and greater concentration of insulin in blood of OVE cows before TZD injection indicated positive energy balance and higher insulin sensitivity. Administration of TZD increased blood concentrations of glucose, insulin, and beta-hydroxybutyrate (BHBA) at 2 to 4 weeks after diet initiation, while the concentration of NEFA and adiponectin (ADIPOQ) remained unchanged during TZD. The TZD upregulated the mRNA expression of PPARG and its targets FASN and SREBF1 in SAT, but also SUMO1 and UBC9 which encode sumoylation proteins known to down-regulate PPARG expression and curtail adipogenesis. Therefore, a post-translational response to control PPARG gene expression in SAT could be a counteregulatory mechanism to restrain adipogenesis. The OVE cows had greater expression of the insulin sensitivity-related genes IRS1, SLC2A4, INSR, SCD, INSIG1, DGAT2, and ADIPOQ in SAT. In skeletal muscle, where PPARA and its targets orchestrate

  18. Sustainability of effluent irrigation schemes: Measurable definition

    SciTech Connect

    Hu, X.

    1997-09-01

    Traditionally water requirements and nutrient removal capacity by plants are considered as the main design criteria of effluent irrigation schemes. Environmental impacts of schemes on surface and groundwater pollution, which may be controlling factors in some circumstances, have not been considered in the design process. In this paper the implication of the sustainability for effluent irrigation schemes has been identified through investigating the pollutant fate. An index has been developed to measure the sustainability status. A dynamic simulation model of the soil-plant system was used to predict the pollutant export to surface runoff and ground water. Pollutant accumulation in the soil profile was also predicted by the model. The traditional design procedure has been extended using the sustainable index as a design criterion and the simulation model for data generation. The application of sustainable concept and index was demonstrated through a test case. Ground-water pollution was found to be the controlling factor instead of water requirement and nutrient removal capacity in this case.

  19. An Enhanced Secure Authentication Scheme with Anonymity for Wireless Environments

    NASA Astrophysics Data System (ADS)

    Jeon, Woongryul; Kim, Jeeyeon; Nam, Junghyun; Lee, Youngsook; Won, Dongho

    As anonymity increasingly becomes a necessary and legitimate aim in many applications, a number of anonymous authentication schemes have been suggested over the years. Among the many schemes is Lee and Kwon's password-based authentication scheme for wireless environments. Compared with previous schemes, Lee and Kwon's scheme not only improves anonymity by employing random temporary IDs but also provides user-friendliness by allowing human-memorable passwords. In this letter, we point out that Lee and Kwon's scheme, despite its many merits, is vulnerable to off-line password guessing attacks and a forgery attack. In addition, we show how to eliminate these vulnerabilities.

  20. Uncertainty of Microphysics Schemes in CRMs

    NASA Astrophysics Data System (ADS)

    Tao, W. K.; van den Heever, S. C.; Wu, D.; Saleeby, S. M.; Lang, S. E.

    2015-12-01

    Microphysics is the framework through which to understand the links between interactive aerosol, cloud and precipitation processes. These processes play a critical role in the water and energy cycle. CRMs with advanced microphysics schemes have been used to study the interaction between aerosol, cloud and precipitation processes at high resolution. But, there are still many uncertainties associated with these microphysics schemes. This has arisen, in part, from the fact microphysical processes cannot be measured directly; instead, cloud properties, which can be measured, are and have been used to validate model results. The utilization of current and future global high-resolution models is rapidly increasing and are at what has been traditional CRM resolutions and are using microphysics schemes that were developed in traditional CRMs. A potential NASA satellite mission called the Cloud and Precipitation Processes Mission (CaPPM) is currently being planned for submission to the NASA Earth Science Decadal Survey. This mission could provide the necessary global estimates of cloud and precipitation properties with which to evaluate and improve dynamical and microphysical parameterizations and the feedbacks. In order to facilitate the development of this mission, CRM simulations have been conducted to identify microphysical processes responsible for the greatest uncertainties in CRMs. In this talk, we will present results from numerical simulations conducted using two CRMs (NU-WRF and RAMS) with different dynamics, radiation, land surface and microphysics schemes. Specifically, we will conduct sensitivity tests to examine the uncertainty of the some of the key ice processes (i.e. riming, melting, freezing and shedding) in these two-microphysics schemes. The idea is to quantify how these two different models' respond (surface rainfall and its intensity, strength of cloud drafts, LWP/IWP, convective-stratiform-anvil area distribution) to changes of these key ice

  1. Parallelization of implicit finite difference schemes in computational fluid dynamics

    NASA Technical Reports Server (NTRS)

    Decker, Naomi H.; Naik, Vijay K.; Nicoules, Michel

    1990-01-01

    Implicit finite difference schemes are often the preferred numerical schemes in computational fluid dynamics, requiring less stringent stability bounds than the explicit schemes. Each iteration in an implicit scheme involves global data dependencies in the form of second and higher order recurrences. Efficient parallel implementations of such iterative methods are considerably more difficult and non-intuitive. The parallelization of the implicit schemes that are used for solving the Euler and the thin layer Navier-Stokes equations and that require inversions of large linear systems in the form of block tri-diagonal and/or block penta-diagonal matrices is discussed. Three-dimensional cases are emphasized and schemes that minimize the total execution time are presented. Partitioning and scheduling schemes for alleviating the effects of the global data dependencies are described. An analysis of the communication and the computation aspects of these methods is presented. The effect of the boundary conditions on the parallel schemes is also discussed.

  2. Minimal dissipation hybrid bicompact schemes for hyperbolic equations

    NASA Astrophysics Data System (ADS)

    Bragin, M. D.; Rogov, B. V.

    2016-06-01

    New monotonicity-preserving hybrid schemes are proposed for multidimensional hyperbolic equations. They are convex combinations of high-order accurate central bicompact schemes and upwind schemes of first-order accuracy in time and space. The weighting coefficients in these combinations depend on the local difference between the solutions produced by the high- and low-order accurate schemes at the current space-time point. The bicompact schemes are third-order accurate in time, while having the fourth order of accuracy and the first difference order in space. At every time level, they can be solved by marching in each spatial variable without using spatial splitting. The upwind schemes have minimal dissipation among all monotone schemes constructed on a minimum space-time stencil. The hybrid schemes constructed has been successfully tested as applied to a number of two-dimensional gas dynamics benchmark problems.

  3. Invariant Discretization Schemes Using Evolution-Projection Techniques

    NASA Astrophysics Data System (ADS)

    Bihlo, Alexander; Nave, Jean-Christophe

    2013-08-01

    Finite difference discretization schemes preserving a subgroup of the maximal Lie invariance group of the one-dimensional linear heat equation are determined. These invariant schemes are constructed using the invariantization procedure for non-invariant schemes of the heat equation in computational coordinates. We propose a new methodology for handling moving discretization grids which are generally indispensable for invariant numerical schemes. The idea is to use the invariant grid equation, which determines the locations of the grid point at the next time level only for a single integration step and then to project the obtained solution to the regular grid using invariant interpolation schemes. This guarantees that the scheme is invariant and allows one to work on the simpler stationary grids. The discretization errors of the invariant schemes are established and their convergence rates are estimated. Numerical tests are carried out to shed some light on the numerical p! roperties of invariant discretization schemes using the proposed evolution-projection strategy.

  4. An efficient and provably secure proxy signature scheme

    NASA Astrophysics Data System (ADS)

    Zhang, Jianhong; Liu, Xue; Gao, Shengnan

    2010-08-01

    Proxy signature is a special signature, it allows an original signer to delegate her signing capability to a proxy signer and the proxy signer can produce a signature on behalf of the original signer. At present, most of proxy signature in essence consists of two signatures. To overcome the problem, we propose a short efficient proxy signature scheme based on a certificateless signature scheme. And we show that the proposed scheme is secure in the random oracle model. The security of the scheme is related to Inverse Computational Diffie-Hellman Problem and the k-CCA problem. Comparison with Huang et.al scheme, our scheme has an advantage over Huang et.al's scheme in terms of the size of proxy signature. Since the length of proxy signature in our scheme is 160bit, it is very suitable for mobile devices.

  5. Multidimensional explicit difference schemes for hyperbolic conservation laws

    NASA Technical Reports Server (NTRS)

    Van Leer, B.

    1984-01-01

    First- and second-order explicit difference schemes are derived for a three-dimensional hyperbolic system of conservation laws, without recourse to dimensional factorization. All schemes are upwind biased and optimally stable.

  6. Multidimensional explicit difference schemes for hyperbolic conservation laws

    NASA Technical Reports Server (NTRS)

    Vanleer, B.

    1983-01-01

    First and second order explicit difference schemes are derived for a three dimensional hyperbolic system of conservation laws, without recourse to dimensional factorization. All schemes are upwind (backward) biased and optimally stable.

  7. High order discretization schemes for the CIR process

    NASA Astrophysics Data System (ADS)

    Alfonsi, Aurelien

    2010-01-01

    This paper presents weak second and third order schemes for the Cox-Ingersoll-Ross (CIR) process, without any restriction on its parameters. At the same time, it gives a general recursive construction method for getting weak second order schemes that extend the one introduced by Ninomiya and Victoir. Combine both these results, this allows us to propose a second order scheme for more general affine diffusions. Simulation examples are given to illustrate the convergence of these schemes on CIR and Heston models.

  8. Connection Between the Lattice Boltzmann Equation and the Beam Scheme

    NASA Technical Reports Server (NTRS)

    Xu, Kun; Luo, Li-Shi

    1999-01-01

    In this paper we analyze and compare the lattice Boltzmann equation with the beam scheme in details. We notice the similarity and differences between the lattice Boltzmann equation and the beam scheme. We show that the accuracy of the lattice Boltzmann equation is indeed second order in space. We discuss the advantages and limitations of lattice Boltzmann equation and the beam scheme. Based on our analysis, we propose an improved multi-dimensional beam scheme.

  9. Dispersion-relation-preserving schemes for computational aeroacoustics

    NASA Technical Reports Server (NTRS)

    Tam, Christopher K. W.; Webb, Jay C.

    1992-01-01

    Finite difference schemes that have the same dispersion relations as the original partial differential equations are referred to as dispersion-relation-preserving (DRP) schemes. A method to construct time marching DRP schemes by optimizing the finite difference approximations of the space and time derivatives in the wave number and frequency space is presented. A sequence of numerical simulations is then performed.

  10. Analysis of some bivariate non-linear interpolatory subdivision schemes

    NASA Astrophysics Data System (ADS)

    Dadourian, Karine; Liandrat, Jacques

    2008-07-01

    This paper is devoted to the convergence analysis of a class of bivariate subdivision schemes that can be defined as a specific perturbation of a linear subdivision scheme. We study successively the univariate and bivariate case and apply the analysis to the so called Powerp scheme (Serna and Marquina, J Comput Phys 194:632-658, 2004).

  11. 33 CFR 83.10 - Traffic separation schemes (Rule 10).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 33 Navigation and Navigable Waters 1 2013-07-01 2013-07-01 false Traffic separation schemes (Rule... Visibility § 83.10 Traffic separation schemes (Rule 10). (a) Obligations under other Rules unaffected. This Rule applies to traffic separation schemes and does not relieve any vessel of her obligation under...

  12. 33 CFR 83.10 - Traffic separation schemes (Rule 10).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 33 Navigation and Navigable Waters 1 2014-07-01 2014-07-01 false Traffic separation schemes (Rule... Visibility § 83.10 Traffic separation schemes (Rule 10). (a) Obligations under other Rules unaffected. This Rule applies to traffic separation schemes and does not relieve any vessel of her obligation under...

  13. 33 CFR 83.10 - Traffic separation schemes (Rule 10).

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 33 Navigation and Navigable Waters 1 2011-07-01 2011-07-01 false Traffic separation schemes (Rule... Visibility § 83.10 Traffic separation schemes (Rule 10). (a) Obligations under other Rules unaffected. This Rule applies to traffic separation schemes and does not relieve any vessel of her obligation under...

  14. 33 CFR 83.10 - Traffic separation schemes (Rule 10).

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 33 Navigation and Navigable Waters 1 2012-07-01 2012-07-01 false Traffic separation schemes (Rule... Visibility § 83.10 Traffic separation schemes (Rule 10). (a) Obligations under other Rules unaffected. This Rule applies to traffic separation schemes and does not relieve any vessel of her obligation under...

  15. 33 CFR 83.10 - Traffic separation schemes (Rule 10).

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 33 Navigation and Navigable Waters 1 2010-07-01 2010-07-01 false Traffic separation schemes (Rule... Visibility § 83.10 Traffic separation schemes (Rule 10). (a) Obligations under other Rules unaffected. This Rule applies to traffic separation schemes and does not relieve any vessel of her obligation under...

  16. Developing and Rewarding Excellent Teachers: The Scottish Chartered Teacher Scheme

    ERIC Educational Resources Information Center

    Ingvarson, Lawrence

    2009-01-01

    The Scottish Chartered Teacher Scheme was designed to recognise and reward teachers who attained high standards of practice. The scheme emerged in 2001 as part of an agreement between government, local employing authorities and teacher organisations. Policies such as the chartered teacher scheme aim to benefit students in two main ways: by…

  17. The Pharmaceutical Benefits Scheme 2003-2004.

    PubMed

    Harvey, Ken J

    2005-01-12

    The Pharmaceutical Benefits Scheme (PBS) grew by 8% in 2003-04; a slower rate than the 12.0% pa average growth over the last decade. Nevertheless, the sustainability of the Scheme remained an ongoing concern given an aging population and the continued introduction of useful (but increasingly expensive) new medicines. There was also concern that the Australia-United States Free Trade Agreement could place further pressure on the Scheme. In 2003, as in 2002, the government proposed a 27% increase in PBS patient co-payments and safety-net thresholds in order to transfer more of the cost of the PBS from the government to consumers. While this measure was initially blocked by the Senate, the forthcoming election resulted in the Labor Party eventually supporting this policy. Recommendations of the Pharmaceutical Benefits Advisory Committee to list, not list or defer a decision to list a medicine on the PBS were made publicly available for the first time and the full cost of PBS medicines appeared on medicine labels if the price was greater than the co-payment. Pharmaceutical reform in Victorian public hospitals designed to minimise PBS cost-shifting was evaluated and extended to other States and Territories. Programs promoting the quality use of medicines were further developed coordinated by the National Prescribing Service, Australian Divisions of General Practice and the Pharmacy Guild of Australia. The extensive uptake of computerised prescribing software by GPs produced benefits but also problems. The latter included pharmaceutical promotion occurring at the time of prescribing, failure to incorporate key sources of objective therapeutic information in the software and gross variation in the ability of various programs to detect important drug-drug interactions. These issues remain to be tackled.

  18. A Classification Scheme for Glaciological AVA Responses

    NASA Astrophysics Data System (ADS)

    Booth, A.; Emir, E.

    2014-12-01

    A classification scheme is proposed for amplitude vs. angle (AVA) responses as an aid to the interpretation of seismic reflectivity in glaciological research campaigns. AVA responses are a powerful tool in characterising the material properties of glacier ice and its substrate. However, before interpreting AVA data, careful true amplitude processing is required to constrain basal reflectivity and compensate amplitude decay mechanisms, including anelastic attenuation and spherical divergence. These fundamental processing steps can be difficult to design in cases of noisy data, e.g. where a target reflection is contaminated by surface wave energy (in the case of shallow glaciers) or by energy reflected from out of the survey plane. AVA methods have equally powerful usage in estimating the fluid fill of potential hydrocarbon reservoirs. However, such applications seldom use true amplitude data and instead consider qualitative AVA responses using a well-defined classification scheme. Such schemes are often defined in terms of the characteristics of best-fit responses to the observed reflectivity, e.g. the intercept (I) and gradient (G) of a linear approximation to the AVA data. The position of the response on a cross-plot of I and G then offers a diagnostic attribute for certain fluid types. We investigate the advantages in glaciology of emulating this practice, and develop a cross-plot based on the 3-term Shuey AVA approximation (using I, G, and a curvature term C). Model AVA curves define a clear lithification trend: AVA responses to stiff (lithified) substrates fall discretely into one quadrant of the cross-plot, with positive I and negative G, whereas those to fluid-rich substrates plot diagonally opposite (in the negative I and positive G quadrant). The remaining quadrants are unoccupied by plausible single-layer responses and may therefore be diagnostic of complex thin-layer reflectivity, and the magnitude and polarity of the C term serves as a further indicator

  19. A stellar-inertial navigation scheme

    NASA Astrophysics Data System (ADS)

    Yim, Jong-bin; Lim, You-chol; Lyou, Joon

    2005-12-01

    Since inertial sensor errors which increase with time are caused by initial orientation error and sensor errors(accelerometer bias and gyro drift bias), the accuracy of these devices, while still improving, is not adequate for many of today's high-precision, long-duration sea, aircraft, and long-range flight missions. This paper presented a navigation error compensation scheme for Strap-Down Inertial Navigation System(SDINS) using Electro-optical sensor. To be specific, SDINS error model and measurement equation were derived, and Kalman filter was implemented. Simulation results show the boundedness of position and attitude errors.

  20. Different Synchronization Schemes for Chaotic Rikitake Systems

    NASA Astrophysics Data System (ADS)

    Khan, M. Ali

    2013-06-01

    This paper presents the chaos synchronization by designing a different type of controllers. Firstly, we propose the synchronization of bi-directional coupled chaotic Rikitake systems via hybrid feedback control. Secondly, we study the synchronization of unidirectionally coupled Rikitake systems using hybrid feedback control. Lastly, we investigate the synchronization of unidirectionally coupled Rikitake chaotic systems using tracking control. Comparing all the results, finally, we conclude that tracking control is more effective than feedback control. Simulation results are presented to show the efficiency of synchronization schemes.

  1. Investigation of a monochromator scheme for SPEAR

    SciTech Connect

    Wille, K.; Chao, A.W.

    1984-08-01

    The possibility of mono-chromatizing SPEAR for the purpose of increasing the hadronic event rate at the narrow resonances was investigated. By using two pairs of electostatic skew quads in monochromator scheme it is found that the event rate can be increased by a factor of 2 for the mini beta optics assuming the luminosity is kept unchanged. An attempt to increase this enhancement factor by major rearrangements of the ring magnets has encountered serious optical difficulties; although enhancement factor of 8 seems possible in principle, this alternative is not recommended.

  2. Apiary B-Factory separation scheme

    SciTech Connect

    Garren, A. ); Sullivan, M. )

    1991-04-01

    A magnetic beam-separation scheme for an asymmetric-energy B-Factory based on the SLAC electron-positron collider PEP is described that has the following properties: the beams collide head-on and are separated magnetically with sufficient clearance at the parasitic crossing points and at the septum, the magnets have large beam-stay-clear apertures, synchrotron radiation produces low detector backgrounds and acceptable heat loads, and the peak {beta}-function values and contributions to the chromaticities in the IR quadrupoles are moderate. 8 figs., 2 tabs.

  3. Secure Biometric E-Voting Scheme

    NASA Astrophysics Data System (ADS)

    Ahmed, Taha Kh.; Aborizka, Mohamed

    The implementation of the e-voting becomes more substantial with the rapid increase of e-government development. The recent growth in communications and cryptographic techniques facilitate the implementation of e-voting. Many countries introduced e-voting systems; unfortunately most of these systems are not fully functional. In this paper we will present an e-voting scheme that covers most of the e-voting requirements, smart card and biometric recognition technology were implemented to guarantee voter's privacy and authentication.

  4. APIARY B-Factory Separation Scheme

    SciTech Connect

    Garren, A.; Sullivan, M.

    1991-05-03

    A magnetic beam-separation scheme for an asymmetric-energy B Factory based on the SLAC electron-positron collider PEP is described that has the following properties: the beams collide head-on and are separated magnetically with sufficient clearance at the parasitic crossing points and at the septum, the magnets have large beam-stay-clear apertures, synchrotron radiation produces low detector backgrounds and acceptable heat loads, and the peak {beta}-function values and contributions to the chromaticities in the IR quadrupoles are moderate.

  5. Studying ignition schemes on European laser facilities

    NASA Astrophysics Data System (ADS)

    Jacquemot, S.; Amiranoff, F.; Baton, S. D.; Chanteloup, J. C.; Labaune, C.; Koenig, M.; Michel, D. T.; Perez, F.; Schlenvoigt, H. P.; Canaud, B.; Cherfils Clérouin, C.; Debras, G.; Depierreux, S.; Ebrardt, J.; Juraszek, D.; Lafitte, S.; Loiseau, P.; Miquel, J. L.; Philippe, F.; Rousseaux, C.; Blanchot, N.; Edwards, C. B.; Norreys, P.; Atzeni, S.; Schiavi, A.; Breil, J.; Feugeas, J. L.; Hallo, L.; Lafon, M.; Ribeyre, X.; Santos, J. J.; Schurtz, G.; Tikhonchuk, V.; Debayle, A.; Honrubia, J. J.; Temporal, M.; Batani, D.; Davies, J. R.; Fiuza, F.; Fonseca, R. A.; Silva, L. O.; Gizzi, L. A.; Koester, P.; Labate, L.; Badziak, J.; Klimo, O.

    2011-09-01

    Demonstrating ignition and net energy gain in the near future on MJ-class laser facilities will be a major step towards determining the feasibility of Inertial Fusion Energy (IFE), in Europe as in the United States. The current status of the French Laser MégaJoule (LMJ) programme, from the laser facility construction to the indirectly driven central ignition target design, is presented, as well as validating experimental campaigns, conducted, as part of this programme, on various laser facilities. However, the viability of the IFE approach strongly depends on our ability to address the salient questions related to efficiency of the target design and laser driver performances. In the overall framework of the European HiPER project, two alternative schemes both relying on decoupling target compression and fuel heating—fast ignition (FI) and shock ignition (SI)—are currently considered. After a brief presentation of the HiPER project's objectives, FI and SI target designs are discussed. Theoretical analysis and 2D simulations will help to understand the unresolved key issues of the two schemes. Finally, the on-going European experimental effort to demonstrate their viability on currently operated laser facilities is described.

  6. Analysis of an antijam FH acquisition scheme

    NASA Astrophysics Data System (ADS)

    Miller, Leonard E.; Lee, Jhong S.; French, Robert H.; Torrieri, Don J.

    1992-01-01

    An easily implemented matched filter scheme for acquiring hopping code synchronization of incoming frequency-hopping (FH) signals is analyzed, and its performance is evaluated for two types of jamming: partial-band noise jamming and partial-band multitone jamming. The system is designed to reduce jammer-induced false alarms. The system's matched-filter output is compared to an adaptive threshold that is derived from a measurement of the number of acquisition channels being jammed. Example performance calculations are given for the frequency coverage of the jamming either fixed over the entire acquisition period or hopped, that is, changed for each acquisition pulse. It is shown that the jammer's optimum strategy (the worst case) is to maximize the false-alarm probability without regard for the effect on detection probability, for both partial-band noise and multi-tone jamming. It is also shown that a significantly lower probability of false acquisition results from using an adaptive matched-filter threshold, demonstrating that the strategy studied here is superior to conventional nonadaptive threshold schemes.

  7. Coupling Schemes in Terahertz Planar Metamaterials

    DOE PAGES

    Roy Chowdhury, Dibakar; Singh, Ranjan; Taylor, Antoinette J.; ...

    2012-01-01

    We present a review of the different coupling schemes in a planar array of terahertz metamaterials. The gap-to-gap near-field capacitive coupling between split-ring resonators in a unit cell leads to either blue shift or red shift of the fundamental inductive-capacitive ( LC ) resonance, depending on the position of the split gap. The inductive coupling is enhanced by decreasing the inter resonator distance resulting in strong blue shifts of the LC resonance. We observe the LC resonance tuning only when the split-ring resonators are in close proximity of each other; otherwise, they appear to be uncoupled. Conversely, the higher-ordermore » resonances are sensitive to the smallest change in the inter particle distance or split-ring resonator orientation and undergo tremendous resonance line reshaping giving rise to a sharp subradiant resonance mode which produces hot spots useful for sensing applications. Most of the coupling schemes in a metamaterial are based on a near-field effect, though there also exists a mechanism to couple the resonators through the excitation of lowest-order lattice mode which facilitates the long-range radiative or diffractive coupling in the split-ring resonator plane leading to resonance line narrowing of the fundamental as well as the higher order resonance modes.« less

  8. The Linear Bicharacteristic Scheme for Computational Electromagnetics

    NASA Technical Reports Server (NTRS)

    Beggs, John H.; Chan, Siew-Loong

    2000-01-01

    The upwind leapfrog or Linear Bicharacteristic Scheme (LBS) has previously been implemented and demonstrated on electromagnetic wave propagation problems. This paper extends the Linear Bicharacteristic Scheme for computational electromagnetics to treat lossy dielectric and magnetic materials and perfect electrical conductors. This is accomplished by proper implementation of the LBS for homogeneous lossy dielectric and magnetic media, and treatment of perfect electrical conductors (PECs) are shown to follow directly in the limit of high conductivity. Heterogeneous media are treated through implementation of surface boundary conditions and no special extrapolations or interpolations at dielectric material boundaries are required. Results are presented for one-dimensional model problems on both uniform and nonuniform grids, and the FDTD algorithm is chosen as a convenient reference algorithm for comparison. The results demonstrate that the explicit LBS is a dissipation-free, second-order accurate algorithm which uses a smaller stencil than the FDTD algorithm, yet it has approximately one-third the phase velocity error. The LBS is also more accurate on nonuniform grids.

  9. Evaluation of a vibration source detection scheme

    SciTech Connect

    Jendrzejczyk, J.A.; Wambsganss, M.W.; Smith, R.K.

    1992-04-01

    When the Advanced Photon Source (APS) facility is commissioned, there will be many potential sources of local ground motion excitation (near-field sources). Some of these may be of sufficient amplitude and at a specific frequency so as to be detrimental to the stability of the storage ring beamline. A sampling of possible sources is as follows: 2500-hp chillers in the utility building; six cooling-tower fans that are powered by 75-hp electric motors; various water circulation pumps; power supplies, controllers, and transformers; and air-handling units and associated fans. To detect equipment that causes excessive ground excitation at a site as large as the APS, it will be necessary to have a validated source detection scheme. When performing low-amplitude vibration testing in and around Building 335 of Argonne National Laboratory (ANL), we observed a cyclic 8-Hz vibration. The cyclic nature of the signal is apparent in Fig. 1, which represents data measured on the floor at the main level of Building 335 on March 31, 1992. A simple vibration source location scheme, based on triangulation, was evaluated as a means to locate the source of the 8-Hz vibration and is the subject of this technical note. 1 ref.

  10. Lightweight SIP/SDP compression scheme (LSSCS)

    NASA Astrophysics Data System (ADS)

    Wu, Jian J.; Demetrescu, Cristian

    2001-10-01

    In UMTS new IP based services with tight delay constraints will be deployed over the W-CDMA air interface such as IP multimedia and interactive services. To integrate the wireline and wireless IP services, 3GPP standard forum adopted the Session Initiation Protocol (SIP) as the call control protocol for the UMTS Release 5, which will implement next generation, all IP networks for real-time QoS services. In the current form the SIP protocol is not suitable for wireless transmission due to its large message size which will need either a big radio pipe for transmission or it will take far much longer to transmit than the current GSM Call Control (CC) message sequence. In this paper we present a novel compression algorithm called Lightweight SIP/SDP Compression Scheme (LSSCS), which acts at the SIP application layer and therefore removes the information redundancy before it is sent to the network and transport layer. A binary octet-aligned header is added to the compressed SIP/SDP message before sending it to the network layer. The receiver uses this binary header as well as the pre-cached information to regenerate the original SIP/SDP message. The key features of the LSSCS compression scheme are presented in this paper along with implementation examples. It is shown that this compression algorithm makes SIP transmission efficient over the radio interface without losing the SIP generality and flexibility.

  11. Multi-resolution analysis for ENO schemes

    NASA Technical Reports Server (NTRS)

    Harten, Ami

    1993-01-01

    Given a function u(x) which is represented by its cell-averages in cells which are formed by some unstructured grid, we show how to decompose the function into various scales of variation. This is done by considering a set of nested grids in which the given grid is the finest, and identifying in each locality the coarsest grid in the set from which u(x) can be recovered to a prescribed accuracy. We apply this multi-resolution analysis to Essentially Non-oscillatory Schemes (ENO) schemes in order to reduce the number of numerical flux computations which is needed in order to advance the solution by one time-step. This is accomplished by decomposing the numerical solution at the beginning of each time-step into levels of resolution, and performing the computation in each locality at the appropriate coarser grid. We present an efficient algorithm for implementing this program in the one-dimensional case; this algorithm can be extended to the multi-dimensional case with cartesian grids.

  12. Privacy protection schemes for fingerprint recognition systems

    NASA Astrophysics Data System (ADS)

    Marasco, Emanuela; Cukic, Bojan

    2015-05-01

    The deployment of fingerprint recognition systems has always raised concerns related to personal privacy. A fingerprint is permanently associated with an individual and, generally, it cannot be reset if compromised in one application. Given that fingerprints are not a secret, potential misuses besides personal recognition represent privacy threats and may lead to public distrust. Privacy mechanisms control access to personal information and limit the likelihood of intrusions. In this paper, image- and feature-level schemes for privacy protection in fingerprint recognition systems are reviewed. Storing only key features of a biometric signature can reduce the likelihood of biometric data being used for unintended purposes. In biometric cryptosystems and biometric-based key release, the biometric component verifies the identity of the user, while the cryptographic key protects the communication channel. Transformation-based approaches only a transformed version of the original biometric signature is stored. Different applications can use different transforms. Matching is performed in the transformed domain which enable the preservation of low error rates. Since such templates do not reveal information about individuals, they are referred to as cancelable templates. A compromised template can be re-issued using a different transform. At image-level, de-identification schemes can remove identifiers disclosed for objectives unrelated to the original purpose, while permitting other authorized uses of personal information. Fingerprint images can be de-identified by, for example, mixing fingerprints or removing gender signature. In both cases, degradation of matching performance is minimized.

  13. A closure scheme for chemical master equations.

    PubMed

    Smadbeck, Patrick; Kaznessis, Yiannis N

    2013-08-27

    Probability reigns in biology, with random molecular events dictating the fate of individual organisms, and propelling populations of species through evolution. In principle, the master probability equation provides the most complete model of probabilistic behavior in biomolecular networks. In practice, master equations describing complex reaction networks have remained unsolved for over 70 years. This practical challenge is a reason why master equations, for all their potential, have not inspired biological discovery. Herein, we present a closure scheme that solves the master probability equation of networks of chemical or biochemical reactions. We cast the master equation in terms of ordinary differential equations that describe the time evolution of probability distribution moments. We postulate that a finite number of moments capture all of the necessary information, and compute the probability distribution and higher-order moments by maximizing the information entropy of the system. An accurate order closure is selected, and the dynamic evolution of molecular populations is simulated. Comparison with kinetic Monte Carlo simulations, which merely sample the probability distribution, demonstrates this closure scheme is accurate for several small reaction networks. The importance of this result notwithstanding, a most striking finding is that the steady state of stochastic reaction networks can now be readily computed in a single-step calculation, without the need to simulate the evolution of the probability distribution in time.

  14. A closure scheme for chemical master equations

    PubMed Central

    Smadbeck, Patrick; Kaznessis, Yiannis N.

    2013-01-01

    Probability reigns in biology, with random molecular events dictating the fate of individual organisms, and propelling populations of species through evolution. In principle, the master probability equation provides the most complete model of probabilistic behavior in biomolecular networks. In practice, master equations describing complex reaction networks have remained unsolved for over 70 years. This practical challenge is a reason why master equations, for all their potential, have not inspired biological discovery. Herein, we present a closure scheme that solves the master probability equation of networks of chemical or biochemical reactions. We cast the master equation in terms of ordinary differential equations that describe the time evolution of probability distribution moments. We postulate that a finite number of moments capture all of the necessary information, and compute the probability distribution and higher-order moments by maximizing the information entropy of the system. An accurate order closure is selected, and the dynamic evolution of molecular populations is simulated. Comparison with kinetic Monte Carlo simulations, which merely sample the probability distribution, demonstrates this closure scheme is accurate for several small reaction networks. The importance of this result notwithstanding, a most striking finding is that the steady state of stochastic reaction networks can now be readily computed in a single-step calculation, without the need to simulate the evolution of the probability distribution in time. PMID:23940327

  15. The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenyl acid dyes on TiO2.

    PubMed

    Manzhos, Sergei; Segawa, Hiroshi; Yamashita, Koichi

    2012-02-07

    We perform a comparative theoretical analysis of adsorption of dyes NK1 (2E,4E-2-cyano-5-(4-dimethylaminophenyl)penta-2,4-dienoic acid) and NK7 (2E,4E-2-cyano-5-(4-diphenylaminophenyl)penta-2,4-dienoic acid) on clean and water-covered anatase (101) surfaces of TiO(2). Ligand substitution away from the anchoring group changes the energy level matching between the dye's LUMO and the oxide's conduction band. Monodentate binding and bidentate binding configurations of the dyes to TiO(2) are found to have similar adsorption energies even though the injection from the bidentate mode is found to dominate. Water has a strong effect on adsorption, inducing deprotonation and affecting strongly and differently between the dyes the energy level matching, leading to a shut-off of the injection from NK7 of bidentate adsorption configuration. Ab initio molecular dynamics simulations show a strong effect of nuclear motion on energy levels, specifically, increasing the driving force for injection in the monodentate regime.

  16. Quantum group signature scheme based on controlled quantum teleportation

    NASA Astrophysics Data System (ADS)

    Chen, F. L.; Han, Z. F.

    2016-11-01

    Group signature scheme is a method of allowing a member of a group to sign a message anonymously on behalf of the group. The group administrator is in charge of adding group members and has the ability to reveal the original signer in the event of disputes. Based on controlled quantum teleportation with three-particle entangled W states, we propose a new quantum group signature scheme with designated receiver. Security analysis proves that the proposed scheme possesses the characteristics of group signature and resists the usual attacks. Compared with previous proposed schemes, this scheme follows security definition of group signature fully and meets its basic requirements.

  17. Implicit Space-Time Conservation Element and Solution Element Schemes

    NASA Technical Reports Server (NTRS)

    Chang, Sin-Chung; Himansu, Ananda; Wang, Xiao-Yen

    1999-01-01

    Artificial numerical dissipation is in important issue in large Reynolds number computations. In such computations, the artificial dissipation inherent in traditional numerical schemes can overwhelm the physical dissipation and yield inaccurate results on meshes of practical size. In the present work, the space-time conservation element and solution element method is used to construct new and accurate implicit numerical schemes such that artificial numerical dissipation will not overwhelm physical dissipation. Specifically, these schemes have the property that numerical dissipation vanishes when the physical viscosity goes to zero. These new schemes therefore accurately model the physical dissipation even when it is extremely small. The new schemes presented are two highly accurate implicit solvers for a convection-diffusion equation. The two schemes become identical in the pure convection case, and in the pure diffusion case. The implicit schemes are applicable over the whole Reynolds number range, from purely diffusive equations to convection-dominated equations with very small viscosity. The stability and consistency of the schemes are analysed, and some numerical results are presented. It is shown that, in the inviscid case, the new schemes become explicit and their amplification factors are identical to those of the Leapfrog scheme. On the other hand, in the pure diffusion case, their principal amplification factor becomes the amplification factor of the Crank-Nicolson scheme.

  18. Spatial dimming scheme for optical OFDM based visible light communication.

    PubMed

    Yang, Yang; Zeng, Zhimin; Cheng, Julian; Guo, Caili

    2016-12-26

    A new dimming control scheme termed spatial dimming orthogonal frequency division multiplexing (SD-OFDM) is proposed for multiple-input and multiple output OFDM based visible light communication. The basic idea of SD-OFDM is that the illumination can be represented by the number of glared light emitting diodes (LEDs) in an LED lamp. As the biasing level of LEDs does not adjust to represent the required illumination level, the proposed scheme can significantly mitigate the clipping noise compared to analogue dimming schemes. Furthermore, unlike digital dimming schemes that control illumination levels by setting different duty cycles of pulse width modulation, the proposed scheme is always in the "on-state" for varied illumination levels. Both analytical and simulation results indicate that the proposed scheme is an efficient and feasible dimmable scheme.

  19. Quantum scheme for secret sharing based on local distinguishability

    NASA Astrophysics Data System (ADS)

    Rahaman, Ramij; Parker, Matthew G.

    2015-02-01

    In this paper, we analyze the (im)possibility of the exact distinguishability of orthogonal multipartite entangled states under restricted local operation and classical communication. Based on this local distinguishability analysis, we propose a quantum secret sharing scheme (which we call LOCC-QSS). Our LOCC-QSS scheme is quite general and cost efficient compared to other schemes. In our scheme, no joint quantum operation is needed to reconstruct the secret. We also present an interesting (2 ,n ) -threshold LOCC-QSS scheme, where any two cooperating players, one from each of two disjoint groups of players, can always reconstruct the secret. This LOCC-QSS scheme is quite uncommon, as most (k ,n ) -threshold quantum secret sharing schemes have the restriction k ≥⌈n/2 ⌉ .

  20. Improved Timing Scheme for Spaceborne Precipitation Radar

    NASA Technical Reports Server (NTRS)

    Berkun, Andrew; Fischman, Mark

    2004-01-01

    An improved timing scheme has been conceived for operation of a scanning satellite-borne rain-measuring radar system. The scheme allows a real-time-generated solution, which is required for auto targeting. The current timing scheme used in radar satellites involves pre-computing a solution that allows the instrument to catch all transmitted pulses without transmitting and receiving at the same time. Satellite altitude requires many pulses in flight at any time, and the timing solution to prevent transmit and receive operations from colliding is usually found iteratively. The proposed satellite has a large number of scanning beams each with a different range to target and few pulses per beam. Furthermore, the satellite will be self-targeting, so the selection of which beams are used will change from sweep to sweep. The proposed timing solution guarantees no echo collisions, can be generated using simple FPGA-based hardware in real time, and can be mathematically shown to deliver the maximum number of pulses per second, given the timing constraints. The timing solution is computed every sweep, and consists of three phases: (1) a build-up phase, (2) a feedback phase, and (3) a build-down phase. Before the build-up phase can begin, the beams to be transmitted are sorted in numerical order. The numerical order of the beams is also the order from shortest range to longest range. Sorting the list guarantees no pulse collisions. The build-up phase begins by transmitting the first pulse from the first beam on the list. Transmission of this pulse starts a delay counter, which stores the beam number and the time delay to the beginning of the receive window for that beam. The timing generator waits just long enough to complete the transmit pulse plus one receive window, then sends out the second pulse. The second pulse starts a second delay counter, which stores its beam number and time delay. This process continues until an output from the first timer indicates there is less

  1. An efficient compression scheme for bitmap indices

    SciTech Connect

    Wu, Kesheng; Otoo, Ekow J.; Shoshani, Arie

    2004-04-13

    When using an out-of-core indexing method to answer a query, it is generally assumed that the I/O cost dominates the overall query response time. Because of this, most research on indexing methods concentrate on reducing the sizes of indices. For bitmap indices, compression has been used for this purpose. However, in most cases, operations on these compressed bitmaps, mostly bitwise logical operations such as AND, OR, and NOT, spend more time in CPU than in I/O. To speedup these operations, a number of specialized bitmap compression schemes have been developed; the best known of which is the byte-aligned bitmap code (BBC). They are usually faster in performing logical operations than the general purpose compression schemes, but, the time spent in CPU still dominates the total query response time. To reduce the query response time, we designed a CPU-friendly scheme named the word-aligned hybrid (WAH) code. In this paper, we prove that the sizes of WAH compressed bitmap indices are about two words per row for large range of attributes. This size is smaller than typical sizes of commonly used indices, such as a B-tree. Therefore, WAH compressed indices are not only appropriate for low cardinality attributes but also for high cardinality attributes.In the worst case, the time to operate on compressed bitmaps is proportional to the total size of the bitmaps involved. The total size of the bitmaps required to answer a query on one attribute is proportional to the number of hits. These indicate that WAH compressed bitmap indices are optimal. To verify their effectiveness, we generated bitmap indices for four different datasets and measured the response time of many range queries. Tests confirm that sizes of compressed bitmap indices are indeed smaller than B-tree indices, and query processing with WAH compressed indices is much faster than with BBC compressed indices, projection indices and B-tree indices. In addition, we also verified that the average query response time

  2. Replacing the bucket scheme of ECHAM6 with a five soil layer hydrology scheme

    NASA Astrophysics Data System (ADS)

    Hagemann, Stefan

    2010-05-01

    In climate research, the so-called bucket model has been widely spread where the soil water is represented by a single soil moisture reservoir, such as it is still the case in the current operational climate models of the Max Planck Institute for Meteorology (MPI-M), ECHAM6 and REMO. But in the transition of these climate models to comprehensive Earth system models, this single soil moisture layer is no longer sufficient. Here, biosphere processes must be coupled to the hydrological processes using bio-geochemical models. But these models usually need a vertical discrimination of the soil water storage. This was raised as a key issue for bio-geochemical model requirements at the MPI for Biogeochemistry and the MPI for Chemistry within the ENIGMA (Earth System Network of Integrated Modelling and Assessment) network. In addition, the higher vertical discrimination is also needed for the implementation of permafrost related processes, especially soil moisture melting and freezing, which is currently in preparation. Therefore, one objective is to achieve an improved representation of hydrological processes in the MPI-M Earth system models, especially of those that play an important role in the coupling to bio-geochemical processes. To this end, a five soil layer hydrology scheme has been implemented into the JSBACH scheme (the land surface component of ECHAM6) that is consistent with the five temperature layers already included in the ECHAM physics used in JSBACH and REMO. The new scheme will be presented, as well as results from validation simulations conducted with AMIP2 SST forcing at T31 and T63 resolution. The analysis of results will focus on differences between the simulations with and without (i.e. using the bucket scheme) the five soil layer hydrology scheme. It will be investigated why specific differences occur, and areas will be highlighted where the regional climate seems to be sensitive to the soil hydrology.

  3. The Dynamics of Some Iterative Implicit Schemes

    NASA Technical Reports Server (NTRS)

    Yee, H. C.; Sweby, P. K.

    1994-01-01

    The global asymptotic nonlinear behavior of some standard iterative procedures in solving nonlinear systems of algebraic equations arising from four implicit linear multistep methods (LMMs) in discretizing 2 x 2 systems of first-order autonomous nonlinear ordinary differential equations is analyzed using the theory of dynamical systems. With the aid of parallel Connection Machines (CM-2 and CM-5), the associated bifurcation diagrams as a function of the time step, and the complex behavior of the associated 'numerical basins of attraction' of these iterative implicit schemes are revealed and compared. Studies showed that all of the four implicit LMMs exhibit a drastic distortion and segmentation but less shrinkage of the basin of attraction of the true solution than standard explicit methods. The numerical basins of attraction of a noniterative implicit procedure mimic more closely the basins of attraction of the differential equations than the iterative implicit procedures for the four implicit LMMs.

  4. Efficient Conservative Reformulation Schemes for Lithium Intercalation

    SciTech Connect

    Urisanga, PC; Rife, D; De, S; Subramanian, VR

    2015-02-18

    Porous electrode theory coupled with transport and reaction mechanisms is a widely used technique to model Li-ion batteries employing an appropriate discretization or approximation for solid phase diffusion with electrode particles. One of the major difficulties in simulating Li-ion battery models is the need to account for solid phase diffusion in a second radial dimension r, which increases the computation time/cost to a great extent. Various methods that reduce the computational cost have been introduced to treat this phenomenon, but most of them do not guarantee mass conservation. The aim of this paper is to introduce an inherently mass conserving yet computationally efficient method for solid phase diffusion based on Lobatto III A quadrature. This paper also presents coupling of the new solid phase reformulation scheme with a macro-homogeneous porous electrode theory based pseudo 20 model for Li-ion battery. (C) The Author(s) 2015. Published by ECS. All rights reserved.

  5. Overlay caching scheme for overlay networks

    NASA Astrophysics Data System (ADS)

    Tran, Minh; Tavanapong, Wallapak

    2003-01-01

    Recent years have seen a tremendous growth of interests in streaming continuous media such as video over the Internet. This would create an enormous increase in the demand on various server and networking resources. To minimize service delays and to reduce loads placed on these resources, we propose an Overlay Caching Scheme (OCS) for overlay networks. OCS utilizes virtual cache structures to coordinate distributed overlay caching nodes along the delivery path between the server and the clients. OCS establishes and adapts these structures dynamically according to clients' locations and request patterns. Compared with existing video caching techniques, OCS offers better performances in terms of average service delays, server load, and network load in most cases in our study.

  6. The upgraded scheme of Hefei Light Source

    SciTech Connect

    Li Weimin; Xu Hongliang; Wang Lin; Feng Guangyao; Zhang Shancai; Hao Hao

    2010-06-23

    To enhance the performance of Hefei Light Source, which was designed and constructed two decades ago, an upgrade project would be carried out in the near future. The detail upgrade scheme was described in this paper. Firstly, the magnet lattice of storage ring should be reconstructed with 4 DBA cells, whose advantages are lower beam emittance and more straight section available for insertion devices. Secondly, the beam diagnostics, main power supply, transverse and longitudinal multi-bunch feedback, beam control and manipulation system would be upgrade to improve the beam orbit stability. Finally, the injection system of storage ring and injector, which is composed of electron linac and beam transfer line, would be updated in order to assure smooth beam accumulation process under new low emittance lattice. With above improvement, it is hopeful to increase the brilliance of Hefei Light Source by two orders approximately. After three-year upgrade project, the performance of HLS would meet the demands of advanced SR users.

  7. Multi-resolution analysis for ENO schemes

    NASA Technical Reports Server (NTRS)

    Harten, Ami

    1991-01-01

    Given an function, u(x), which is represented by its cell-averages in cells which are formed by some unstructured grid, we show how to decompose the function into various scales of variation. This is done by considering a set of nested grids in which the given grid is the finest, and identifying in each locality the coarsest grid in the set from which u(x) can be recovered to a prescribed accuracy. This multi-resolution analysis was applied to essentially non-oscillatory (ENO) schemes in order to advance the solution by one time-step. This is accomplished by decomposing the numerical solution at the beginning of each time-step into levels of resolution, and performing the computation in each locality at the appropriate coarser grid. An efficient algorithm for implementing this program in the 1-D case is presented; this algorithm can be extended to the multi-dimensional case with Cartesian grids.

  8. New scheme for braiding Majorana fermions

    PubMed Central

    Wu, Long-Hua; Liang, Qi-Feng; Hu, Xiao

    2014-01-01

    Non-Abelian statistics can be achieved by exchanging two vortices in topological superconductors with each grabbing a Majorana fermion (MF) as zero-energy quasi-particle at the cores. However, in experiments it is difficult to manipulate vortices. In the present work, we propose a way to braid MFs without moving vortices. The only operation required in the present scheme is to turn on and off local gate voltages, which liberates a MF from its original host vortex and transports it along the prepared track. We solve the time-dependent Bogoliubov–de Gennes equation numerically, and confirm that the MFs are protected provided the switching of gate voltages for exchanging MFs are adiabatic, which takes only several nano seconds given reasonable material parameters. By monitoring the time evolution of MF wave-functions, we show that non-Abelian statistics is achieved. PMID:27877725

  9. A Scheme for Targeting Optical SETI Observations

    NASA Astrophysics Data System (ADS)

    Shostak, Seth

    2004-06-01

    In optical SETI (OSETI) experiments, it is generally assumed that signals will be deliberate, narrowly targeted beacons sent by extraterrestrial societies to large numbers of candidate star systems. If this is so, then it may be unrealistic to expect a high duty cycle for the received signal. Ergo, an advantage accrues to any OSETI scheme that realistically suggests where and when to search. In this paper, we elaborate a proposal (Castellano, Doyle, &McIntosh 2000) for selecting regions of sky for intensive optical SETI monitoring based on characteristics of our solar system that would be visible at great distance. This can enormously lessen the amount of sky that needs to be searched. In addition, this is an attractive approach for the transmitting society because it both increases the chances of reception and provides a large reduction in energy required. With good astrometric information, the transmitter need be no more powerful than an automobile tail light.

  10. On Convergence of High Order Shock Capturing Difference Schemes

    NASA Astrophysics Data System (ADS)

    Ostapenko, V.

    2010-11-01

    A convergence of high order shock capturing difference schemes is analyzed. Notions of weak finite difference approximations which conserve a sense on discontinuous solutions are introduced. Necessary and sufficient conditions of these approximations are obtained. It is shown that among the explicit two-layer in time conservative difference schemes there are no schemes which can have high order of weak approximation. A compact scheme of the same third order of classical and weak approximations is constructed. There is demonstrated an advantage of this scheme in comparison to TVD scheme at shock-capturing computations. A difference approximation of ɛ Rankine-Hugoniot (RH) conditions is investigated. It is shown that TVD type schemes (in contrast to non-TVD schemes, whose numerical fluxes are smooth enough) can approximate ɛ RH-conditions at most with the first order. Given examples show that non-TVD schemes (in contrast to TVD schemes) can have the second order of integral convergence through the smearing shocks and as a result can conserve a higher accuracy in the post shock regions.

  11. An improved anonymous authentication scheme for telecare medical information systems.

    PubMed

    Wen, Fengtong; Guo, Dianli

    2014-05-01

    Telecare medical information system (TMIS) constructs an efficient and convenient connection between patients and the medical server. The patients can enjoy medical services through public networks, and hence the protection of patients' privacy is very significant. Very recently, Wu et al. identified Jiang et al.'s authentication scheme had some security drawbacks and proposed an enhanced authentication scheme for TMIS. However, we analyze Wu et al.'s scheme and show that their scheme suffers from server spoofing attack, off-line password guessing attack, impersonation attack. Moreover, Wu et al.'s scheme fails to preserve the claimed patient anonymity and its password change phase is unfriendly and inefficient. Thereby, we present a novel anonymous authentication scheme for telecare medical information systems to eliminate the aforementioned faults. Besides, We demonstrate the completeness of the proposed scheme through the BAN logic. Furthermore, the security of our proposed scheme is proven through Bellare and Rogaways model. Compared with the related existing schemes, our scheme is more secure.

  12. Quantum Attack-Resistent Certificateless Multi-Receiver Signcryption Scheme

    PubMed Central

    Li, Huixian; Chen, Xubao; Pang, Liaojun; Shi, Weisong

    2013-01-01

    The existing certificateless signcryption schemes were designed mainly based on the traditional public key cryptography, in which the security relies on the hard problems, such as factor decomposition and discrete logarithm. However, these problems will be easily solved by the quantum computing. So the existing certificateless signcryption schemes are vulnerable to the quantum attack. Multivariate public key cryptography (MPKC), which can resist the quantum attack, is one of the alternative solutions to guarantee the security of communications in the post-quantum age. Motivated by these concerns, we proposed a new construction of the certificateless multi-receiver signcryption scheme (CLMSC) based on MPKC. The new scheme inherits the security of MPKC, which can withstand the quantum attack. Multivariate quadratic polynomial operations, which have lower computation complexity than bilinear pairing operations, are employed in signcrypting a message for a certain number of receivers in our scheme. Security analysis shows that our scheme is a secure MPKC-based scheme. We proved its security under the hardness of the Multivariate Quadratic (MQ) problem and its unforgeability under the Isomorphism of Polynomials (IP) assumption in the random oracle model. The analysis results show that our scheme also has the security properties of non-repudiation, perfect forward secrecy, perfect backward secrecy and public verifiability. Compared with the existing schemes in terms of computation complexity and ciphertext length, our scheme is more efficient, which makes it suitable for terminals with low computation capacity like smart cards. PMID:23967037

  13. Quantum attack-resistent certificateless multi-receiver signcryption scheme.

    PubMed

    Li, Huixian; Chen, Xubao; Pang, Liaojun; Shi, Weisong

    2013-01-01

    The existing certificateless signcryption schemes were designed mainly based on the traditional public key cryptography, in which the security relies on the hard problems, such as factor decomposition and discrete logarithm. However, these problems will be easily solved by the quantum computing. So the existing certificateless signcryption schemes are vulnerable to the quantum attack. Multivariate public key cryptography (MPKC), which can resist the quantum attack, is one of the alternative solutions to guarantee the security of communications in the post-quantum age. Motivated by these concerns, we proposed a new construction of the certificateless multi-receiver signcryption scheme (CLMSC) based on MPKC. The new scheme inherits the security of MPKC, which can withstand the quantum attack. Multivariate quadratic polynomial operations, which have lower computation complexity than bilinear pairing operations, are employed in signcrypting a message for a certain number of receivers in our scheme. Security analysis shows that our scheme is a secure MPKC-based scheme. We proved its security under the hardness of the Multivariate Quadratic (MQ) problem and its unforgeability under the Isomorphism of Polynomials (IP) assumption in the random oracle model. The analysis results show that our scheme also has the security properties of non-repudiation, perfect forward secrecy, perfect backward secrecy and public verifiability. Compared with the existing schemes in terms of computation complexity and ciphertext length, our scheme is more efficient, which makes it suitable for terminals with low computation capacity like smart cards.

  14. Efficient and Anonymous Authentication Scheme for Wireless Body Area Networks.

    PubMed

    Wu, Libing; Zhang, Yubo; Li, Li; Shen, Jian

    2016-06-01

    As a significant part of the Internet of Things (IoT), Wireless Body Area Network (WBAN) has attract much attention in this years. In WBANs, sensors placed in or around the human body collect the sensitive data of the body and transmit it through an open wireless channel in which the messages may be intercepted, modified, etc. Recently, Wang et al. presented a new anonymous authentication scheme for WBANs and claimed that their scheme can solve the security problems in the previous schemes. Unfortunately, we demonstrate that their scheme cannot withstand impersonation attack. Either an adversary or a malicious legal client could impersonate another legal client to the application provider. In this paper, we give the detailed weakness analysis of Wang et al.'s scheme at first. Then we present a novel anonymous authentication scheme for WBANs and prove that it's secure under a random oracle model. At last, we demonstrate that our presented anonymous authentication scheme for WBANs is more suitable for practical application than Wang et al.'s scheme due to better security and performance. Compared with Wang et al.'s scheme, the computation cost of our scheme in WBANs has reduced by about 31.58%.

  15. From network reliability to the Ising model: A parallel scheme for estimating the joint density of states.

    PubMed

    Ren, Yihui; Eubank, Stephen; Nath, Madhurima

    2016-10-01

    Network reliability is the probability that a dynamical system composed of discrete elements interacting on a network will be found in a configuration that satisfies a particular property. We introduce a reliability property, Ising feasibility, for which the network reliability is the Ising model's partition function. As shown by Moore and Shannon, the network reliability can be separated into two factors: structural, solely determined by the network topology, and dynamical, determined by the underlying dynamics. In this case, the structural factor is known as the joint density of states. Using methods developed to approximate the structural factor for other reliability properties, we simulate the joint density of states, yielding an approximation for the partition function. Based on a detailed examination of why naïve Monte Carlo sampling gives a poor approximation, we introduce a parallel scheme for estimating the joint density of states using a Markov-chain Monte Carlo method with a spin-exchange random walk. This parallel scheme makes simulating the Ising model in the presence of an external field practical on small computer clusters for networks with arbitrary topology with ∼10^{6} energy levels and more than 10^{308} microstates.

  16. From network reliability to the Ising model: A parallel scheme for estimating the joint density of states

    NASA Astrophysics Data System (ADS)

    Ren, Yihui; Eubank, Stephen; Nath, Madhurima

    2016-10-01

    Network reliability is the probability that a dynamical system composed of discrete elements interacting on a network will be found in a configuration that satisfies a particular property. We introduce a reliability property, Ising feasibility, for which the network reliability is the Ising model's partition function. As shown by Moore and Shannon, the network reliability can be separated into two factors: structural, solely determined by the network topology, and dynamical, determined by the underlying dynamics. In this case, the structural factor is known as the joint density of states. Using methods developed to approximate the structural factor for other reliability properties, we simulate the joint density of states, yielding an approximation for the partition function. Based on a detailed examination of why naïve Monte Carlo sampling gives a poor approximation, we introduce a parallel scheme for estimating the joint density of states using a Markov-chain Monte Carlo method with a spin-exchange random walk. This parallel scheme makes simulating the Ising model in the presence of an external field practical on small computer clusters for networks with arbitrary topology with ˜106 energy levels and more than 10308 microstates.

  17. An Efficient Remote Authentication Scheme for Wireless Body Area Network.

    PubMed

    Omala, Anyembe Andrew; Kibiwott, Kittur P; Li, Fagen

    2017-02-01

    Wireless body area network (WBAN) provide a mechanism of transmitting a persons physiological data to application providers e.g. hospital. Given the limited range of connectivity associated with WBAN, an intermediate portable device e.g. smartphone, placed within WBAN's connectivity, forwards the data to a remote server. This data, if not protected from an unauthorized access and modification may be lead to poor diagnosis. In order to ensure security and privacy between WBAN and a server at the application provider, several authentication schemes have been proposed. Recently, Wang and Zhang proposed an authentication scheme for WBAN using bilinear pairing. However, in their scheme, an application provider could easily impersonate a client. In order to overcome this weakness, we propose an efficient remote authentication scheme for WBAN. In terms of performance, our scheme can not only provide a malicious insider security, but also reduce running time of WBAN (client) by 51 % as compared to Wang and Zhang scheme.

  18. A novel quantum group signature scheme without using entangled states

    NASA Astrophysics Data System (ADS)

    Xu, Guang-Bao; Zhang, Ke-Jia

    2015-07-01

    In this paper, we propose a novel quantum group signature scheme. It can make the signer sign a message on behalf of the group without the help of group manager (the arbitrator), which is different from the previous schemes. In addition, a signature can be verified again when its signer disavows she has ever generated it. We analyze the validity and the security of the proposed signature scheme. Moreover, we discuss the advantages and the disadvantages of the new scheme and the existing ones. The results show that our scheme satisfies all the characteristics of a group signature and has more advantages than the previous ones. Like its classic counterpart, our scheme can be used in many application scenarios, such as e-government and e-business.

  19. A generalized well management scheme for reservoir simulation

    SciTech Connect

    Fang, W.Y.; Lo, K.K.

    1995-12-31

    A new generalized well management scheme has been formulated to maximize oil production under multiple facility constraints. The scheme integrates reserve performance, wellbore hydraulics, surface facility constraints and lift-gas allocation o maximize oil production. It predicts well performance based on up-to-date hydraulics and reservoir conditions. The scheme has been implemented in a black oil simulator by using Separable programming and Simplex algorithm. This production optimization scheme has been applied to two full-field models. The oil production of these two full-field models is limited by water, gas and liquid haling limits at both field- and flow station-levels. The gas production is limited by injectivity as well as gas handling limits. For a 12-year production forecast on Field A, the new scheme increased oil production by 3 to 9%. For a 12-year production forecast on field B, the new scheme increased oil production by 7 to 9%.

  20. Call Admission Control Scheme Based on Statistical Information

    NASA Astrophysics Data System (ADS)

    Fujiwara, Takayuki; Oki, Eiji; Shiomoto, Kohei

    A call admission control (CAC) scheme based on statistical information is proposed, called the statistical CAC scheme. A conventional scheme needs to manage session information for each link to update the residual bandwidth of a network in real time. This scheme has a scalability problem in terms of network size. The statistical CAC rejects session setup requests in accordance to a pre-computed ratio, called the rejection ratio. The rejection ratio is computed by using statistical information about the bandwidth requested for each link so that the congestion probability is less than an upper bound specified by a network operator. The statistical CAC is more scalable in terms of network size than the conventional scheme because it does not need to keep accommodated session state information. Numerical results show that the statistical CAC, even without exact session state information, only slightly degrades network utilization compared with the conventional scheme.

  1. Robust anonymous authentication scheme for telecare medical information systems.

    PubMed

    Xie, Qi; Zhang, Jun; Dong, Na

    2013-04-01

    Patient can obtain sorts of health-care delivery services via Telecare Medical Information Systems (TMIS). Authentication, security, patient's privacy protection and data confidentiality are important for patient or doctor accessing to Electronic Medical Records (EMR). In 2012, Chen et al. showed that Khan et al.'s dynamic ID-based authentication scheme has some weaknesses and proposed an improved scheme, and they claimed that their scheme is more suitable for TMIS. However, we show that Chen et al.'s scheme also has some weaknesses. In particular, Chen et al.'s scheme does not provide user's privacy protection and perfect forward secrecy, is vulnerable to off-line password guessing attack and impersonation attack once user's smart card is compromised. Further, we propose a secure anonymity authentication scheme to overcome their weaknesses even an adversary can know all information stored in smart card.

  2. An improved authentication scheme for telecare medicine information systems.

    PubMed

    Wei, Jianghong; Hu, Xuexian; Liu, Wenfen

    2012-12-01

    The telecare medicine information system enables or supports health-care delivery services. In order to safeguard patients' privacy, such as telephone number, medical record number, health information, etc., a secure authentication scheme will thus be in demand. Recently, Wu et al. proposed a smart card based password authentication scheme for the telecare medicine information system. Later, He et al. pointed out that Wu et al.'s scheme could not resist impersonation attacks and insider attacks, and then presented a new scheme. In this paper, we show that both of them fail to achieve two-factor authentication as smart card based password authentication schemes should achieve. We also propose an improved authentication scheme for the telecare medicine information system, and demonstrate that the improved one satisfies the security requirements of two-factor authentication and is also efficient.

  3. Efficient Unrestricted Identity-Based Aggregate Signature Scheme

    PubMed Central

    Yuan, Yumin; Zhan, Qian; Huang, Hua

    2014-01-01

    An aggregate signature scheme allows anyone to compress multiple individual signatures from various users into a single compact signature. The main objective of such a scheme is to reduce the costs on storage, communication and computation. However, among existing aggregate signature schemes in the identity-based setting, some of them fail to achieve constant-length aggregate signature or require a large amount of pairing operations which grows linearly with the number of signers, while others have some limitations on the aggregated signatures. The main challenge in building efficient aggregate signature scheme is to compress signatures into a compact, constant-length signature without any restriction. To address the above drawbacks, by using the bilinear pairings, we propose an efficient unrestricted identity-based aggregate signature. Our scheme achieves both full aggregation and constant pairing computation. We prove that our scheme has existential unforgeability under the computational Diffie-Hellman assumption. PMID:25329777

  4. Efficient unrestricted identity-based aggregate signature scheme.

    PubMed

    Yuan, Yumin; Zhan, Qian; Huang, Hua

    2014-01-01

    An aggregate signature scheme allows anyone to compress multiple individual signatures from various users into a single compact signature. The main objective of such a scheme is to reduce the costs on storage, communication and computation. However, among existing aggregate signature schemes in the identity-based setting, some of them fail to achieve constant-length aggregate signature or require a large amount of pairing operations which grows linearly with the number of signers, while others have some limitations on the aggregated signatures. The main challenge in building efficient aggregate signature scheme is to compress signatures into a compact, constant-length signature without any restriction. To address the above drawbacks, by using the bilinear pairings, we propose an efficient unrestricted identity-based aggregate signature. Our scheme achieves both full aggregation and constant pairing computation. We prove that our scheme has existential unforgeability under the computational Diffie-Hellman assumption.

  5. Copyright protection scheme based on chaos and secret sharing techniques

    NASA Astrophysics Data System (ADS)

    Lou, Der-Chyuan; Shieh, Jieh-Ming; Tso, Hao-Kuan

    2005-11-01

    A copyright protection scheme based on chaos and secret sharing techniques is proposed. Instead of modifying the original image to embed a watermark in it, the proposed scheme extracts a feature from the image first. Then, the extracted feature and the watermark are scrambled by a chaos technique. Finally, the secret sharing technique is used to construct a shadow image. The watermark can be retrieved by performing an XOR operation between the shadow images. The proposed scheme has the following advantages. Firstly, the watermark retrieval does not need the original image. Secondly, the scheme does not need to modify the original image for embedding the watermark. Thirdly, compared with several schemes, the scheme is secure and robust in resisting various attacks.

  6. Multilevel programmable logic array schemes for microprogrammed automata

    SciTech Connect

    Barkalov, A.A.

    1995-03-01

    Programmable logic arrays (PLAs) provide an efficient tool for implementation of logic schemes of microprogrammed automata (MPA). The number of PLAs in the MPA logic scheme can be minimized by increasing the number of levels. In this paper, we analyze the structures of multilevel schemes of Mealy automata, propose a number of new structures, consider the corresponding correctness conditions, and examine some problems that must be solved in order to satisfy these conditions.

  7. Scheme for atomic-state teleportation between two bad cavities

    SciTech Connect

    Zheng Shibiao; Guo Guangcan

    2006-03-15

    A scheme is presented for the long-distance teleportation of an unknown atomic state between two separated cavities. Our scheme works in the regime where the atom-cavity coupling strength is smaller than the cavity decay rate. Thus the requirement on the quality factor of the cavities is greatly relaxed. Furthermore, the fidelity of our scheme is not affected by the detection inefficiency and atomic decay. These advantages are important in view of experiments.

  8. An Improved Chaotic Masking Scheme via System-Alternating

    NASA Astrophysics Data System (ADS)

    Wang, Xing-Yuan; Xu, Bing; Ma, Yutian

    2013-10-01

    Aiming at the drawbacks of the chaotic masking scheme, this paper optimizes this conventional scheme by using improved state observer method and system-alternating method, proposes a new secure communication scheme which can improve these drawbacks of chaotic method: (1) Restriction that the power of useful signal must be smaller than that of chaotic signal. (2) Low security. In addition, the model of this whole communication system is constructed under the system simulation environment of Simulink.

  9. Convenient total variation diminishing conditions for nonlinear difference schemes

    NASA Technical Reports Server (NTRS)

    Tadmor, Eitan

    1986-01-01

    Convenient conditions for nonlinear difference schemes to be total-variation diminishing (TVD) are reviewed. It is shown that such schemes share the TVD property, provided their numerical fluxes meet a certain positivity condition at extrema values but can be arbitrary otherwise. The conditions are invariant under different incremental representations of the nonlinear schemes, and thus provide a simplified generalization of the TVD conditions due to Harten and others.

  10. New RSA-Based (Selectively) Convertible Undeniable Signature Schemes

    NASA Astrophysics Data System (ADS)

    Phong, Le Trieu; Kurosawa, Kaoru; Ogata, Wakaha

    In this paper, we design and analyze some new and practical (selectively) convertible undeniable signature (SCUS) schemes in both random oracle and standard model, which enjoy several merits over existing schemes in the literature. In particular, we design the first practical RSA-based SCUS schemes secure in the standard model. On the path, we also introduce two moduli RSA assumptions, including the strong twin RSA assumption, which is the RSA symmetry of the strong twin Diffie-Hellman assumption (Eurocrypt'08).

  11. A comparison of SPH schemes for the compressible Euler equations

    NASA Astrophysics Data System (ADS)

    Puri, Kunal; Ramachandran, Prabhu

    2014-01-01

    We review the current state-of-the-art Smoothed Particle Hydrodynamics (SPH) schemes for the compressible Euler equations. We identify three prototypical schemes and apply them to a suite of test problems in one and two dimensions. The schemes are in order, standard SPH with an adaptive density kernel estimation (ADKE) technique introduced Sigalotti et al. (2008) [44], the variational SPH formulation of Price (2012) [33] (referred herein as the MPM scheme) and the Godunov type SPH (GSPH) scheme of Inutsuka (2002) [12]. The tests investigate the accuracy of the inviscid discretizations, shock capturing ability and the particle settling behavior. The schemes are found to produce nearly identical results for the 1D shock tube problems with the MPM and GSPH schemes being the most robust. The ADKE scheme requires parameter values which must be tuned to the problem at hand. We propose an addition of an artificial heating term to the GSPH scheme to eliminate unphysical spikes in the thermal energy at the contact discontinuity. The resulting modification is simple and can be readily incorporated in existing codes. In two dimensions, the differences between the schemes is more evident with the quality of results determined by the particle distribution. In particular, the ADKE scheme shows signs of particle clumping and irregular motion for the 2D strong shock and Sedov point explosion tests. The noise in particle data is linked with the particle distribution which remains regular for the Hamiltonian formulations (MPM and GSPH) and becomes irregular for the ADKE scheme. In the interest of reproducibility, we make available our implementation of the algorithms and test problems discussed in this work.

  12. Analysis of Plasma Communication Schemes for Hypersonic Vehicles: Final Report

    DTIC Science & Technology

    2009-02-01

    the ReComm scheme for communications through the plasma sheath surrounding a hypersonic vehicle during re-entry. We demonstrate that the time...physical processes of the ReComm scheme for communications through the plasma sheath surrounding a hypersonic vehicle during re-entry. The ReComm scheme...relation is derived to estimate the plasma heating in the sheath due to plasma waves excited by the antenna. Contents I. Introduction 4 II. Electron

  13. Direct comparative study on the energy level alignments in unoccupied/occupied states of organic semiconductor/electrode interface by constructing in-situ photoemission spectroscopy and Ar gas cluster ion beam sputtering integrated analysis system

    SciTech Connect

    Yun, Dong-Jin Chung, JaeGwan; Kim, Yongsu; Park, Sung-Hoon; Kim, Seong-Heon; Heo, Sung

    2014-10-21

    Through the installation of electron gun and photon detector, an in-situ photoemission and damage-free sputtering integrated analysis system is completely constructed. Therefore, this system enables to accurately characterize the energy level alignments including unoccupied/occupied molecular orbital (LUMO/HOMO) levels at interface region of organic semiconductor/electrode according to depth position. Based on Ultraviolet Photoemission Spectroscopy (UPS), Inverse Photoemission Spectroscopy (IPES), and reflective electron energy loss spectroscopy, the occupied/unoccupied state of in-situ deposited Tris[4-(carbazol-9-yl)phenyl]amine (TCTA) organic semiconductors on Au (E{sub LUMO}: 2.51 eV and E{sub HOMO}: 1.35 eV) and Ti (E{sub LUMO}: 2.19 eV and E{sub HOMO}: 1.69 eV) electrodes are investigated, and the variation of energy level alignments according to work function of electrode (Au: 4.81 eV and Ti: 4.19 eV) is clearly verified. Subsequently, under the same analysis condition, the unoccupied/occupied states at bulk region of TCTA/Au structures are characterized using different Ar gas cluster ion beam (Ar GCIB) and Ar ion sputtering processes, respectively. While the Ar ion sputtering process critically distorts both occupied and unoccupied states in UPS/IPES spectra, the Ar GCIB sputtering process does not give rise to damage on them. Therefore, we clearly confirm that the in-situ photoemission spectroscopy in combination with Ar GCIB sputtering allows of investigating accurate energy level alignments at bulk/interface region as well as surface region of organic semiconductor/electrode structure.

  14. JOURNAL SCOPE GUIDELINES: Paper classification scheme

    NASA Astrophysics Data System (ADS)

    2005-06-01

    This scheme is used to clarify the journal's scope and enable authors and readers to more easily locate the appropriate section for their work. For each of the sections listed in the scope statement we suggest some more detailed subject areas which help define that subject area. These lists are by no means exhaustive and are intended only as a guide to the type of papers we envisage appearing in each section. We acknowledge that no classification scheme can be perfect and that there are some papers which might be placed in more than one section. We are happy to provide further advice on paper classification to authors upon request (please email jphysa@iop.org). 1. Statistical physics numerical and computational methods statistical mechanics, phase transitions and critical phenomena quantum condensed matter theory Bose-Einstein condensation strongly correlated electron systems exactly solvable models in statistical mechanics lattice models, random walks and combinatorics field-theoretical models in statistical mechanics disordered systems, spin glasses and neural networks nonequilibrium systems network theory 2. Chaotic and complex systems nonlinear dynamics and classical chaos fractals and multifractals quantum chaos classical and quantum transport cellular automata granular systems and self-organization pattern formation biophysical models 3. Mathematical physics combinatorics algebraic structures and number theory matrix theory classical and quantum groups, symmetry and representation theory Lie algebras, special functions and orthogonal polynomials ordinary and partial differential equations difference and functional equations integrable systems soliton theory functional analysis and operator theory inverse problems geometry, differential geometry and topology numerical approximation and analysis geometric integration computational methods 4. Quantum mechanics and quantum information theory coherent states eigenvalue problems supersymmetric quantum mechanics

  15. Studies of Inviscid Flux Schemes for Acoustics and Turbulence Problems

    NASA Technical Reports Server (NTRS)

    Morris, Chris

    2013-01-01

    Five different central difference schemes, based on a conservative differencing form of the Kennedy and Gruber skew-symmetric scheme, were compared with six different upwind schemes based on primitive variable reconstruction and the Roe flux. These eleven schemes were tested on a one-dimensional acoustic standing wave problem, the Taylor-Green vortex problem and a turbulent channel flow problem. The central schemes were generally very accurate and stable, provided the grid stretching rate was kept below 10%. As near-DNS grid resolutions, the results were comparable to reference DNS calculations. At coarser grid resolutions, the need for an LES SGS model became apparent. There was a noticeable improvement moving from CD-2 to CD-4, and higher-order schemes appear to yield clear benefits on coarser grids. The UB-7 and CU-5 upwind schemes also performed very well at near-DNS grid resolutions. The UB-5 upwind scheme does not do as well, but does appear to be suitable for well-resolved DNS. The UF-2 and UB-3 upwind schemes, which have significant dissipation over a wide spectral range, appear to be poorly suited for DNS or LES.

  16. A chaos secure communication scheme based on multiplication modulation

    NASA Astrophysics Data System (ADS)

    Fallahi, Kia; Leung, Henry

    2010-02-01

    A secure spread spectrum communication scheme using multiplication modulation is proposed. The proposed system multiplies the message by chaotic signal. The scheme does not need to know the initial condition of the chaotic signals and the receiver is based on an extended Kalman filter (EKF). This signal encryption scheme lends itself to cheap implementation and can therefore be used effectively for ensuring security and privacy in commercial consumer electronics products. To illustrate the effectiveness of the proposed scheme, a numerical example based on Genesio-Tesi system and also Chen dynamical system is presented and the results are compared.

  17. Quantum fully homomorphic encryption scheme based on universal quantum circuit

    NASA Astrophysics Data System (ADS)

    Liang, Min

    2015-08-01

    Fully homomorphic encryption enables arbitrary computation on encrypted data without decrypting the data. Here it is studied in the context of quantum information processing. Based on universal quantum circuit, we present a quantum fully homomorphic encryption (QFHE) scheme, which permits arbitrary quantum transformation on any encrypted data. The QFHE scheme is proved to be perfectly secure. In the scheme, the decryption key is different from the encryption key; however, the encryption key cannot be revealed. Moreover, the evaluation algorithm of the scheme is independent of the encryption key, so it is suitable for delegated quantum computing between two parties.

  18. Deducing trapdoor primitives in public key encryption schemes

    NASA Astrophysics Data System (ADS)

    Pandey, Chandra

    2005-03-01

    Semantic security of public key encryption schemes is often interchangeable with the art of building trapdoors. In the frame of reference of Random Oracle methodology, the "Key Privacy" and "Anonymity" has often been discussed. However to a certain degree the security of most public key encryption schemes is required to be analyzed with formal proofs using one-way functions. This paper evaluates the design of El Gamal and RSA based schemes and attempts to parallelize the trapdoor primitives used in the computation of the cipher text, thereby magnifying the decryption error δp in the above schemes.

  19. Quantum messages with signatures forgeable in arbitrated quantum signature schemes

    NASA Astrophysics Data System (ADS)

    Kim, Taewan; Choi, Jeong Woon; Jho, Nam-Su; Lee, Soojoon

    2015-02-01

    Even though a method to perfectly sign quantum messages has not been known, the arbitrated quantum signature scheme has been considered as one of the good candidates. However, its forgery problem has been an obstacle to the scheme becoming a successful method. In this paper, we consider one situation, which is slightly different from the forgery problem, that we use to check whether at least one quantum message with signature can be forged in a given scheme, although all the messages cannot be forged. If there are only a finite number of forgeable quantum messages in the scheme, then the scheme can be secured against the forgery attack by not sending forgeable quantum messages, and so our situation does not directly imply that we check whether the scheme is secure against the attack. However, if users run a given scheme without any consideration of forgeable quantum messages, then a sender might transmit such forgeable messages to a receiver and in such a case an attacker can forge the messages if the attacker knows them. Thus it is important and necessary to look into forgeable quantum messages. We show here that there always exists such a forgeable quantum message-signature pair for every known scheme with quantum encryption and rotation, and numerically show that there are no forgeable quantum message-signature pairs that exist in an arbitrated quantum signature scheme.

  20. A cancellable and fuzzy fingerprint scheme for mobile computing security

    NASA Astrophysics Data System (ADS)

    Yang, Wencheng; Xi, Kai; Li, Cai

    2012-09-01

    Fingerprint recognition provides an effective user authentication solution for mobile computing systems. However, as a fingerprint template protection scheme, fingerprint fuzzy vault is subject to cross-matching attacks, since the same finger might be registered for various applications. In this paper, we propose a fingerprint-based biometric security scheme named the cancellable and fuzzy fingerprint scheme, which combines a cancellable non-linear transformation with the client/server version of fuzzy vault, to address the cross-matching attack in a mobile computing system. Experimental results demonstrate that our scheme can provide reliable and secure protection to the mobile computing system while achieving an acceptable matching performance.