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Sample records for configuration interaction study

  1. High pressure studies of configuration interaction and crystal field effects in Sm2+

    International Nuclear Information System (INIS)

    Shen, Y.; Bray, K.L.

    1998-01-01

    Full text: Divalent rare earth ions are interesting luminescence centres because of the low energy of the excited 4f n-1 5d 1 configuration relative to the 4f n ground configuration. The low energy difference between these two configurations leads to two principle effects which distinguish the luminescence properties of divalent rare earth ions from those of trivalent rare earth ions. First, a significant amount of 5d state mixing into the electronic states of the 4f n configuration occurs and second, the thermal activation barrier to 4f n → 4f n-1 5d 1 crossing is greatly reduced. The first effect introduces opposite parity character into the emitting levels of divalent rare earth ions and acts to shorten lifetimes and increase f-f luminescence intensity, while the second effect acts to enhance thermal quenching of 4f n excited electronic states closest in energy to the 4f n-1 5d 1 configuration. The interaction between the 4f n and 4f n-1 5d 1 configurations and crystal field properties are typically studied by considering the luminescence properties of divalent rare earth ions in a series of host crystals. We are currently developing a new approach, based on high pressure luminescence spectroscopy, for understanding con-figuration interaction and crystal field properties of divalent rare earth ions. The strategy of our approach is to use high pressure as a tool of structural perturbation. By applying hydrostatic pressure to solids, we have an opportunity to continuously vary the nearest neighbour coordination environment of divalent rare earth dopants. Our general goal is to correlate pressure-induced changes in local structure with pressure-induced changes in luminescence properties in an attempt to better understand structure-property-composition relations in solid state luminescent materials. In this paper we present recent results on Sm 2+ in a series of MFCl (M = Sr, Ba, Ca) host lattices. Luminescence spectra and decay properties as a function of

  2. Electronic spectra of DyF studied by four-component relativistic configuration interaction methods

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp [School of International Liberal Studies, Chukyo University, 101-2 Yagoto-Honmachi, Showa-ku, Nagoya 466-8666 (Japan); Tatewaki, Hiroshi [Institute of Advanced Studies in Artificial Intelligence, Chukyo University, Toyota 470-0393 (Japan); Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501 (Japan)

    2015-03-07

    The electronic states of the DyF molecule below 3.0 eV are studied using 4-component relativistic CI methods. Spinors generated by the average-of-configuration Hartree-Fock method with the Dirac-Coulomb Hamiltonian were used in CI calculations by the KRCI (Kramers-restricted configuration interaction) program. The CI reference space was generated by distributing 11 electrons among the 11 Kramers pairs composed mainly of Dy [4f], [6s], [6p] atomic spinors, and double excitations are allowed from this space to the virtual molecular spinors. The CI calculations indicate that the ground state has the dominant configuration (4f{sup 9})(6s{sup 2})(Ω = 7.5). Above this ground state, 4 low-lying excited states (Ω = 8.5, 7.5, 7.5, 7.5) are found with dominant configurations (4f{sup 10})(6s). These results are consistent with the experimental studies of McCarthy et al. Above these 5 states, 2 states were observed at T{sub 0} = 2.39 eV, 2.52 eV by McCarthy et al. and were named as [19.3]8.5 and [20.3]8.5. McCarthy et al. proposed that both states have dominant configurations (4f{sup 9})(6s)(6p), but these configurations are not consistent with the large R{sub e}’s (∼3.9 a.u.) estimated from the observed rotational constants. The present CI calculations provide near-degenerate states of (4f{sup 10})(6p{sub 3/2,1/2}), (4f{sup 10})(6p{sub 3/2,3/2}), and (4f{sup 9})(6s)(6p{sub 3/2,1/2}) at around 3 eV. The former two states have larger R{sub e} (3.88 a.u.) than the third, so that it is reasonable to assign (4f{sup 10})(6p{sub 3/2,1/2}) to [19.3]8.5 and (4f{sup 10})(6p{sub 3/2,3/2}) to [20.3]8.5.

  3. Kramers Pairs in configuration interaction

    DEFF Research Database (Denmark)

    Avery, John Scales; Avery, James Emil

    2003-01-01

    The theory of symmetry-preserving Kramers pair creation operators is reviewed and formulas for applying these operators to configuration interaction calculations are derived. A new and more general type of symmetry-preserving pair creation operator is proposed and shown to commute with the total ...

  4. On the performance of atomic natural orbital basis sets: A full configuration interaction study

    International Nuclear Information System (INIS)

    Illas, F.; Ricart, J.M.; Rubio, J.; Bagus, P.S.

    1990-01-01

    The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets

  5. Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe

    International Nuclear Information System (INIS)

    Marino, M.M.; Ermler, W.C.; Kern, C.W.; Bondybey, V.E.

    1992-01-01

    Ab initio spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2p valence states, the Li 3s, 3p, 3d, and 4s Rydberg states, as well as three low-lying states of the molecular cation

  6. Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.

    Science.gov (United States)

    Sims, James S

    2017-12-28

    In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.

  7. Industrial requirements for interactive product configurators

    DEFF Research Database (Denmark)

    Queva, Matthieu Stéphane Benoit; Probst, Christian W.; Vikkelsøe, Per

    2009-01-01

    The demand for highly customized products at low cost is driving the industry towards Mass Customization. Interactive product configurators play an essential role in this new trend, and must be able to support more and more complex features. The purpose of this paper is, firstly, to identify...... requirements for modern interactive configurators. Existing modeling and solving technologies for configuration are then reviewed and their limitations discussed. Finally, a proposition for a future product configuration system is described....

  8. The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations

    International Nuclear Information System (INIS)

    Palmer, Michael H.; Ridley, Trevor; Hoffmann, Søren Vrønning; Jones, Nykola C.; Coreno, Marcello; Simone, Monica de; Grazioli, Cesare; Biczysko, Malgorzata; Baiardi, Alberto

    2015-01-01

    New valence electron photoelectron spectra of iodobenzene obtained using synchrotron radiation have been recorded. Ionization energies (IEs) determined using multi-configuration SCF calculation (MCSCF) procedures confirmed the adiabatic IE order as: X 2 B 1 studies. The calculated Franck-Condon vibrational spectral envelopes, including hot band contributions, for the first four ionic states reproduce the observed peak positions and intensities with reasonable accuracy. In order to simulate the observed spectra, different bandwidths are required for different states. The increase in the required bandwidths for the A 2 A 2 and B 2 B 2 states is attributed to internal conversion to lower-lying states. The presence of relatively high intensity sequence bands leads to asymmetry of each of the X 2 B 1 state bands

  9. Theoretical studies on CH+ ion molecule using configuration interaction method and its spectroscopic properties

    International Nuclear Information System (INIS)

    Machado, F.B.C.

    1985-01-01

    The use of the configuration (CI) method for the calculation of very accurate potential energy curves and dipole moment functions, and then their use in the comprehension of spectroscopic properties of diatomic molecules is presented. The spectroscopic properties of CH + and CD + such as: vibrational levels, spectroscopic constants, averaged dipole moments for all vibrational levels, radiative transition probabilities for emission and absorption, and radiative lifetimes are verificated. (M.J.C.) [pt

  10. Interactive Cost Configuration Over Decision Diagrams

    DEFF Research Database (Denmark)

    Andersen, Henrik Reif; Hadzic, Tarik; Pisinger, David

    2010-01-01

    interaction online. In particular,binary decision diagrams (BDDs) have been successfully used as a compilation target for product and service configuration. In this paper we discuss how to extend BDD-based configuration to scenarios involving cost functions which express user preferences. We first show...... that an efficient, robust and easy to implement extension is possible if the cost function is additive, and feasible solutions are represented using multi-valued decision diagrams (MDDs). We also discuss the effect on MDD size if the cost function is non-additive or if it is encoded explicitly into MDD. We...... then discuss interactive configuration in the presence of multiple cost functions. We prove that even in its simplest form, multiple-cost configuration is NP-hard in the input MDD. However, for solving two-cost configuration we develop a pseudo-polynomial scheme and a fully polynomial approximation scheme...

  11. The Relationship Between Spatial Configuration and Social Interaction in High-Rise Flats: A Case Study On The Jatinegara Barat in Jakarta.

    Directory of Open Access Journals (Sweden)

    Ridwana Rifan

    2018-01-01

    The results of this study indicate that: (1 the relationship of spatial configuration to social interaction level in Jatinegara Barat flats can be positive or negative. (2 Positive relationships are found on the1st and 2ndfloor areas. High configuration values with high interaction levels are found in shared spaces on the 1st and 2nd floors with characteristics such as open space, large space, and availability of interaction supporting elements, while low configuration values with low interaction levels are found in more confined spaces such as private spaces and narrow corridors. (3 Negative relationships are found in the corridor and shared space in front of the elevator on each typical floors. Shared space in front of the elevator that has high spatial configuration value with large area show a low level of social interaction. While corridor with lower configuration value with the narrow area but have supporting elements such as chairs, mats, and shops have a higher level of social interaction. (4 This study shows that in the case of the relationship between spatial configuration and social interaction, availability of interaction supporting elements has greater influence rather than any other spatial factors.

  12. New Advancements in the Study of the Uniform Electron Gas with Full Configuration Interaction Quantum Monte Carlo

    Science.gov (United States)

    Ruggeri, Michele; Luo, Hongjun; Alavi, Ali

    Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.

  13. Co-Configuration in Interaction Work

    DEFF Research Database (Denmark)

    Fischer, Louise Harder; Pries-Heje, Lene

    2015-01-01

    How to increase knowledge workers productivity is still a puzzle. While knowledge work has become increasingly virtual, collaborative and interactive, we still witness challenges in the area of productivity. We challenge the widespread perception of the causal relationship between high autonomy...... and high productivity in knowledge work and the fact that configuration and standardization for improving productivity is logical impossible. With a hermeneutical approach we describe and interpret “what is going on” in two different context of interaction knowledge work. Findings suggests that knowledge...... workers often feel caught in counter-productive practices with technology, due to the autonomous use of Interaction-IT and the challenge of configuring work. We witness different behaviors related to “the autonomy paradox” and we see something interesting happening, when introducing Interaction IT. While...

  14. Pushing configuration-interaction to the limit

    DEFF Research Database (Denmark)

    Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe

    2017-01-01

    A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large configuration interaction (CI) vectors and generate a sufficient...

  15. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

    Energy Technology Data Exchange (ETDEWEB)

    Arulmozhiraja, Sundaram, E-mail: raja@cat.hokudai.ac.jp; Coote, Michelle L. [ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry, The Australian National University, Canberra, 2601 ACT (Australia); Hasegawa, Jun-ya [Institute for Catalysis, Hokkaido University, Kita 21, Nishi 10, Kita-Ku, Sapporo 001-0021 (Japan)

    2015-11-28

    Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning’s cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n–π{sup ∗} state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π{sup ∗} and n-π{sup ∗} states leads to major change in the magnitude and direction of the dipole moment of the upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition when compared to that of the zero-point level of the S{sub 1} state. The present study, however, shows that all the four lowest lying excited states, {sup 1}L{sub b} π-π{sup ∗}, {sup 1}L{sub a} π-π{sup ∗}, n-π{sup ∗}, and π-σ{sup ∗}, cross each other in one way or another, and hence, significant state mixing between them is likely. The upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S{sub 1} excited vibrational level. This multistate mixing, and especially the involvement of π-σ{sup ∗} state in mixing, could also provide a route for hydrogen atom detachment reactions. The electronic spectra of benzimidazole, a closely related system, were also investigated in the present study.

  16. Configuration studies of LHD plasmas

    International Nuclear Information System (INIS)

    Okamoto, M.

    1997-01-01

    Configuration studies are performed on the plasmas of The Large Helical Device (LHD), the construction of which is almost completed at the National Institute for Fusion Science. The LHD has flexibility as an experimental device and can have various configurations by changing the poloidal magnetic fields, the pitch of the helical coils (pitch parameter), and the ratio of currents flowing in the two helical coils. Characteristics of the plasma are investigated for the standard configuration, the change in the pitch parameter, and the helical axis configuration

  17. Configuration studies of LHD plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Okamoto, Masao

    1997-03-01

    Configuration studies are performed on the plasmas of The Large Helical Device (LHD), the construction of which is almost completed at the National Institute for Fusion Science. The LHD has flexibility as an experimental device and can have various configurations by changing the poloidal magnetic fields, the pitch of the helical coils (pitch parameter), and the ratio of currents flowing in the two helical coils. Characteristics of the plasma are investigated for the standard configuration, the change in the pitch parameter, and the helical axis configuration. (author)

  18. Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

    International Nuclear Information System (INIS)

    Wang Jie-Min; Liu Qiang

    2013-01-01

    The potential energy curves (PECs) of four electronic states (X 1 Σ g + , e 3 Δ u , a 3 Σ u − , and d 3 Π g ) of an As 2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (T e , R e , ω e , ω e x e , ω e y e , α e , β e , γ e , and B e ) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d 3 Π g electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate. (atomic and molecular physics)

  19. Improving the Performance of Interactive Configuration with Regular String Constraints

    DEFF Research Database (Denmark)

    Hansen, Esben Rune; Tiedemann, Peter

    2008-01-01

    A generalization of the problem of interactive configuration has previously been presented in [1]. This generalization utilized decomposition to extend the standard finite domain interactive configuration framework to deal with unbounded string variables and provided features such as prefix auto...

  20. Configuration interaction wave functions: A seniority number approach

    International Nuclear Information System (INIS)

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

    2014-01-01

    This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure

  1. Configuration interaction wave functions: A seniority number approach

    Energy Technology Data Exchange (ETDEWEB)

    Alcoba, Diego R. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Torre, Alicia; Lain, Luis, E-mail: qfplapel@lg.ehu.es [Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao (Spain); Massaccesi, Gustavo E. [Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Oña, Ofelia B. [Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata (Argentina)

    2014-06-21

    This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.

  2. Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.

    Science.gov (United States)

    Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael

    2015-06-28

    The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future.

  3. Ab initio configuration interaction study on the energetics and electronic structure of the 1-52Σ+ and 1-32Π states of CS+

    International Nuclear Information System (INIS)

    Honjou, Nobumitsu

    2006-01-01

    The energetics and electronic structure of the 1-5 2 Σ + and 1-3 2 Π states of CS + at and around the equilibrium internuclear distance R e for the CS X 1 Σ + state are studied by carrying out ab initio configuration interaction (CI) calculations. The spectroscopic constants of T e , ω e , and R e for the 1-4 2 Σ + , 1 2 Π, and 3 2 Π states are evaluated from the CI potential energy curves (PECs). The avoided crossing between the 2-3 2 Σ + PECs causes the 3 2 Σ + minimum and explains the observed high intensities for the photoionization from the CS X 1 Σ + state to both the 2-3 2 Σ + states. The avoided crossing between the 3-4 2 Σ + PECs produces the 3 2 Σ + maximum and 4 2 Σ + well minimum. The avoided crossing between the 2-3 2 Π PECs results in the 3 2 Π minimum and a small minimum spacing (0.14 eV) between the PECs

  4. Study of High Lift Configurations

    Science.gov (United States)

    Edward, Jack R.; Hassan, Hassan A.

    2000-01-01

    This project focus on the implementation of the Warren-Hassan transition / turbulence model (Journal of Aircraft, Vol. 35, No. 5) into the NASA code CFL3D and its testing for multi-element airfoils in landing configuration at different angles of attack. The Warren-Hassan transition model solves an evolution equation for a kinetic energy characteristic of non-turbulent fluctuations. This is combined with an empirical estimate of the frequency of the most amplified first-mode disturbance to yield an expression for an eddy viscosity characteristic of non-turbulent fluctuations. This is combined with the k - zeta model for fully turbulent flow to yield a unified approach capable of predicting both transition onset and extent. Blending of the non-turbulent and turbulent components of the model is accomplished by an intermittency function based on the work of Dhawan and Narasimha (Journal of Fluid Mechanics, Vol. 3, No. 4).

  5. Intersystem-crossing and phosphorescence rates in fac-Ir{sup III}(ppy){sub 3}: A theoretical study involving multi-reference configuration interaction wavefunctions

    Energy Technology Data Exchange (ETDEWEB)

    Kleinschmidt, Martin; Marian, Christel M., E-mail: Christel.Marian@hhu.de [Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Wüllen, Christoph van [Fachbereich Chemie and Forschungszentrum OPTIMAS, Technical University of Kaiserslautern, Erwin-Schrödinger-Straße 52, 67663 Kaiserslautern (Germany)

    2015-03-07

    We have employed combined density functional theory and multi-reference configuration interaction methods including spin–orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy){sub 3}). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin–orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin–orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the time correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy){sub 3} is C{sub 3} symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy){sub 3}. For the S{sub 1}↝T{sub 1} non-radiative transition, we compute a rate constant of k{sub ISC} = 6.9 × 10{sup 12} s{sup −1} which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T{sub 1} state, the T{sub 1} → S{sub 0} transition densities are localized on one of the

  6. Watermelon configurations with wall interaction: exact and asymptotic results

    Energy Technology Data Exchange (ETDEWEB)

    Krattenthaler, C [Institut Camille Jordan, Universite Claude Bernard Lyon-I, 21, avenue Claude Bernard, F-69622 Villeurbanne Cedex (France)

    2006-06-15

    We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature.

  7. Watermelon configurations with wall interaction: exact and asymptotic results

    International Nuclear Information System (INIS)

    Krattenthaler, C

    2006-01-01

    We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature

  8. Watermelon configurations with wall interaction: exact and asymptotic results

    Science.gov (United States)

    Krattenthaler, C.

    2006-06-01

    We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature.

  9. The electronic states of 1,2,3-triazole studied by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy, and a comparison with ab initio configuration interaction methods

    DEFF Research Database (Denmark)

    Palmer, Michael H.; Hoffmann, Søren Vrønning; Jones, Nykola C.

    2011-01-01

    The Rydberg states in the vacuum ultraviolet photoabsorption spectrum of 1,2,3-triazole have been measured and analyzed with the aid of comparison to the UV valence photoelectron ionizations and the results of ab initio configuration interaction (CI) calculations. Calculated electronic ionization...... and excitation energies for singlet, triplet valence, and Rydberg states were obtained using multireference multiroot CI procedures with an aug-cc-pVTZ [5s3p3d1f] basis set and a set of Rydberg [4s3p3d3f] functions. Adiabatic excitation energies obtained for several electronic states using coupled...... are the excitations consistent with an f-series....

  10. Configuration interaction in LTE spectra of heavy elements

    International Nuclear Information System (INIS)

    Bar-Shalom, A.; Oreg, J.; Goldstein, W.

    1992-11-01

    We present a method for including the effects of configuration interaction (CI) between relativistic subconfigurations of an electron configuration in the calculation of emission and absorption spectra of plasmas in local thermodynamic equilibrium (LTE). Analytical expressions for the correction to the intensities, owing to Cl, of an unresolved transition array (UTA) and of a supertransition array (STA) are obtained when the correction is small compared to the spin-orbit splitting, bypassing the need to diagonalize energy matrices. These expressions serve as working formulas in the STA model and, in addition, reveal a priori the conditions under which CI effects are significant. Examples of the effect are presented

  11. The electronic states of 1,2,4-triazoles: A study of 1H- and1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations

    DEFF Research Database (Denmark)

    Palmer, Michael H.; Camp, Philip J.; Hoffmann, Søren Vrønning

    2012-01-01

    The first vacuum ultraviolet absorption spectrum of a 1,2,4-triazole has been obtained and analyzed in detail, with assistance from both an enhanced UV photoelectron spectroscopic study and ab initio multi-reference multi-root configuration interaction procedures. For both 1H- and 1-methyl-1,2...

  12. Configuration interaction calculations of positron binding to Be(3P )

    International Nuclear Information System (INIS)

    Bromley, M.W.J.; Mitroy, J.

    2006-01-01

    The configuration interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s 2 2s2p 3 P ) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree with respect to the Ps + Be + (2s) lowest dissociation channel. It is likely that positron binding to parent states with non-zero angular momentum is inhibited by centrifugal barriers

  13. Configuration mixing in the sdg interacting boson model

    International Nuclear Information System (INIS)

    Bouldjedri, A; Van Isacker, P; Zerguine, S

    2005-01-01

    A wavefunction analysis of the strong-coupling limits of the sdg interacting boson model is presented. The analysis is carried out for two-boson states and allows us to characterize the boson configuration mixing in the different limits. Based on these results and those of a shell-model analysis of the sdg IBM, qualitative conclusions are drawn about the range of applicability of each limit

  14. Configuration mixing in the sdg interacting boson model

    Energy Technology Data Exchange (ETDEWEB)

    Bouldjedri, A [Department of Physics, Faculty of Science, University of Batna, Avenue Boukhelouf M El Hadi, 05000 Batna (Algeria); Van Isacker, P [GANIL, BP 55027, F-14076 Caen cedex 5 (France); Zerguine, S [Department of Physics, Faculty of Science, University of Batna, Avenue Boukhelouf M El Hadi, 05000 Batna (Algeria)

    2005-11-01

    A wavefunction analysis of the strong-coupling limits of the sdg interacting boson model is presented. The analysis is carried out for two-boson states and allows us to characterize the boson configuration mixing in the different limits. Based on these results and those of a shell-model analysis of the sdg IBM, qualitative conclusions are drawn about the range of applicability of each limit.

  15. Effects of configuration interaction on photoabsorption spectra in the continuum

    International Nuclear Information System (INIS)

    Komninos, Yannis; Nicolaides, Cleanthes A.

    2004-01-01

    It is pointed out that the proper interpretation of a recently published experimental spectrum from the multilaser photoionization of Sr [Eichmann et al., Phys. Rev. Lett. 90, 233004 (2003)] must account for a radiative transition between two autoionizing states. The application of orthonormality selection rules and of configuration-interaction theory involving the continuous spectrum and the quasicontinuum of the upper part of Rydberg series explains quantitatively the appearance, the shape, and the variation of heights of the observed peaks of resonances

  16. Electric dipole moment of diatomic molecules by configuration interaction. IV.

    Science.gov (United States)

    Green, S.

    1972-01-01

    The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.

  17. Determination of orbitals for use in configuration interaction calculations

    International Nuclear Information System (INIS)

    Dunning, T.H. Jr.; Davidson, E.R.; Ruedenberg, K.; Hinze, J.

    1978-01-01

    For a full configuration interaction (CI) calculation the choice of orbitals is completely irrelevant, i.e., the calculated wavefunction is unaffected by an arbitrary unitary transformation of the orbitals; it depends only on the space spanned by the original basis set. For most chemical systems it is not possible to realistically carry out a full CI calculation, so that specification of the orbital set is important. Even for less-than-full CI calculations, it can be shown, however, that for certain types of calculations the wavefunction is unaffected by restricted transformations among the orbital set. For example, for CI calculations based on a single configuration plus a complete set of excitations of a given type (single, double, etc.), the calculated wavefunction is independent of transformations among the set of occupied orbitals and among the set of virtual orbitals. The wavefunction does, however, depend on transformations which mix the occupied and virtual orbitals

  18. Isotope shift and configuration interaction in U I

    International Nuclear Information System (INIS)

    King, W.H.

    1979-01-01

    Recent calculations by Rajnak and Fred (J. Opt. Soc. Am.; 67:1314 (1977)) show that the transitions studied by Gagne et al (J. Opt. Soc. Am.; 66:1415 (1976)) have upper levels of mixed configurations. The amount of mixing and the probability of mass shifts due to 5f electrons is discussed. (author)

  19. Nuclear deformation in the configuration-interaction shell model

    Science.gov (United States)

    Alhassid, Y.; Bertsch, G. F.; Gilbreth, C. N.; Mustonen, M. T.

    2018-02-01

    We review a method that we recently introduced to calculate the finite-temperature distribution of the axial quadrupole operator in the laboratory frame using the auxiliary-field Monte Carlo technique in the framework of the configuration-interaction shell model. We also discuss recent work to determine the probability distribution of the quadrupole shape tensor as a function of intrinsic deformation β,γ by expanding its logarithm in quadrupole invariants. We demonstrate our method for an isotope chain of samarium nuclei whose ground states describe a crossover from spherical to deformed shapes.

  20. Variational configuration interaction methods and comparison with perturbation theory

    International Nuclear Information System (INIS)

    Pople, J.A.; Seeger, R.; Krishnan, R.

    1977-01-01

    A configuration interaction (CI) procedure which includes all single and double substitutions from an unrestricted Hartree-Fock single determinant is described. This has the feature that Moller-Plesset perturbation results to second and third order are obtained in the first CI iterative cycle. The procedure also avoids the necessity of a full two-electron integral transformation. A simple expression for correcting the final CI energy for lack of size consistency is proposed. Finally, calculations on a series of small molecules are presented to compare these CI methods with perturbation theory

  1. Controlling the high frequency response of H{sub 2} by ultra-short tailored laser pulses: A time-dependent configuration interaction study

    Energy Technology Data Exchange (ETDEWEB)

    Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann, E-mail: klamroth@uni-potsdam.de [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam-Golm (Germany)

    2016-01-28

    We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H{sub 2} treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a “non-harmonic” response of H{sub 2} to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.

  2. Photoabsorption in sodium clusters: first principles configuration interaction calculations

    Science.gov (United States)

    Priya, Pradip Kumar; Rai, Deepak Kumar; Shukla, Alok

    2017-05-01

    We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Nan, n = 2 - 6), as well as closed-shell cation clusters (Nan+, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70728-3

  3. Studies of a flexible heliac configuration

    International Nuclear Information System (INIS)

    Hender, T.C.; Cantrell, J.L.; Harris, J.H.

    1987-07-01

    This paper documents a detailed study of the Flexible Heliac configuration. The remarkable flexibility of this device - which allows variation of the rotational transform, shear, and magnetic well depth over a relatively wide range - is described. Engineering considerations of error fields, finite cross-section conductors, and plasma coil clearances are also discussed

  4. Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

    International Nuclear Information System (INIS)

    Ehara, Masahiro; Piecuch, Piotr; Lutz, Jesse J.; Gour, Jeffrey R.

    2012-01-01

    Graphical abstract: Electronically excited states of CuCl 4 2- and CuBr 4 2- are determined using the scalar relativistic symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster calculations. The results are compared with experimental spectra. Highlights: ► Electronic spectra of CuCl 4 2- and CuBr 4 2- are examined by SAC-CI and EOMCC methods. ► Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ► An assignment of bands in the CuCl 4 2- and CuBr 4 2- absorption spectra is obtained. ► Relativistic effects affect excitation energies and ground-state geometries. ► The effect of relativity on the oscillator strengths is generally small. - Abstract: The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl 4 2- and CuBr 4 2- , respectively, are investigated by a variety of symmetry-adapted-cluster configuration-interaction (SAC-CI) and equation-of-motion coupled-cluster (EOMCC) methods. The valence excited states of the CuCl 4 2- and CuBr 4 2- species that correspond to transitions from doubly occupied molecular orbitals (MOs) to a singly occupied MO (SOMO), for which experimental spectra are available, are examined with the ionized (IP) variants of the SAC-CI and EOMCC methods. The higher-energy excited states of CuCl 4 2- and CuBr 4 2- that correspond to transitions from SOMO to unoccupied MOs, which have not been characterized experimentally, are determined using the electron-attached (EA) SAC-CI and EOMCC approaches. An emphasis is placed on the scalar relativistic SAC-CI and EOMCC calculations based on the spin-free part of the second-order Douglass–Kroll–Hess Hamiltonian (DKH2) and on a comparison of the results of the IP and EA SAC-CI and EOMCC calculations with up to 2-hole-1-particle (2h-1p) and 2-particle-1-hole (2p-1h) excitations, referred to as the IP-SAC-CI SD-R and IP-EOMCCSD(2h-1p) methods in the IP case and EA-SAC-CI SD-R and EA

  5. Configuration interaction calculations for the region of 76Ge

    Science.gov (United States)

    Brown, Alex

    2017-09-01

    I will present a short history of the configuration interaction Hamiltonians that have been developed for the (0f5 / 2 , 1p3 / 2 , 1p1 / 2 , 0g9 / 2) (jj 44) model space. This model space is appropriate for the region of nuclei bounded by the nickel isotopes for Z = 28 and the isotones with N = 50 . I will discuss results for the double-beta decay of 76Ge that lies in the jj 44 region. I will show results for the structure of nuclei around 76Ge for some selected data from gamma decay, Gamow-Teller beta decay, charge-exchange reactions, one-nucleon transfer reactions, and two-nucleon transfer reactions. This work was supported by NSF Grant PHY-1404442.

  6. Accelerating Full Configuration Interaction Calculations for Nuclear Structure

    International Nuclear Information System (INIS)

    Yang, Chao; Sternberg, Philip; Maris, Pieter; Ng, Esmond; Sosonkina, Masha; Le, Hung Viet; Vary, James; Yang, Chao

    2008-01-01

    One of the emerging computational approaches in nuclear physics is the full configuration interaction (FCI) method for solving the many-body nuclear Hamiltonian in a sufficiently large single-particle basis space to obtain exact answers - either directly or by extrapolation. The lowest eigenvalues and corresponding eigenvectors for very large, sparse and unstructured nuclear Hamiltonian matrices are obtained and used to evaluate additional experimental quantities. These matrices pose a significant challenge to the design and implementation of efficient and scalable algorithms for obtaining solutions on massively parallel computer systems. In this paper, we describe the computational strategies employed in a state-of-the-art FCI code MFDn (Many Fermion Dynamics - nuclear) as well as techniques we recently developed to enhance the computational efficiency of MFDn. We will demonstrate the current capability of MFDn and report the latest performance improvement we have achieved. We will also outline our future research directions

  7. Particle-two particle interaction in configuration space

    International Nuclear Information System (INIS)

    Kuzmichev, V.E.

    1982-07-01

    The problem if three indentical particles with zero-range two-particle interaction is considered. An explicit expression for the effective potential between one particle and the remaining two-particle system is obtained in the coordinate representation. It is shown that for arbitrary energies, at small and, for zero energy, at large distances rho between the one particle and centre of mass of the other two particles the diagonal matrix element of the effective potential is attractive and proportional to 1/rho 2 . This property of the effective potenial explains both the Thomas singularity and the Efimov effect. In the case of zero total energy of the system the general form of the solution of the three-particle integral equation is found in configuration space. (orig.)

  8. Configuration interaction in charge exchange spectra of tin and xenon

    Science.gov (United States)

    D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.

    2011-06-01

    Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.

  9. Experimental study of a RF plasma source with helicon configuration in the mix Ar/H_2. Application to the chemical etching of carbon materials surfaces in the framework of the plasma-wall interactions studies of ITER's divertor

    International Nuclear Information System (INIS)

    Bieber, T.

    2012-01-01

    The issue of the interaction wall-plasma is important in thermonuclear devices. The purpose of this work is to design a very low pressure atomic plasma source in order to study chemical etching of carbon surfaces in the same conditions as edge plasma in tokamaks. The experimental work has consisted in 2 stages: first, the characterisation of the new helicon configuration reactor developed for this research and secondly the atomic hydrogen source used for the chemical etching. The first chapter recalls what thermonuclear fusion is. The helicon configuration reactor as well as its diagnostics (optical emission spectroscopy, laser induced fluorescence - LIF, and Langmuir probe) are described in the second chapter. The third chapter deals with the different coupling modes (RF power and plasma) identified in pure argon plasmas and how they are obtained by setting experimental parameters such as injected RF power, magnetic fields or pressure. The fourth chapter is dedicated to the study of the difference in behavior between the electronic density and the relative density of metastable Ar"+ ions. The last chapter presents the results in terms of mass losses of the carbon material surfaces obtained with the atomic hydrogen source. (A.C.)

  10. Study on Resource Configuration on Cloud Manufacturing

    Directory of Open Access Journals (Sweden)

    Yanlong Cao

    2015-01-01

    Full Text Available The purpose of manufacturing is to realize the requirement of customer. In manufacturing process of cloud system, there exist a lot of resource services which have similar functional characteristics to realize the requirement. It makes the manufacturing process more diverse. To develop the quality and reduce cost, a resource configuration model on cloud-manufacturing platform is put forward in this paper. According to the generalized six-point location principle, a growth design from the requirement of customers to entities with geometric constraints is proposed. By the requirement growing up to product, a configuration process is used to match the entities with the instances which the resources in the database could supply. Different from most existing studies, this paper studies the tolerance design with multiple candidate resource suppliers on cloud manufacturing to make the market play a two-level game considering the benefit of customers and the profit of resources to give an optimal result. A numerical case study is used to illustrate the proposed model and configuration process. The performance and advantage of the proposed method are discussed at the end.

  11. Leadership Class Configuration Interaction Code - Status and Opportunities

    Science.gov (United States)

    Vary, James

    2011-10-01

    With support from SciDAC-UNEDF (www.unedf.org) nuclear theorists have developed and are continuously improving a Leadership Class Configuration Interaction Code (LCCI) for forefront nuclear structure calculations. The aim of this project is to make state-of-the-art nuclear structure tools available to the entire community of researchers including graduate students. The project includes codes such as NuShellX, MFDn and BIGSTICK that run a range of computers from laptops to leadership class supercomputers. Codes, scripts, test cases and documentation have been assembled, are under continuous development and are scheduled for release to the entire research community in November 2011. A covering script that accesses the appropriate code and supporting files is under development. In addition, a Data Base Management System (DBMS) that records key information from large production runs and archived results of those runs has been developed (http://nuclear.physics.iastate.edu/info/) and will be released. Following an outline of the project, the code structure, capabilities, the DBMS and current efforts, I will suggest a path forward that would benefit greatly from a significant partnership between researchers who use the codes, code developers and the National Nuclear Data efforts. This research is supported in part by DOE under grant DE-FG02-87ER40371 and grant DE-FC02-09ER41582 (SciDAC-UNEDF).

  12. Relativistic configuration interaction treatment of generalized oscillator strength for krypton

    International Nuclear Information System (INIS)

    Wang Huangchun; Qu Yizhi; Liu Chunhua

    2007-01-01

    A fully relativistic configuration interaction method is developed to investigate the transition energies and general oscillator strengths of the lower lying states of krypton, for both optically allowed and optically forbidden transitions. The calculated results are in agreement with the recent experimental measurements. The calculated transition energies for the 5s and 5s' transitions are 9.970 and 10.717 eV, which agree with the experimental data of 10.033 and 10.643 eV. The calculated oscillator strengths are 0.211 and 0.170, comparable with the experimental results 0.214(±0.012) and 0.194 (±0.012), respectively. The momentum transfer positions (K 2 in a.u.) of the minimum and maximum GOSs in the 4s 2 4p 6 →4s 2 4p 5 (5s + 5s') transitions are 1.105 and 2.225, comparable with the measurements results 1.24 and 2.97. (authors)

  13. A sparse matrix based full-configuration interaction algorithm

    International Nuclear Information System (INIS)

    Rolik, Zoltan; Szabados, Agnes; Surjan, Peter R.

    2008-01-01

    We present an algorithm related to the full-configuration interaction (FCI) method that makes complete use of the sparse nature of the coefficient vector representing the many-electron wave function in a determinantal basis. Main achievements of the presented sparse FCI (SFCI) algorithm are (i) development of an iteration procedure that avoids the storage of FCI size vectors; (ii) development of an efficient algorithm to evaluate the effect of the Hamiltonian when both the initial and the product vectors are sparse. As a result of point (i) large disk operations can be skipped which otherwise may be a bottleneck of the procedure. At point (ii) we progress by adopting the implementation of the linear transformation by Olsen et al. [J. Chem Phys. 89, 2185 (1988)] for the sparse case, getting the algorithm applicable to larger systems and faster at the same time. The error of a SFCI calculation depends only on the dropout thresholds for the sparse vectors, and can be tuned by controlling the amount of system memory passed to the procedure. The algorithm permits to perform FCI calculations on single node workstations for systems previously accessible only by supercomputers

  14. Relativistic Configuration Interaction Treatment of Generalized Oscillator Strength for Krypton

    Institute of Scientific and Technical Information of China (English)

    WANG Huang-Chun; QU Yi-Zhi; LIU Chun-Hua

    2007-01-01

    A fully relativistic configuration interaction method is developed to investigate the transition energies and general oscillator strengths of the lower lying states of krypton, for both optically allowed and optically forbidden transitions. The calculated results are in agreement with the recent experimental measurements. The calculated transition energies for the 5s and 5s' transitions are 9.970 and 10.717eV, which agree with the experimental data of 10.033 and 10.643 eV. The calculated oscillator strengths are 0.211 and 0.170, comparable with the experimental results 0.214(±0.012) and 0.194 (±0.012), respectively. The momentum transfer positions ( K2 in a.u.) of the minimum and maximum GOSs in the 4s24p6 → 4s24p5 (5s + 5s') transitions are 1.105 and 2.225, comparable with the measurements results 1.24 and 2.97 [Phys. Rev. A 67 (2003) 062708].

  15. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

    Science.gov (United States)

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

    2010-02-28

    Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

  16. Configuration study of large wind parks

    Energy Technology Data Exchange (ETDEWEB)

    Lundberg, Stefan

    2003-07-01

    In this thesis, layouts of various large-scale wind parks, using both AC as well as DC, are investigated. Loss modelling of the wind park components as well as calculations of the energy capture of the turbines using various electrical systems are performed, and the energy production cost of the various park configurations is determined. The most interesting candidate for a DC transmission based wind park was investigated more in detail, the series DC wind park. Finally, the power quality impact in the PCC (point of common coupling) was studied. It was found that from an energy capture point of view, the difference in energy production between various wind turbine systems is very small. Of all the investigated wind park configurations, the wind park with the series connected DC wind turbines seems to have the best potential to give the lowest energy production cost, if the transmission distance is longer then 10-20 km. Regarding the series DC wind park it was found that it is the most difficult one to control. However, a control algorithm for the series park and its turbines was derived and successfully tested. Still, several more details regarding the control of the series wind park has to be dealt with.

  17. A High Performance Block Eigensolver for Nuclear Configuration Interaction Calculations

    International Nuclear Information System (INIS)

    Aktulga, Hasan Metin; Afibuzzaman, Md.; Williams, Samuel; Buluc, Aydin; Shao, Meiyue

    2017-01-01

    As on-node parallelism increases and the performance gap between the processor and the memory system widens, achieving high performance in large-scale scientific applications requires an architecture-aware design of algorithms and solvers. We focus on the eigenvalue problem arising in nuclear Configuration Interaction (CI) calculations, where a few extreme eigenpairs of a sparse symmetric matrix are needed. Here, we consider a block iterative eigensolver whose main computational kernels are the multiplication of a sparse matrix with multiple vectors (SpMM), and tall-skinny matrix operations. We then present techniques to significantly improve the SpMM and the transpose operation SpMM T by using the compressed sparse blocks (CSB) format. We achieve 3-4× speedup on the requisite operations over good implementations with the commonly used compressed sparse row (CSR) format. We develop a performance model that allows us to correctly estimate the performance of our SpMM kernel implementations, and we identify cache bandwidth as a potential performance bottleneck beyond DRAM. We also analyze and optimize the performance of LOBPCG kernels (inner product and linear combinations on multiple vectors) and show up to 15× speedup over using high performance BLAS libraries for these operations. The resulting high performance LOBPCG solver achieves 1.4× to 1.8× speedup over the existing Lanczos solver on a series of CI computations on high-end multicore architectures (Intel Xeons). We also analyze the performance of our techniques on an Intel Xeon Phi Knights Corner (KNC) processor.

  18. Robust and Efficient Spin Purification for Determinantal Configuration Interaction.

    Science.gov (United States)

    Fales, B Scott; Hohenstein, Edward G; Levine, Benjamin G

    2017-09-12

    The limited precision of floating point arithmetic can lead to the qualitative and even catastrophic failure of quantum chemical algorithms, especially when high accuracy solutions are sought. For example, numerical errors accumulated while solving for determinantal configuration interaction wave functions via Davidson diagonalization may lead to spin contamination in the trial subspace. This spin contamination may cause the procedure to converge to roots with undesired ⟨Ŝ 2 ⟩, wasting computer time in the best case and leading to incorrect conclusions in the worst. In hopes of finding a suitable remedy, we investigate five purification schemes for ensuring that the eigenvectors have the desired ⟨Ŝ 2 ⟩. These schemes are based on projection, penalty, and iterative approaches. All of these schemes rely on a direct, graphics processing unit-accelerated algorithm for calculating the S 2 c matrix-vector product. We assess the computational cost and convergence behavior of these methods by application to several benchmark systems and find that the first-order spin penalty method is the optimal choice, though first-order and Löwdin projection approaches also provide fast convergence to the desired spin state. Finally, to demonstrate the utility of these approaches, we computed the lowest several excited states of an open-shell silver cluster (Ag 19 ) using the state-averaged complete active space self-consistent field method, where spin purification was required to ensure spin stability of the CI vector coefficients. Several low-lying states with significant multiply excited character are predicted, suggesting the value of a multireference approach for modeling plasmonic nanomaterials.

  19. Relativistic configuration-interaction calculation of the correlation energies of heliumlike ions. Revision 1

    International Nuclear Information System (INIS)

    Cheng, K.T.; Chen, M.H.; Johnson, W.R.

    1994-04-01

    A new relativistic configuration-interaction (CI) method using B-spline basis functions has been developed to study the correlation energies of two-electron heliumlike ions. Based on the relativistic no-pair Hamiltonian, the CI equation leads to a symmetric eigenvalue problem involving large, dense matrices. Davidson's method is used to obtain the lowest few eigenenergies and eigenfunctions. Results on transition energies and finite structure splittings for heliumlike ions are in very good agreement with experiment throughout the periodic table

  20. A multi-institutional Stellarator Configuration Study

    Science.gov (United States)

    Gates, David

    2017-10-01

    A multi-institutional study aimed at mapping the space of quasi-axisymmetric stellarators has begun. The goal is to gain improved understanding of the dependence of important physics and engineering parameters (e.g. bootstrap current, stability, coil complexity, etc.) on plasma shape (average elongation, aspect ratio, number of periods). In addition, the stellarator optimization code STELLOPT will be upgraded with new capabilities such as improved coil design algorithms such as COILOPT + + and REGCOIL, divertor optimization options, equilibria with islands using the SPEC code, and improved bootstrap current calculations with the SFINCS code. An effort is underway to develop metrics for divertor optimization. STELLOPT has also had numerous improvements to numerical algorithms and parallelization capabilities. Simultaneously, we also are pursuing the optimization of turbulent transport according to the method of proxy functions. Progress made to date includes an elongation scan on quasi-axisymmetric equilibria and an initial comparison between the SFINCS code and the BOOTSJ calculation of bootstrap current currently available in STELLOPT. Further progress on shape scans and subsequent physics analysis will be reported. The status of the STELLOPT upgrades will be described. The eventual goal of this exercise is to identify attractive configurations for future US experimental facilities.. This work is supported by US DoE Contract Number DE-AC02-09CH11466.

  1. Convergence of configuration-interaction single-center calculations of positron-atom interactions

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M. W. J.

    2006-01-01

    The configuration interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of binding energy, phase shift, and annihilation rate with respect to the maximum angular momentum of the orbital basis for the e + Cu and PsH bound states, and the e + -H scattering system were completed. The annihilation rates converge very slowly with angular momentum, and moreover the convergence with radial basis dimension appears to be slower for high angular momentum. A number of methods of completing the partial wave sum are compared; an approach based on a ΔX J =a(J+(1/2)) -n +b(J+(1/2)) -(n+1) form [with n=4 for phase shift (or energy) and n=2 for the annihilation rate] seems to be preferred on considerations of utility and underlying physical justification

  2. Threshold and channel interaction in cochlear implant users: evaluation of the tripolar electrode configuration.

    Science.gov (United States)

    Bierer, Julie Arenberg

    2007-03-01

    The efficacy of cochlear implants is limited by spatial and temporal interactions among channels. This study explores the spatially restricted tripolar electrode configuration and compares it to bipolar and monopolar stimulation. Measures of threshold and channel interaction were obtained from nine subjects implanted with the Clarion HiFocus-I electrode array. Stimuli were biphasic pulses delivered at 1020 pulses/s. Threshold increased from monopolar to bipolar to tripolar stimulation and was most variable across channels with the tripolar configuration. Channel interaction, quantified by the shift in threshold between single- and two-channel stimulation, occurred for all three configurations but was largest for the monopolar and simultaneous conditions. The threshold shifts with simultaneous tripolar stimulation were slightly smaller than with bipolar and were not as strongly affected by the timing of the two channel stimulation as was monopolar. The subjects' performances on clinical speech tests were correlated with channel-to-channel variability in tripolar threshold, such that greater variability was related to poorer performance. The data suggest that tripolar channels with high thresholds may reveal cochlear regions of low neuron survival or poor electrode placement.

  3. The valence and Rydberg states of difluoromethane: A combined experimental vacuum ultraviolet spectrum absorption and theoretical study by ab initio configuration interaction and density functional computations

    Science.gov (United States)

    Palmer, Michael H.; Vrønning Hoffmann, Søren; Jones, Nykola C.; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare

    2018-06-01

    The vacuum ultraviolet (VUV) spectrum for CH2F2 from a new synchrotron study has been combined with earlier data and subjected to detailed scrutiny. The onset of absorption, band I and also band IV, is resolved into broad vibrational peaks, which contrast with the continuous absorption previously claimed. A new theoretical analysis, using a combination of time dependent density functional theory (TDDFT) calculations and complete active space self-consistent field, leads to a major new interpretation. Adiabatic excitation energies (AEEs) and vertical excitation energies, evaluated by these methods, are used to interpret the spectra in unprecedented detail using theoretical vibronic analysis. This includes both Franck-Condon (FC) and Herzberg-Teller (HT) effects on cold and hot bands. These results lead to the re-assignment of several known excited states and the identification of new ones. The lowest calculated AEE sequence for singlet states is 11B1 ˜ 11A2 expected; the onset of the 15.5 eV band shows a set of vibrational peaks, but the vibration frequency does not correspond to any of the photoelectron spectral (PES) structure and is clearly valence in nature. The routine use of PES footprints to detect Rydberg states in VUV spectra is shown to be inadequate. The combined effects of FC and HT in the VUV spectral bands lead to additional vibrations when compared with the PES.

  4. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    International Nuclear Information System (INIS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-01-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  5. Configuration Studies and Recommendations for the ILC Damping Rings

    International Nuclear Information System (INIS)

    Wolski, Andrzej; Gao, Jie; Guiducci, Susanna

    2006-01-01

    We describe the results of studies comparing different options for the baseline configuration of the ILC damping rings. The principal configuration decisions apply to the circumference, beam energy, lattice type, and technology options for key components, including the injection/extraction kickers and the damping wigglers. To arrive at our recommended configuration, we performed detailed studies of a range of lattices representing a variety of different configuration options; these lattices are described in Chapter 2. The results of the various studies are reported in chapters covering issues of beam dynamics, technical subsystems, costs, and commissioning, reliability and upgrade ability. Our detailed recommendations for the baseline configuration are given in Chapter 7, where we also outline further research and development that is needed before a machine using our recommended configuration can be built and operated successfully. In the same chapter, we suggest possible alternatives to the baseline configuration

  6. New developments in multireference and complete configuration interaction calculations

    International Nuclear Information System (INIS)

    Knowles, P.J.; Werner, H.J.

    1987-01-01

    Some recently developed techniques for the calculation of Hamiltonian matrix elements in molecular electronic structure calculations are described. These techniques allow the very rapid calculation, in any desired order, of one particle coupling coefficients between spin symmetry adapted basis functions of arbitrary structure. The matrix elements that are required, for either internally contracted multireference CI calculations, or full CI calculations, are then obtainable from suitable summations over resolutions of the identity, which has been shown previously to be rather efficient; this is especially true on vector computers, since all arithmetic can be formulated as matrix multiplications. These ideas have culminated in the preparation of a new multireference CI program which is capable of handling very large numbers of reference configurations. Application of the new techniques to full CI calculations are also presented

  7. Initial DEMO tokamak design configuration studies

    Energy Technology Data Exchange (ETDEWEB)

    Bachmann, Christian, E-mail: christian.bachmann@efda.org [EFDA, Boltzmannstraße 2, 85748 Garching (Germany); Aiello, G. [CEA-Saclay, DEN, DM2S, SEMT, F-91191 Gif-Sur-Yvette (France); Albanese, R.; Ambrosino, R. [ENEA/CREATE, Universita di Napoli Federico II, Naples (Italy); Arbeiter, F. [Karlsruhe Institute of Technology (KIT), Karlsruhe (Germany); Aubert, J. [CEA-Saclay, DEN, DM2S, SEMT, F-91191 Gif-Sur-Yvette (France); Boccaccini, L.; Carloni, D. [Karlsruhe Institute of Technology (KIT), Karlsruhe (Germany); Federici, G. [EFDA, Boltzmannstraße 2, 85748 Garching (Germany); Fischer, U. [Karlsruhe Institute of Technology (KIT), Karlsruhe (Germany); Kovari, M. [CCFE, Culham Science Centre, Abingdon, Oxon OX14 3DB (United Kingdom); Li Puma, A. [CEA-Saclay, DEN, DM2S, SEMT, F-91191 Gif-Sur-Yvette (France); Loving, A. [CCFE, Culham Science Centre, Abingdon, Oxon OX14 3DB (United Kingdom); Maione, I. [Karlsruhe Institute of Technology (KIT), Karlsruhe (Germany); Mattei, M. [ENEA/CREATE, Universita di Napoli Federico II, Naples (Italy); Mazzone, G. [ENEA C.R. Frascati, via E. Fermi 45, 00044 Frascati, Roma (Italy); Meszaros, B. [EFDA, Boltzmannstraße 2, 85748 Garching (Germany); Palermo, I. [Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas (CIEMAT), Madrid (Spain); Pereslavtsev, P. [Karlsruhe Institute of Technology (KIT), Karlsruhe (Germany); Riccardo, V. [CCFE, Culham Science Centre, Abingdon, Oxon OX14 3DB (United Kingdom); and others

    2015-10-15

    Highlights: • A definition of main DEMO requirements. • A description of the DEMO tokamak design configuration. • A description of issues yet to be solved. - Abstract: To prepare the DEMO conceptual design phase a number of physics and engineering assessments were carried out in recent years in the frame of EFDA concluding in an initial design configuration of a DEMO tokamak. This paper gives an insight into the identified engineering requirements and constraints and describes their impact on the selection of the technologies and design principles of the main tokamak components. The EU DEMO program aims at making best use of the technologies developed for ITER (e.g., magnets, vessel, cryostat, and to some degree also the divertor). However, other systems in particular the breeding blanket require design solutions and advanced technologies that will only partially be tested in ITER. The main differences from ITER include the requirement to breed, to extract, to process and to recycle the tritium needed for plasma operation, the two orders of magnitude larger lifetime neutron fluence, the consequent radiation dose levels, which limit remote maintenance options, and the requirement to use low-activation steel for in-vessel components that also must operate at high temperature for efficient energy conversion.

  8. Configurable Input Devices for 3D Interaction using Optical Tracking

    NARCIS (Netherlands)

    A.J. van Rhijn (Arjen)

    2007-01-01

    textabstractThree-dimensional interaction with virtual objects is one of the aspects that needs to be addressed in order to increase the usability and usefulness of virtual reality. Human beings have difficulties understanding 3D spatial relationships and manipulating 3D user interfaces, which

  9. Configurable input devices for 3D interaction using optical tracking

    NARCIS (Netherlands)

    Rhijn, van A.J.

    2007-01-01

    Three-dimensional interaction with virtual objects is one of the aspects that needs to be addressed in order to increase the usability and usefulness of virtual reality. Human beings have difficulties understanding 3D spatial relationships and manipulating 3D user interfaces, which require the

  10. Studying and simulating transformer configuration to improve power quality

    Directory of Open Access Journals (Sweden)

    Oscar J. Peña Huaringa

    2011-06-01

    Full Text Available This paper presents a study and simulation of transformer configurations to improve power quality; it provides theoretical support based on the expansion of the Fourier series and analysis of symmetrical components. A test system was set up in the laboratory, taking measurements and checking configuration effectiveness in reducing the system’s harmonic content. The configurations were modelled with PSCAD / EMTDC software, using two 6 pulse rectifiers as test loads and two variable speed drives.

  11. An Interaction Measure for Control Configuration Selection for Multivariable Bilinear Systems

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Stoustrup, Jakob

    2013-01-01

    are needed to be controlled, are nonlinear and linear models are insufficient to describe the behavior of the processes. The focus of this paper is on the problem of control configuration selection for a class of nonlinear systems which is known as bilinear systems. A gramian-based interaction measure...... for control configuration selection of MIMO bilinear processes is described. In general, most of the results on the control configuration selection, which have been proposed so far, can only support linear systems. The proposed gramian-based interaction measure not only supports bilinear processes but also...

  12. Chemical interactions and configurational disorder in silicate melts

    Directory of Open Access Journals (Sweden)

    G. Ottonello

    2005-06-01

    Full Text Available The Thermodynamics of quasi-chemical and polymeric models are briefly reviewed. It is shown that the two classes are mutually consistent, and that opportune conversion of the existing quasi-chemical parameterization of binary interactions in MO-SiO2 joins to polymeric models may be afforded without substantial loss of precision. It is then shown that polymeric models are extremely useful in deciphering the structural and reactive properties of silicate melts and glasses. They not only allow the Lux-Flood character of the dissolved oxides to be established, but also discriminate subordinate strain energy contributions to the Gibbs free energy of mixing from the dominant chemical interaction terms. This discrimination means that important information on the short-, medium- and long-range periodicity of this class of substances can be retrieved from thermodynamic analysis. Lastly, it is suggested that an important step forward in deciphering the complex topology of the inhomogeneity ranges observed at high SiO2 content can be performed by applying SCMF theory and, particularly, Matsen-Schick spectral analysis, hitherto applied only to rubberlike materials.

  13. Study of operational risk-based configuration control

    Energy Technology Data Exchange (ETDEWEB)

    Vesely, W E [Science Applications International Corp., Dublin, OH (United States); Samanta, P K; Kim, I S [Brookhaven National Lab., Upton, NY (United States)

    1991-08-01

    This report studies aspects of a risk-based configuration control system to detect and control plant configurations from a risk perspective. Configuration control, as the term is used here, is the management of component configurations to achieve specific objectives. One important objective is to control risk and safety. Another is to operate efficiently and make effective use of available resources. PSA-based evaluations are performed to study configuration to core-melt frequency and core-melt probability for two plants. Some equipment configurations can cause large core-melt frequency and there are a number of such configurations that are not currently controlled by technical specifications. However, the expected frequency of occurrence of the impacting configurations is small and the core-melt probability contributions are also generally small. The insights from this evaluation are used to develop the framework for an effective risk-based configuration control system. The focal points of such a system and the requirements for tools development for implementing the system are defined. The requirements of risk models needed for the system, and the uses of plant-specific data are also discussed. 18 refs., 25 figs., 10 tabs.

  14. An Activity-Centric Approach to Configuration Work in Distributed Interaction

    DEFF Research Database (Denmark)

    Houben, Steven

    The widespread introduction of new types of computing devices, such as smartphones, tablet computers, large interactive displays or even wearable devices, has led to setups in which users are interacting with a rich ecology of devices. These new device ecologies have the potential to introduce...... and captures the problems and challenges of distributed interaction. Using both empirical data and related work, I argue that configuration work is composed of: curation work, task resumption lag, mobility work, physical handling and articulation work. Using configuration work as a problem description, I...

  15. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Thomas, Robert E.; Overy, Catherine; Opalka, Daniel; Alavi, Ali; Knowles, Peter J.; Booth, George H.

    2015-01-01

    Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation

  16. Control configuration selection for bilinear systems via generalised Hankel interaction index array

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Tahavori, Maryamsadat

    2015-01-01

    configuration selection. It is well known that a suitable control configuration selection is an important prerequisite for a successful industrial control. In this paper the problem of control configuration selection for multiple-input and multiple-output (MIMO) bilinear processes is addressed. First...... way, an iterative method for solving the generalised Sylvester equation is proposed. The generalised cross-gramian is used to form the generalised Hankel interaction index array. The generalised Hankel interaction index array is used for control configuration selection of MIMO bilinear processes. Most......Decentralised and partially decentralised control strategies are very popular in practice. To come up with a suitable decentralised or partially decentralised control structure, it is important to select the appropriate input and output pairs for control design. This procedure is called control...

  17. Criticality in the configuration-mixed interacting boson model: (1) U(5)-Q(χ)Q(χ) mixing

    International Nuclear Information System (INIS)

    Hellemans, V.; Van Isacker, P.; De Baerdemacker, S.; Heyde, K.

    2007-01-01

    The case of U(5)-Q(χ)Q(χ) mixing in the configuration-mixed interacting boson model is studied in its mean-field approximation. Phase diagrams with analytical and numerical solutions are constructed and discussed. Indications for first-order and second-order shape phase transitions can be obtained from binding energies and from critical exponents, respectively

  18. Configurational studies of the TFCX device

    International Nuclear Information System (INIS)

    Schmidt, J.

    1983-01-01

    Following an early CY83 recommendation by the Magnetic Fusion Advisory Committee (MFAC) that a project definition study be initiated, a plan to carry out scoping (project definition) studies for the Tokamak Fusion Core Experiment (TFCX) was developed. This plan incorporated the engineering and physics resources at the Princeton Plasma Physics Laboratory (PPPL), the Fusion Engineering Design Center (FEDC) and the other fusion laboratories to carry out these studies. Results from these studies will be used to determine the characteristics of the TFCX by the fourth quarter of FY'84. Between the fourth quarter of FY'84 and the end of FY'85 a conceptual design of the total TFCX facility will be completed

  19. Numerical study of spherical Torus MHD equilibrium configuration

    International Nuclear Information System (INIS)

    Cheng Faying; Dong Jiaqi; Wang Aike

    2003-01-01

    Tokamak equilibrium code SWEQU has been modified so that it can be used for the MHD equilibrium study of low aspect ratio device. Evolution of plasma configuration in start-up phase and double-null divertor configuration in steady-state phase has been simulated using the modified code. Results show that the new code can be used not only to obtain the equilibrium configuration of spherical Torus in steady-state phase, but also to simulate the evolution of plasma in the start-up phase

  20. An excited-state approach within full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Blunt, N. S.; Smart, Simon D.; Booth, George H.; Alavi, Ali

    2015-01-01

    We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of walkers, to orthogonalize higher energy states against lower energy ones. It can thus be used to study several of the lowest-energy states of a system within the same symmetry. This additional step is particularly simple and computationally inexpensive, requiring only a small change to the underlying FCIQMC algorithm. No trial wave functions or partitioning of the space is needed. The approach should allow excited states to be studied for systems similar to those accessible to the ground-state method due to a comparable computational cost. As a first application, we consider the carbon dimer in basis sets up to quadruple-zeta quality and compare to existing results where available

  1. MCSA Windows Server 2012 R2 installation and configuration study guide exam 70-410

    CERN Document Server

    Panek, William

    2015-01-01

    Master Windows Server installation and configuration withhands-on practice and interactive study aids for the MCSA: WindowsServer 2012 R2 exam 70-410 MCSA: Windows Server 2012 R2 Installation and ConfigurationStudy Guide: Exam 70-410 provides complete preparationfor exam 70-410: Installing and Configuring Windows Server 2012 R2.With comprehensive coverage of all exam topics and plenty ofhands-on practice, this self-paced guide is the ideal resource forthose preparing for the MCSA on Windows Server 2012 R2. Real-worldscenarios demonstrate how the lessons are applied in everydaysettings. Reader

  2. A hybrid configuration interaction treatment based on seniority number and excitation schemes

    International Nuclear Information System (INIS)

    Alcoba, Diego R.; Capuzzi, Pablo; Torre, Alicia; Lain, Luis; Oña, Ofelia B.; Van Raemdonck, Mario; Bultinck, Patrick; Van Neck, Dimitri

    2014-01-01

    We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method

  3. A hybrid configuration interaction treatment based on seniority number and excitation schemes

    Energy Technology Data Exchange (ETDEWEB)

    Alcoba, Diego R.; Capuzzi, Pablo [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Torre, Alicia; Lain, Luis, E-mail: qfplapel@lg.ehu.es [Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644 E-48080 Bilbao (Spain); Oña, Ofelia B. [Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata (Argentina); Van Raemdonck, Mario; Bultinck, Patrick [Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent (Belgium); Van Neck, Dimitri [Center for Molecular Modelling, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

    2014-12-28

    We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method.

  4. Interaction of ICRF power and edge plasma in Tore Supra ergodic divertor configuration

    International Nuclear Information System (INIS)

    Nguyen, F.; Grosman, A.; Basiuk, V.; Fraboulet, D.; Beaumont, B.; Becoulet, A.; Ghendrih, Ph.; Ladurelle, L.; Meslin, B.

    2000-01-01

    The coupling of ICRF power to plasma is a crucial problem in Tore Supra for high power and long pulse operations and depends greatly on the edge parameters, in particular on the edge density. Conversely, the behaviour of the bulk plasma is related to the edge conditions and the injection of RF power also induces major modifications on the edge plasma. Moreover, the Ergodic Divertor (ED) of Tore Supra imposes a complex configuration at the edge due to the presence of the magnetic perturbation. Several diagnostics are available to study the interaction of ICRF power with the edge plasma: Langmuir probes on the ED modules, infra red (IR) cameras, charge exchange neutral analysers. In minority heating scheme, the edge density is very sensitive to any perturbation in the high recycling regime which is always found in the ED configuration for relevant plasma parameters. Partially detached regimes, with or without inhomogeneities of density and temperature induced by the flux tubes of the laminar layer, are obtained for high resistance coupling values. The coupling is then not very robust and feedback control or antenna automatic matching techniques are developed. In fast wave electron heating scheme with ED, various fast wave absorption mechanisms (minority heating, Mode Conversion, Alfven resonance) are present at the plasma edge due to the large size of the plasma. The ICRF coupling is difficult due to the low fast wave direct electron damping, even with high hydrogen minority scheme. An increase of the injected ICRF power could improve this situation

  5. CONFIGURATION-INTERACTION IN NI METAL AND NI-ALLOYS AND HIGH-ENERGY SPECTROSCOPY

    NARCIS (Netherlands)

    TANAKA, A; JO, T; SAWATZKY, GA

    We discuss the electronic state of Ni atoms in Ni metal and of Ni impurity in Cu and Au metals from the viewpoint of 3d configuration interaction (CI) using the Anderson impurity model including atomic multiplets. On the basis of the discussion, we give an interpretation for the Ni 2p-core X-ray

  6. Mixing of the lowest-lying qqq configurations with JP =1/2- in different hyperfine interaction models

    Science.gov (United States)

    Chen, Jia; An, Chunsheng; Chen, Hong

    2018-02-01

    We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)

  7. Higher-order resonant electronic recombination as a manifestation of configuration interaction

    International Nuclear Information System (INIS)

    Beilmann, C; Amaro, P; Tashenov, S; Bekker, H; Harman, Z; Crespo López-Urrutia, J R

    2013-01-01

    Theoretical and experimental investigations of higher-order electron–ion recombination resonances including inter-shell excitations are presented for L-shell ions of Kr with the aim of examining details of atomic structure calculations. The particular importance of electron–electron interaction and configuration mixing effects for these recombination processes enables their use for detailed tests of electron correlation effects. A test of the required level of considered mixing configurations is presented and further experiments involving higher-order recombination channels are motivated. (paper)

  8. Rabi like angular splitting in Surface Plasmon Polariton - Exciton interaction in ATR configuration

    Science.gov (United States)

    Hassan, Heba; Abdallah, T.; Negm, S.; Talaat, H.

    2018-05-01

    We have studied the coupling of propagating Surface Plasmon Polaritons (SPP) on silver films and excitons in CdS quantum dots (QDs). We employed the Kretschmann-Raether configuration of the attenuated total reflection (ATR) to propagate the SPP on silver film of thickness 47.5 nm at three different wavelengths. The CdS QD have been chemically synthesized with particular size such that its exciton of energy would resonate with SPP. High resolution transmission electron microscopy (HRTEM) and scan tunneling microscopy (STM) were used to measure the corresponding QDs size and confirm its shape. Further confirmation of the size has been performed by the effective mass approximation (EMA) model utilizing the band gap of the prepared QDs. The band gaps have been measured through UV-vis absorption spectra as well as scan tunneling spectroscopy (STS). The coupling has been observed as two branching dips in the ATR spectra indicating Rabi like splitting. To the best of our knowledge, this is the first time that Rabi interaction is directly observed in an ATR angular spectra. This observation is attributed to the use a high resolution angular scan (±0.005°), in addition to the Doppler width of the laser line as well as the energy distribution of the excitons. The effect of three different linker molecules (TOPO, HDA), (Pyridine) and (Tri-butylamine) as surface ligands, on SPP-Exciton interaction has been examined.

  9. A Comparative Study of Actuator Configurations for Satellite Attitude Control

    Directory of Open Access Journals (Sweden)

    Raymond Kristiansen

    2005-10-01

    Full Text Available In this paper a controllability study of different actuator configurations consisting of magnetic torquers, reaction wheels and a gravity boom is presented. The theoretical analysis is performed with use of controllability gramians, and simulation results with the different configurations are presented and compared regarding settling time and power consumption to substantiate the theoretical analysis. A reference model is also introduced to show how the power consumption can he lowered to the same magnitude as when magnetic torquers are used, without degrading the satellite response significantly.

  10. Comparison of fully internally and strongly contracted multireference configuration interaction procedures

    Science.gov (United States)

    Sivalingam, Kantharuban; Krupicka, Martin; Auer, Alexander A.; Neese, Frank

    2016-08-01

    Multireference (MR) methods occupy an important class of approaches in quantum chemistry. In many instances, for example, in studying complex magnetic properties of transition metal complexes, they are actually the only physically satisfactory choice. In traditional MR approaches, single and double excitations are performed with respect to all reference configurations (or configuration state functions, CSFs), which leads to an explosive increase of computational cost for larger reference spaces. This can be avoided by the internal contraction scheme proposed by Meyer and Siegbahn, which effectively reduces the number of wavefunction parameters to their single-reference counterpart. The "fully internally contracted" scheme (FIC) is well known from the popular CASPT2 approach. An even shorter expansion of the wavefunction is possible with the "strong contraction" (SC) scheme proposed by Angeli and Malrieu in their NEVPT2 approach. Promising multireference configuration interaction formulations (MRCI) employing internal contraction and strong contraction have been reported by several authors. In this work, we report on the implementation of the FIC-MRCI and SC-MRCI methodologies, using a computer assisted implementation strategy. The methods are benchmarked against the traditional uncontracted MRCI approach for ground and excited states of small molecules (N2, O2, CO, CO+, OH, CH, and CN). For ground states, the comparison includes the "partially internally contracted" MRCI based on the Celani-Werner ansatz (PC-MRCI). For the three contraction schemes, the average errors range from 2% to 6% of the uncontracted MRCI correlation energies. Excitation energies are reproduced with ˜0.2 eV accuracy. In most cases, the agreement is better than 0.2 eV, even in cases with very large differential correlation contributions as exemplified for the d-d and ligand-to-metal charge transfer transitions of a Cu [NH 3 ] 4 2 + model complex. The benchmark is supplemented with the

  11. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    Energy Technology Data Exchange (ETDEWEB)

    Bross, David H.; Parmar, Payal; Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

    2015-11-14

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

  12. Nuclear structure calculations in $^{20}$Ne with No-Core Configuration-Interaction model

    OpenAIRE

    Konieczka, Maciej; Satuła, Wojciech

    2016-01-01

    Negative parity states in $^{20}$Ne and Gamow-Teller strength distribution for the ground-state beta-decay of $^{20}$Na are calculated for the very first time using recently developed No-Core Configuration-Interaction model. The approach is based on multi-reference density functional theory involving isospin and angular-momentum projections. Advantages and shortcomings of the method are briefly discussed.

  13. Interaction potentials for multiquark states from instantons and other background gauge field configurations

    International Nuclear Information System (INIS)

    Warner, R.C.; Joshi, G.C.

    1979-01-01

    A simple rule is presented for calculating the contributions to the interaction potentials between constituent particles for a family of multiquark states, due to the presence of a semi-classical gauge field configuration which exists in a single SU(2) subgroup of colour SU(3). In multiquark states beyond the baryon many-body potential terms are found. The static (Wilson loop) limit is sufficient to elucidate the dependence of the potential on the colour structure of the multiquark state

  14. Configuration interaction calculations of positron binding to Be({sup 3}P )

    Energy Technology Data Exchange (ETDEWEB)

    Bromley, M.W.J. [Department of Physics, San Diego State University, San Diego, CA 92182 (United States)]. E-mail: mbromley@physics.sdsu.edu; Mitroy, J. [Faculty of Technology, Charles Darwin University, Darwin, NT 0909 (Australia)]. E-mail: jxm107@rsphysse.anu.edu.au

    2006-06-15

    The configuration interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s{sup 2}2s2p {sup 3}P ) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree with respect to the Ps + Be{sup +}(2s) lowest dissociation channel. It is likely that positron binding to parent states with non-zero angular momentum is inhibited by centrifugal barriers.

  15. Deterministic alternatives to the full configuration interaction quantum Monte Carlo method for strongly correlated systems

    Science.gov (United States)

    Tubman, Norm; Whaley, Birgitta

    The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.

  16. Simulation of Molten Core-Concrete Interaction in oxide/metal stratified configuration with the TOLBIAC-ICB code

    International Nuclear Information System (INIS)

    Tourniaire, B.; Spindler, B.

    2005-01-01

    The frame of this work is the validation of the TOLBIAC-ICB code which is devoted to the simulation of Molten Core-Concrete Interaction (MCCI) for reactor safety analysis. Attention focuses here on the validation of TOLBIAC-ICB in configurations expected to be representative of the long term phase of MCCI i.e. during an interaction between an oxide/metal stratified corium melt and a concrete structure. Up to now the BETA tests performed at the Forschungszentrum Karlsruhe (FzK) are the only tests available to study such kind of interaction. The BETA tests are first described and the operating conditions are reminded. The TOLBIAC-ICB code is then briefly described, with emphasis on the models used for stratified configurations. The results of the simulations are discussed. A sensitivity study is also performed with the power generated in the oxide layer instead of the metal layer as in the test. This last calculation shows that the large axial ablation observed in the tests is probably due to the peculiar configuration of the test with input power in the bottom metal layer. Since in the reactor case the residual power would be mainly concentrated in the upper oxide layer, the conclusions of the BETA tests for the reactor applications, in term of axial ablation, must be derived with caution. (author)

  17. Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.

    Science.gov (United States)

    Bytautas, Laimutis; Henderson, Thomas M; Jiménez-Hoyos, Carlos A; Ellis, Jason K; Scuseria, Gustavo E

    2011-07-28

    We explore the concept of seniority number (defined as the number of unpaired electrons in a determinant) when applied to the problem of electron correlation in atomic and molecular systems. Although seniority is a good quantum number only for certain model Hamiltonians (such as the pairing Hamiltonian), we show that it provides a useful partitioning of the electronic full configuration interaction (FCI) wave function into rapidly convergent Hilbert subspaces whose weight diminishes as its seniority number increases. The primary focus of this study is the adequate description of static correlation effects. The examples considered are the ground states of the helium, beryllium, and neon atoms, the symmetric dissociation of the N(2) and CO(2) molecules, as well as the symmetric dissociation of an H(8) hydrogen chain. It is found that the symmetry constraints that are normally placed on the spatial orbitals greatly affect the convergence rate of the FCI expansion. The energy relevance of the seniority zero sector (determinants with all paired electrons) increases dramatically if orbitals of broken spatial symmetry (as those commonly used for Hubbard Hamiltonian studies) are allowed in the wave function construction. © 2011 American Institute of Physics

  18. Study of bypass diodes configuration on PV modules

    Energy Technology Data Exchange (ETDEWEB)

    Silvestre, S.; Boronat, A.; Chouder, A. [Electronics Engineering Department - UPC., C/Jordi Girona 1-3, Modul C4 Campus Nord UPC., 08034 Barcelona (Spain)

    2009-09-15

    A procedure of simulation and modelling solar cells and PV modules, working partially shadowed in Pspice environment, is presented. Simulation results have been contrasted with real measured data from a commercial PV module of 209 Wp from Siliken. Some cases of study are presented as application examples of this simulation methodology, showing its potential on the design of bypass diodes configuration to include in a PV module and also on the study of PV generators working in partial shading conditions. (author)

  19. Tensor representation techniques for full configuration interaction: A Fock space approach using the canonical product format.

    Science.gov (United States)

    Böhm, Karl-Heinz; Auer, Alexander A; Espig, Mike

    2016-06-28

    In this proof-of-principle study, we apply tensor decomposition techniques to the Full Configuration Interaction (FCI) wavefunction in order to approximate the wavefunction parameters efficiently and to reduce the overall computational effort. For this purpose, the wavefunction ansatz is formulated in an occupation number vector representation that ensures antisymmetry. If the canonical product format tensor decomposition is then applied, the Hamiltonian and the wavefunction can be cast into a multilinear product form. As a consequence, the number of wavefunction parameters does not scale to the power of the number of particles (or orbitals) but depends on the rank of the approximation and linearly on the number of particles. The degree of approximation can be controlled by a single threshold for the rank reduction procedure required in the algorithm. We demonstrate that using this approximation, the FCI Hamiltonian matrix can be stored with N(5) scaling. The error of the approximation that is introduced is below Millihartree for a threshold of ϵ = 10(-4) and no convergence problems are observed solving the FCI equations iteratively in the new format. While promising conceptually, all effort of the algorithm is shifted to the required rank reduction procedure after the contraction of the Hamiltonian with the coefficient tensor. At the current state, this crucial step is the bottleneck of our approach and even for an optimistic estimate, the algorithm scales beyond N(10) and future work has to be directed towards reduction-free algorithms.

  20. Charge transfer dynamics from adsorbates to surfaces with single active electron and configuration interaction based approaches

    Energy Technology Data Exchange (ETDEWEB)

    Ramakrishnan, Raghunathan, E-mail: r.ramakrishnan@unibas.ch [Institute of Physical Chemistry, National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Nest, Mathias [Theoretische Chemie, Technische Universität München, Lichtenbergstr. 4, 85747 Garching (Germany)

    2015-01-13

    Highlights: • We model electron dynamics across cyano alkanethiolates attached to gold cluster. • We present electron transfer time scales from TD-DFT and TD-CI based simulations. • Both DFT and CI methods qualitatively predict the trend in time scales. • TD-CI predicts the experimental relative time scale very accurately. - Abstract: We employ wavepacket simulations based on many-body time-dependent configuration interaction (TD-CI), and single active electron theories, to predict the ultrafast molecule/metal electron transfer time scales, in cyano alkanethiolates bonded to model gold clusters. The initial states represent two excited states where a valence electron is promoted to one of the two virtual π{sup ∗} molecular orbitals localized on the cyanide fragment. The ratio of the two time scales indicate the efficiency of one charge transfer channel over the other. In both our one-and many-electron simulations, this ratio agree qualitatively with each other as well as with the previously reported experimental time scales (Blobner et al., 2012), measured for a macroscopic metal surface. We study the effect of cluster size and the description of electron correlation on the charge transfer process.

  1. Competition between intermolecular interaction and configuration entropy as the structure-determining factor for inclusion compounds

    Energy Technology Data Exchange (ETDEWEB)

    Subbotin, O.; Belosludov, V.; Adamova, T. [Russian Academy of Science, Novosibirsk (Russian Federation). Nikolaev Inst. of Inorganic Chemistry; Belosludov, R.; Kawazoe, Y. [Tohoku Univ., Aoba-ku, Sendai (Japan). Inst. for Materials Research; Kudoh, J.I. [Tohoku Univ., Aoba-ku, Sendai (Japan). Center for Northeast Asia Studies

    2008-07-01

    This paper presented a newly developed method to accurately predict the thermodynamic properties of clathrate hydrates, particularly their structural phase transitions under pressure. The method is based on the theory of Van-der-Waals and Platteeuw with some modifications that include the influence of guest molecules on the host lattice. The model was used to explain the exception from the established rule that small guest molecules form structure s1 and large molecules form structure s2 hydrates. In this study, the thermodynamic properties of argon (Ar) hydrate and methane hydrate, each in both cubic structure s1 and s2 were modelled. The model showed that two competing factors play a role in the formation of inclusions, notably the intermolecular interaction of guest molecules with water molecules, and the configuration entropy. Competition of these 2 factors determines the structure of hydrate formed at different pressures. The model provides an accurate description of the thermodynamic properties of gas hydrates and how they behave under pressure. For the argon hydrates, the structural phase transition from structure s2 to s1 at high pressure was predicted, while methane hydrates were predicted to be metastable in the s2 structure. The model can be used for other inclusion compounds with the same type of composition such as clathrate silicon, zeolites, and inclusion compounds of semiconductor elements. 17 refs., 5 figs.

  2. Configurational energies and effective cluster interactions in substitutionally disordered binary alloys

    International Nuclear Information System (INIS)

    Gonis, A.; Zhang, X.h.; Freeman, A.J.; Turchi, P.; Stocks, G.M.; Nicholson, D.M.

    1987-01-01

    The determination of configurational energies in terms of effective cluster interactions in substitutionally disordered alloys from a knowledge of the alloy electronic structure is examined within the methods of concentration waves (CW) and the generalized perturbation method (GPM), and for the first time within the embedded-cluster method (ECM). It is shown that the ECM provides the exact summation to all orders of the effective cluster interaction expansions obtained in the partially renormalized GPM. The connection between the various methods (CW, GPM, and ECM) is discussed and illustrated by means of numerical calculations for model one-dimensional tight-binding (TB) systems and for TB Hamiltonians chosen to describe Pd-V alloys. These calculations, and the formal considerations presented in the body of the paper, show the complete equivalence of converged GPM summations within specific clusters and the ECM. In addition, it is shown that an exact expansion of the configurational energy can be obtained in terms of fully renormalized effective cluster interactions. In principle, these effective cluster interactions can be used in conjunction with statistical models to determine stable ordered structures at low temperatures and alloy phase diagrams

  3. Gamow-Teller response in the configuration space of a density-functional-theory-rooted no-core configuration-interaction model

    Science.gov (United States)

    Konieczka, M.; Kortelainen, M.; Satuła, W.

    2018-03-01

    Background: The atomic nucleus is a unique laboratory in which to study fundamental aspects of the electroweak interaction. This includes a question concerning in medium renormalization of the axial-vector current, which still lacks satisfactory explanation. Study of spin-isospin or Gamow-Teller (GT) response may provide valuable information on both the quenching of the axial-vector coupling constant as well as on nuclear structure and nuclear astrophysics. Purpose: We have performed a seminal calculation of the GT response by using the no-core configuration-interaction approach rooted in multireference density functional theory (DFT-NCCI). The model treats properly isospin and rotational symmetries and can be applied to calculate both the nuclear spectra and transition rates in atomic nuclei, irrespectively of their mass and particle-number parity. Methods: The DFT-NCCI calculation proceeds as follows: First, one builds a configuration space by computing relevant, for a given physical problem, (multi)particle-(multi)hole Slater determinants. Next, one applies the isospin and angular-momentum projections and performs the isospin and K mixing in order to construct a model space composed of linearly dependent states of good angular momentum. Eventually, one mixes the projected states by solving the Hill-Wheeler-Griffin equation. Results: The method is applied to compute the GT strength distribution in selected N ≈Z nuclei including the p -shell 8Li and 8Be nuclei and the s d -shell well-deformed nucleus 24Mg. In order to demonstrate a flexibility of the approach we present also a calculation of the superallowed GT β decay in doubly-magic spherical 100Sn and the low-spin spectrum in 100In. Conclusions: It is demonstrated that the DFT-NCCI model is capable of capturing the GT response satisfactorily well by using a relatively small configuration space, exhausting simultaneously the GT sum rule. The model, due to its flexibility and broad range of applicability, may

  4. Nanoscale multireference quantum chemistry: full configuration interaction on graphical processing units.

    Science.gov (United States)

    Fales, B Scott; Levine, Benjamin G

    2015-10-13

    Methods based on a full configuration interaction (FCI) expansion in an active space of orbitals are widely used for modeling chemical phenomena such as bond breaking, multiply excited states, and conical intersections in small-to-medium-sized molecules, but these phenomena occur in systems of all sizes. To scale such calculations up to the nanoscale, we have developed an implementation of FCI in which electron repulsion integral transformation and several of the more expensive steps in σ vector formation are performed on graphical processing unit (GPU) hardware. When applied to a 1.7 × 1.4 × 1.4 nm silicon nanoparticle (Si72H64) described with the polarized, all-electron 6-31G** basis set, our implementation can solve for the ground state of the 16-active-electron/16-active-orbital CASCI Hamiltonian (more than 100,000,000 configurations) in 39 min on a single NVidia K40 GPU.

  5. Supply strategy configuration in fragmented production systems: An empirical study

    Directory of Open Access Journals (Sweden)

    Claudia Chackelson

    2013-07-01

    Full Text Available Purpose: Companies survive in saturated markets trying to be more productive and more efficient. In this context, it becomes critical for companies to manage the entire supply network to optimize overall performance.  Hence, the supply strategy plays an important role because it influences the way in which production and logistics network has to be configured and managed. This paper explores the benefits obtained configuring different supply strategies adapted to customer needs.Design/methodology/approach: For this purpose a case research from a Tier 2 point of view of the supply chain has been conducted. Findings and Originality/value: The case research demonstrates that a higher service level, less holding costs and increase turnovers can be obtained implementing the adequate supply strategy. Originality/value: There is a scarcity of research specifically focused on applied Supply Chain Principles within network configuration processes. Moreover, there are few empirical studies of global Tier 2 with multiple decoupling points into its supply chain network.

  6. Study of evaluation techniques of software configuration management and reliability

    Energy Technology Data Exchange (ETDEWEB)

    Youn, Cheong; Baek, Y. W.; Kim, H. C.; Han, H. C.; Choi, C. R. [Chungnam National Univ., Taejon (Korea, Republic of)

    2001-03-15

    The Study of activities to solve software safety and quality must be executed in base of establishing software development process for digitalized nuclear plant. Especially study of software testing and Verification and Validation must executed. For this purpose methodologies and tools which can improve software qualities are evaluated and software Testing, V and V and Configuration Management which can be applied to software life cycle are investigated. This study establish a guideline that can be used to assure software safety and reliability requirements in digitalized nuclear plant systems.

  7. Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.

    Science.gov (United States)

    Vigor, W A; Spencer, J S; Bearpark, M J; Thom, A J W

    2016-03-07

    Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree-Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.

  8. Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Vigor, W. A.; Bearpark, M. J. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Spencer, J. S. [Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thom, A. J. W. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW (United Kingdom)

    2016-03-07

    Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree–Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.

  9. Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

    Energy Technology Data Exchange (ETDEWEB)

    Schriber, Jeffrey B.; Evangelista, Francesco A. [Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)

    2016-04-28

    We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N{sub 2} with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.

  10. Evaluation of the Stillinger-Weber classical interaction potential for tetragonal semiconductors in nonideal atomic configurations

    International Nuclear Information System (INIS)

    Dodson, B.W.

    1986-01-01

    A classical potential incorporating two- and three-body interaction terms has recently been introduced by Stillinger and Weber (SW) for simulation of the liquefaction transition of silicon. The equilibrium mechanical properties of this potential are determined and found to agree well with experimental values. The potential also seems to be adequate for problems involving computation of defect energies, such as the stability of strained-layer superlattice interfaces. However, inadequate treatment of configurations with low coordination number makes modeling of the epitaxial growth of (111) silicon impossible. Simple modifications of the SW potential form do allow for (111) epitaxial growth, but the earliest stages of growth then become unphysical

  11. Non-orthogonal configuration interaction for the calculation of multielectron excited states

    Energy Technology Data Exchange (ETDEWEB)

    Sundstrom, Eric J., E-mail: eric.jon.sundstrom@berkeley.edu; Head-Gordon, Martin [Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-03-21

    We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.

  12. Contextual interactions in grating plaid configurations are explained by natural image statistics and neural modeling

    Directory of Open Access Journals (Sweden)

    Udo Alexander Ernst

    2016-10-01

    Full Text Available Processing natural scenes requires the visual system to integrate local features into global object descriptions. To achieve coherent representations, the human brain uses statistical dependencies to guide weighting of local feature conjunctions. Pairwise interactions among feature detectors in early visual areas may form the early substrate of these local feature bindings. To investigate local interaction structures in visual cortex, we combined psychophysical experiments with computational modeling and natural scene analysis. We first measured contrast thresholds for 2x2 grating patch arrangements (plaids, which differed in spatial frequency composition (low, high or mixed, number of grating patch co-alignments (0, 1 or 2, and inter-patch distances (1° and 2° of visual angle. Contrast thresholds for the different configurations were compared to the prediction of probability summation (PS among detector families tuned to the four retinal positions. For 1° distance the thresholds for all configurations were larger than predicted by PS, indicating inhibitory interactions. For 2° distance, thresholds were significantly lower compared to PS when the plaids were homogeneous in spatial frequency and orientation, but not when spatial frequencies were mixed or there was at least one misalignment. Next, we constructed a neural population model with horizontal laminar structure, which reproduced the detection thresholds after adaptation of connection weights. Consistent with prior work, contextual interactions were medium-range inhibition and long-range, orientation-specific excitation. However, inclusion of orientation-specific, inhibitory interactions between populations with different spatial frequency preferences were crucial for explaining detection thresholds. Finally, for all plaid configurations we computed their likelihood of occurrence in natural images. The likelihoods turned out to be inversely related to the detection thresholds obtained

  13. Large-scale ab initio configuration interaction calculations for light nuclei

    International Nuclear Information System (INIS)

    Maris, Pieter; Potter, Hugh; Vary, James P; Aktulga, H Metin; Ng, Esmond G; Yang Chao; Caprio, Mark A; Çatalyürek, Ümit V; Saule, Erik; Oryspayev, Dossay; Sosonkina, Masha; Zhou Zheng

    2012-01-01

    In ab-initio Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions and the many-body Schrodinger equation becomes a large sparse matrix problem. The challenge is to reach numerical convergence to within quantified numerical uncertainties for physical observables using finite truncations of the infinite-dimensional basis space. We discuss strategies for constructing and solving the resulting large sparse matrix eigenvalue problems on current multicore computer architectures. Several of these strategies have been implemented in the code MFDn, a hybrid MPI/OpenMP Fortran code for ab-initio nuclear structure calculations that can scale to 100,000 cores and more. Finally, we will conclude with some recent results for 12 C including emerging collective phenomena such as rotational band structures using SRG evolved chiral N3LO interactions.

  14. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, M. P. de, E-mail: delara@iff.csic.es; Aguirre, N. F., E-mail: delara@iff.csic.es; Delgado-Barrio, G., E-mail: delara@iff.csic.es; Villarreal, P., E-mail: delara@iff.csic.es [Instituto de Física Fundamental (CSIC), Serrano 123, 28006 Madrid (Spain); Mitrushchenkov, A. O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France)

    2015-01-22

    An efficient full-configuration-interaction 'nuclear orbital' treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic 'solvent' wave-functions and applied to {sup 3}He{sub N} clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped {sup 3}He{sub N} clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-{sup 3}He{sub N} clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl{sub 2}(X)-({sup 4}He){sub N} clusters, are also shown.

  15. Distinct configurations of protein complexes and biochemical pathways revealed by epistatic interaction network motifs

    LENUS (Irish Health Repository)

    Casey, Fergal

    2011-08-22

    Abstract Background Gene and protein interactions are commonly represented as networks, with the genes or proteins comprising the nodes and the relationship between them as edges. Motifs, or small local configurations of edges and nodes that arise repeatedly, can be used to simplify the interpretation of networks. Results We examined triplet motifs in a network of quantitative epistatic genetic relationships, and found a non-random distribution of particular motif classes. Individual motif classes were found to be associated with different functional properties, suggestive of an underlying biological significance. These associations were apparent not only for motif classes, but for individual positions within the motifs. As expected, NNN (all negative) motifs were strongly associated with previously reported genetic (i.e. synthetic lethal) interactions, while PPP (all positive) motifs were associated with protein complexes. The two other motif classes (NNP: a positive interaction spanned by two negative interactions, and NPP: a negative spanned by two positives) showed very distinct functional associations, with physical interactions dominating for the former but alternative enrichments, typical of biochemical pathways, dominating for the latter. Conclusion We present a model showing how NNP motifs can be used to recognize supportive relationships between protein complexes, while NPP motifs often identify opposing or regulatory behaviour between a gene and an associated pathway. The ability to use motifs to point toward underlying biological organizational themes is likely to be increasingly important as more extensive epistasis mapping projects in higher organisms begin.

  16. Configuration interaction calculations and excitation rates of X-ray and EUV transitions in sulfurlike manganese

    Energy Technology Data Exchange (ETDEWEB)

    El-Maaref, A.A., E-mail: ahmed.maaref@azhar.edu.eg; Saddeek, Y.B.; Abou halaka, M.M.

    2017-02-15

    Highlights: • Fine-structure calculations of sulfurlike Mn have been performed using configuration interaction technique, CI. • The relativistic effects, Breit-Pauli Hameltonian, have been correlated to the CI calculations. • Excitation rates by electron impact of the Mn X ion have been evaluated up to ionization potential. - Abstract: Fine-structure calculations of energies and transition parameters have been performed using the configuration interaction technique (CI) as implemented in CIV3 code for sulfurlike manganese, Mn X. The calculations are executed in an intermediate coupling scheme using the Breit-Pauli Hamiltonian. As well as, energy levels and oscillator strengths are calculated using LANL code, where the calculations by LANL have been used to estimate the accuracy of the present CI calculations. The calculated energy levels, oscillator strengths, and lifetimes are in reasonable agreement with the published experimental and theoretical values. Electron impact excitation rates of the transitions emit soft X-ray and extreme ultraviolet (EUV) wavelengths have been evaluated. The level population densities are calculated using the collisional radiative model (CRM), as well. The collisional excitation rates and collision strengths have been calculated in the electron temperature range ≤ the ionization potential, ∼1–250 eV.

  17. Parallel implementation and performance optimization of the configuration-interaction method

    Energy Technology Data Exchange (ETDEWEB)

    Shan, H; Williams, S; Johnson, C; McElvain, K; Ormand, WE

    2015-11-20

    The configuration-interaction (CI) method, long a popular approach to describe quantum many-body systems, is cast as a very large sparse matrix eigenpair problem with matrices whose dimension can exceed one billion. Such formulations place high demands on memory capacity and memory bandwidth - - two quantities at a premium today. In this paper, we describe an efficient, scalable implementation, BIGSTICK, which, by factorizing both the basis and the interaction into two levels, can reconstruct the nonzero matrix elements on the fly, reduce the memory requirements by one or two orders of magnitude, and enable researchers to trade reduced resources for increased computational time. We optimize BIGSTICK on two leading HPC platforms - - the Cray XC30 and the IBM Blue Gene/Q. Specifically, we not only develop an empirically-driven load balancing strategy that can evenly distribute the matrix-vector multiplication across 256K threads, we also developed techniques that improve the performance of the Lanczos reorthogonalization. Combined, these optimizations improved performance by 1.3-8× depending on platform and configuration.

  18. Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

    Science.gov (United States)

    Shao, Meiyue; Aktulga, H. Metin; Yang, Chao; Ng, Esmond G.; Maris, Pieter; Vary, James P.

    2018-01-01

    We describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block iterative method to replace the Lanczos algorithm that has traditionally been used to perform this type of computation. The rapid convergence of the block iterative method is achieved by a proper choice of starting guesses of the eigenvectors and the construction of an effective preconditioner. These acceleration techniques take advantage of special structure of the nuclear configuration interaction problem which we discuss in detail. The use of a block method also allows us to improve the concurrency of the computation, and take advantage of the memory hierarchy of modern microprocessors to increase the arithmetic intensity of the computation relative to data movement. We also discuss the implementation details that are critical to achieving high performance on massively parallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to three times faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.

  19. Configuration studies with respect to W VII-X

    International Nuclear Information System (INIS)

    Harmeyer, E.; Kisslinger, J.; Rau, F.; Wobig, H.

    1985-01-01

    Configurations with helical axis are studied with the aim to find modular coils instead of interlinked circular coils. For this purpose an analytic winding law describing twisted coils has been defined. Starting from a general helical and closed curve a reference plane put up either by two vectors e Z and e R or by the normal and binormal vector of the axis in defined from where on the warping of the coils is measured. Radius and amplitudes of the coils are represented in a Fourier series

  20. Electric dipole moment of diatomic molecules by configuration interaction. V - Two states of /2/Sigma/+/ symmetry in CN.

    Science.gov (United States)

    Green, S.

    1972-01-01

    Previous accurate dipole moment calculation techniques are modified to be applicable to higher excited states of symmetry. The self-consistent fields and configuration interactions are calculated for the X(2)Sigma(+) and B(2)Sigma(+) states of CN. Spin hyperfine constants and spin density at the nucleus are considered in the context of one-electron operator properties. The values of the self-consistent field and configuration interaction for the spin density are compared with experimental values for several diatomic molecules.

  1. Optical spectroscopy and system–bath interactions in molecular aggregates with full configuration interaction Frenkel exciton model

    Energy Technology Data Exchange (ETDEWEB)

    Seibt, Joachim; Sláma, Vladislav; Mančal, Tomáš, E-mail: mancal@karlov.mff.cuni.cz

    2016-12-20

    Highlights: • Standard Frenkel exciton model is extended to include inter-band coupling. • It is formally linked with configuration interaction method of quantum chemistry. • Spectral shifts due to inter-band coupling are found in molecular aggregates. • Effects of peak amplitude redistribution in two-dimensional spectra are found. - Abstract: Standard application of the Frenkel exciton model neglects resonance coupling between collective molecular aggregate states with different number of excitations. These inter-band coupling terms are, however, of the same magnitude as the intra-band coupling between singly excited states. We systematically derive the Frenkel exciton model from quantum chemical considerations, and identify it as a variant of the configuration interaction method. We discuss all non-negligible couplings between collective aggregate states, and provide compact formulae for their calculation. We calculate absorption spectra of molecular aggregate of carotenoids and identify significant band shifts as a result of inter-band coupling. The presence of inter-band coupling terms requires renormalization of the system–bath coupling with respect to standard formulation, but renormalization effects are found to be weak. We present detailed discussion of molecular dimer and calculate its time-resolved two-dimensional Fourier transformed spectra to find weak but noticeable effects of peak amplitude redistribution due to inter-band coupling.

  2. Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions.

    Science.gov (United States)

    Vosmeer, C Ruben; Kooi, Derk P; Capoferri, Luigi; Terpstra, Margreet M; Vermeulen, Nico P E; Geerke, Daan P

    2016-01-01

    Recently an iterative method was proposed to enhance the accuracy and efficiency of ligand-protein binding affinity prediction through linear interaction energy (LIE) theory. For ligand binding to flexible Cytochrome P450s (CYPs), this method was shown to decrease the root-mean-square error and standard deviation of error prediction by combining interaction energies of simulations starting from different conformations. Thereby, different parts of protein-ligand conformational space are sampled in parallel simulations. The iterative LIE framework relies on the assumption that separate simulations explore different local parts of phase space, and do not show transitions to other parts of configurational space that are already covered in parallel simulations. In this work, a method is proposed to (automatically) detect such transitions during the simulations that are performed to construct LIE models and to predict binding affinities. Using noise-canceling techniques and splines to fit time series of the raw data for the interaction energies, transitions during simulation between different parts of phase space are identified. Boolean selection criteria are then applied to determine which parts of the interaction energy trajectories are to be used as input for the LIE calculations. Here we show that this filtering approach benefits the predictive quality of our previous CYP 2D6-aryloxypropanolamine LIE model. In addition, an analysis is performed of the gain in computational efficiency that can be obtained from monitoring simulations using the proposed filtering method and by prematurely terminating simulations accordingly.

  3. Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene

    Science.gov (United States)

    Kleinschmidt, Martin; Marian, Christel M.; Waletzke, Mirko; Grimme, Stefan

    2009-01-01

    We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-β-carotenes (n =3, 5, 7, 9) and β-carotene (n =11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The B1u+ state constitutes the S1 state in the vertical absorption spectrum of mini-3-β-carotene but switches order with the 2 A1g- state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the B1u+ and B1u- states is observed whereas the 3 A1g- state is found to remain energetically above the optically bright B1u+ state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-β-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are presented. For β-carotene, where these transition

  4. Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene.

    Science.gov (United States)

    Kleinschmidt, Martin; Marian, Christel M; Waletzke, Mirko; Grimme, Stefan

    2009-01-28

    We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-beta-carotenes (n=3, 5, 7, 9) and beta-carotene (n=11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The (1)B(u) (+) state constitutes the S(1) state in the vertical absorption spectrum of mini-3-beta-carotene but switches order with the 2 (1)A(g) (-) state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the (1)B(u) (+) and (1)B(u) (-) states is observed whereas the 3 (1)A(g) (-) state is found to remain energetically above the optically bright (1)B(u) (+) state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-beta-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are

  5. Interaction of Fast Ions with Global Plasma Modes in the C-2 Field Reversed Configuration Experiment

    Science.gov (United States)

    Smirnov, Artem; Dettrick, Sean; Clary, Ryan; Korepanov, Sergey; Thompson, Matthew; Trask, Erik; Tuszewski, Michel

    2012-10-01

    A high-confinement operating regime [1] with plasma lifetimes significantly exceeding past empirical scaling laws was recently obtained by combining plasma gun edge biasing and tangential Neutral Beam Injection (NBI) in the C-2 field-reversed configuration (FRC) experiment [2, 3]. We present experimental and computational results on the interaction of fast ions with the n=2 rotational and n=1 wobble modes in the C-2 FRC. It is found that the n=2 mode is similar to quadrupole magnetic fields in its detrimental effect on the fast ion transport due to symmetry breaking. The plasma gun generates an inward radial electric field, thus stabilizing the n=2 rotational instability without applying the quadrupole magnetic fields. The resultant FRCs are nearly axisymmetric, which enables fast ion confinement. The NBI further suppresses the n=2 mode, improves the plasma confinement characteristics, and increases the plasma configuration lifetime [4]. The n=1 wobble mode has relatively little effect on the fast ion transport, likely due to the approximate axisymmetry about the displaced plasma column. [4pt] [1] M. Tuszewski et al., Phys. Rev. Lett. 108, 255008 (2012).[0pt] [2] M. Binderbauer et al., Phys. Rev. Lett. 105, 045003 (2010).[0pt] [3] H.Y. Guo et al., Phys. Plasmas 18, 056110 (2011).[0pt] [4] M. Tuszewski et al., Phys. Plasmas 19, 056108 (2012)

  6. Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces

    International Nuclear Information System (INIS)

    Barbatti, M.; Paier, J.; Lischka, H.

    2004-01-01

    Multireference configuration interaction with singles and doubles (MR-CISD) calculations have been performed for the optimization of conical intersections and stationary points on the ethylene excited-state energy surfaces using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Basis set dependence and the effect of various choices of reference spaces for the MR-CISD calculations have been investigated. The crossing seam between the S 0 and S 1 states has been explored in detail. This seam connects all conical intersections presently known for ethylene. Major emphasis has been laid on the hydrogen-migration path. Starting in the V state of twisted-orthogonal ethylene, a barrierless path to ethylidene was found. The feasibility of ethylidene formation will be important for the explanation of the relative yield of cis and trans H 2 elimination

  7. Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali

    2014-01-01

    Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems

  8. Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions

    International Nuclear Information System (INIS)

    Thompson, K.; Martinez, T.J.

    1999-01-01

    We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics

  9. Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

    Science.gov (United States)

    Scribano, Yohann; Lauvergnat, David M; Benoit, David M

    2010-09-07

    In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSCF/VCI description of the torsional frequency in methanol, even for a simple two-mode coupling expansion of the PES. Moreover, we demonstrate that a curvilinear formulation of the fast-VSCF/VCI scheme improves its speed by a factor of two and its accuracy by a factor of 3.

  10. Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei

    International Nuclear Information System (INIS)

    Horoi, M.; Gour, J. R.; Wloch, M.; Lodriguito, M. D.; Brown, B. A.; Piecuch, P.

    2007-01-01

    We compare coupled-cluster (CC) and configuration-interaction (CI) results for 56 Ni obtained in the pf-shell basis, focusing on practical CC approximations that can be applied to systems with dozens or hundreds of correlated fermions. The weight of the reference state and the strength of correlation effects are controlled by the gap between the f 7/2 orbit and the f 5/2 , p 3/2 , p 1/2 orbits. Independent of the gap, the CC method with 1p-1h and 2p-2h clusters and a noniterative treatment of 3p-3h clusters is as accurate as the more demanding CI approach truncated at the 4p-4h level

  11. Large-dimension configuration-interaction calculations of positron binding to the group-II atoms

    International Nuclear Information System (INIS)

    Bromley, M. W. J.; Mitroy, J.

    2006-01-01

    The configuration-interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e + Be, e + Mg, e + Ca, and e + Sr. These calculations were carried out in orbital spaces containing about 200 electron and 200 positron orbitals up to l=12. Despite the very large dimensions, the binding energy and annihilation rate converge slowly with l, and the final values do contain an appreciable correction obtained by extrapolating the calculation to the l→∞ limit. The binding energies were 0.00317 hartree for e + Be, 0.0170 hartree for e + Mg, 0.0189 hartree for e + Ca, and 0.0131 hartree for e + Sr

  12. Numerical study of canister filters with alternatives filter cap configurations

    Science.gov (United States)

    Mohammed, A. N.; Daud, A. R.; Abdullah, K.; Seri, S. M.; Razali, M. A.; Hushim, M. F.; Khalid, A.

    2017-09-01

    Air filtration system and filter play an important role in getting a good quality air into turbo machinery such as gas turbine. The filtration system and filter has improved the quality of air and protect the gas turbine part from contaminants which could bring damage. During separation of contaminants from the air, pressure drop cannot be avoided but it can be minimized thus helps to reduce the intake losses of the engine [1]. This study is focused on the configuration of the filter in order to obtain the minimal pressure drop along the filter. The configuration used is the basic filter geometry provided by Salutary Avenue Manufacturing Sdn Bhd. and two modified canister filter cap which is designed based on the basic filter model. The geometries of the filter are generated by using SOLIDWORKS software and Computational Fluid Dynamics (CFD) software is used to analyse and simulates the flow through the filter. In this study, the parameters of the inlet velocity are 0.032 m/s, 0.063 m/s, 0.094 m/s and 0.126 m/s. The total pressure drop produce by basic, modified filter 1 and 2 is 292.3 Pa, 251.11 Pa and 274.7 Pa. The pressure drop reduction for the modified filter 1 is 41.19 Pa and 14.1% lower compared to basic filter and the pressure drop reduction for modified filter 2 is 17.6 Pa and 6.02% lower compared to the basic filter. The pressure drops for the basic filter are slightly different with the Salutary Avenue filter due to limited data and experiment details. CFD software are very reliable in running a simulation rather than produces the prototypes and conduct the experiment thus reducing overall time and cost in this study.

  13. Neutron star equilibrium configurations within a fully relativistic theory with strong, weak, electromagnetic, and gravitational interactions

    International Nuclear Information System (INIS)

    Belvedere, Riccardo; Pugliese, Daniela; Rueda, Jorge A.; Ruffini, Remo; Xue, She-Sheng

    2012-01-01

    We formulate the equations of equilibrium of neutron stars taking into account strong, weak, electromagnetic, and gravitational interactions within the framework of general relativity. The nuclear interactions are described by the exchange of the σ, ω, and ρ virtual mesons. The equilibrium conditions are given by our recently developed theoretical framework based on the Einstein–Maxwell–Thomas–Fermi equations along with the constancy of the general relativistic Fermi energies of particles, the “Klein potentials”, throughout the configuration. The equations are solved numerically in the case of zero temperatures and for selected parameterizations of the nuclear models. The solutions lead to a new structure of the star: a positively charged core at supranuclear densities surrounded by an electronic distribution of thickness ∼ℏ/(m e c)∼10 2 ℏ/(m π c) of opposite charge, as well as a neutral crust at lower densities. Inside the core there is a Coulomb potential well of depth ∼m π c 2 /e. The constancy of the Klein potentials in the transition from the core to the crust, imposes the presence of an overcritical electric field ∼(m π /m e ) 2 E c , the critical field being E c =m e 2 c 3 /(eℏ). The electron chemical potential and the density decrease, in the boundary interface, until values μ e crust e core and ρ crust core . For each central density, an entire family of core–crust interface boundaries and, correspondingly, an entire family of crusts with different mass and thickness, exist. The configuration with ρ crust =ρ drip ∼4.3×10 11 gcm −3 separates neutron stars with and without inner crust. We present here the novel neutron star mass–radius for the especial case ρ crust =ρ drip and compare and contrast it with the one obtained from the traditional Tolman–Oppenheimer–Volkoff treatment.

  14. Simulations of two sedimenting-interacting spheres with different sizes and initial configurations using immersed boundary method

    Science.gov (United States)

    Liao, Chuan-Chieh; Hsiao, Wen-Wei; Lin, Ting-Yu; Lin, Chao-An

    2015-06-01

    Numerical investigations are carried out for the drafting, kissing and tumbling (DKT) phenomenon of two freely falling spheres within a long container by using an immersed-boundary method. The method is first validated with flows induced by a sphere settling under gravity in a small container for which experimental data are available. The hydrodynamic interactions of two spheres are then studied with different sizes and initial configurations. When a regular sphere is placed below the larger one, the duration of kissing decreases in pace with the increase in diameter ratio. On the other hand, the time duration of the kissing stage increases in tandem with the increase in diameter ratio as the large sphere is placed below the regular one, and there is no DKT interactions beyond threshold diameter ratio. Also, the gap between homogeneous spheres remains constant at the terminal velocity, whereas the gaps between the inhomogeneous spheres increase due to the differential terminal velocity.

  15. Study of MRI in stratified viscous plasma configuration

    Science.gov (United States)

    Carlevaro, Nakia; Montani, Giovanni; Renzi, Fabrizio

    2017-02-01

    We analyze the morphology of the magneto-rotational instability (MRI) for a stratified viscous plasma disk configuration in differential rotation, taking into account the so-called corotation theorem for the background profile. In order to select the intrinsic Alfvénic nature of MRI, we deal with an incompressible plasma and we adopt a formulation of the local perturbation analysis based on the use of the magnetic flux function as a dynamical variable. Our study outlines, as consequence of the corotation condition, a marked asymmetry of the MRI with respect to the equatorial plane, particularly evident in a complete damping of the instability over a positive critical height on the equatorial plane. We also emphasize how such a feature is already present (although less pronounced) even in the ideal case, restoring a dependence of the MRI on the stratified morphology of the gravitational field.

  16. Case studies in configuration control for redundant robots

    Science.gov (United States)

    Seraji, H.; Lee, T.; Colbaugh, R.; Glass, K.

    1989-01-01

    A simple approach to configuration control of redundant robots is presented. The redundancy is utilized to control the robot configuration directly in task space, where the task will be performed. A number of task-related kinematic functions are defined and combined with the end-effector coordinates to form a set of configuration variables. An adaptive control scheme is then utilized to ensure that the configuration variables track the desired reference trajectories as closely as possible. Simulation results are presented to illustrate the control scheme. The scheme has also been implemented for direct online control of a PUMA industrial robot, and experimental results are presented. The simulation and experimental results validate the configuration control scheme for performing various realistic tasks.

  17. Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra

    Science.gov (United States)

    Garnier, Romain; Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier

    2016-05-01

    A new variational algorithm called adaptive vibrational configuration interaction (A-VCI) intended for the resolution of the vibrational Schrödinger equation was developed. The main advantage of this approach is to efficiently reduce the dimension of the active space generated into the configuration interaction (CI) process. Here, we assume that the Hamiltonian writes as a sum of products of operators. This adaptive algorithm was developed with the use of three correlated conditions, i.e., a suitable starting space, a criterion for convergence, and a procedure to expand the approximate space. The velocity of the algorithm was increased with the use of a posteriori error estimator (residue) to select the most relevant direction to increase the space. Two examples have been selected for benchmark. In the case of H2CO, we mainly study the performance of A-VCI algorithm: comparison with the variation-perturbation method, choice of the initial space, and residual contributions. For CH3CN, we compare the A-VCI results with a computed reference spectrum using the same potential energy surface and for an active space reduced by about 90%.

  18. Evaluation of Early Ground Control Station Configurations for Interacting with a UAS Traffic Management (UTM) System

    Science.gov (United States)

    Dao, Arik-Quang V.; Martin, Lynne; Mohlenbrink, Christoph; Bienert, Nancy; Wolte, Cynthia; Gomez, Ashley; Claudatos, Lauren; Mercer, Joey

    2017-01-01

    The purpose of this paper is to report on a human factors evaluation of ground control station design concepts for interacting with an unmanned traffic management system. The data collected for this paper comes from recent field tests for NASA's Unmanned Traffic Management (UTM) project, and covers the following topics; workload, situation awareness, as well as flight crew communication, coordination, and procedures. The goal of this evaluation was to determine if the various software implementations for interacting with the UTM system can be described and classified into design concepts to provide guidance for the development of future UTM interfaces. We begin with a brief description of NASA's UTM project, followed by a description of the test range configuration related to a second development phase. We identified (post hoc) two classes in which the ground control stations could be grouped. This grouping was based on level of display integration. The analysis was exploratory and informal. It was conducted to compare ground stations across those two classes and against the aforementioned topics. Herein, we discuss the results.

  19. Magnetization reversal in magnetic dot arrays: Nearest-neighbor interactions and global configurational anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Van de Wiele, Ben [Department of Electrical Energy, Systems and Automation, Ghent University, Technologiepark 913, B-9052 Ghent-Zwijnaarde (Belgium); Fin, Samuele [Dipartimento di Fisica e Scienze della Terra, Università degli Studi di Ferrara, 44122 Ferrara (Italy); Pancaldi, Matteo [CIC nanoGUNE, E-20018 Donostia-San Sebastian (Spain); Vavassori, Paolo [CIC nanoGUNE, E-20018 Donostia-San Sebastian (Spain); IKERBASQUE, Basque Foundation for Science, E-48013 Bilbao (Spain); Sarella, Anandakumar [Physics Department, Mount Holyoke College, 211 Kendade, 50 College St., South Hadley, Massachusetts 01075 (United States); Bisero, Diego [Dipartimento di Fisica e Scienze della Terra, Università degli Studi di Ferrara, 44122 Ferrara (Italy); CNISM, Unità di Ferrara, 44122 Ferrara (Italy)

    2016-05-28

    Various proposals for future magnetic memories, data processing devices, and sensors rely on a precise control of the magnetization ground state and magnetization reversal process in periodically patterned media. In finite dot arrays, such control is hampered by the magnetostatic interactions between the nanomagnets, leading to the non-uniform magnetization state distributions throughout the sample while reversing. In this paper, we evidence how during reversal typical geometric arrangements of dots in an identical magnetization state appear that originate in the dominance of either Global Configurational Anisotropy or Nearest-Neighbor Magnetostatic interactions, which depends on the fields at which the magnetization reversal sets in. Based on our findings, we propose design rules to obtain the uniform magnetization state distributions throughout the array, and also suggest future research directions to achieve non-uniform state distributions of interest, e.g., when aiming at guiding spin wave edge-modes through dot arrays. Our insights are based on the Magneto-Optical Kerr Effect and Magnetic Force Microscopy measurements as well as the extensive micromagnetic simulations.

  20. A comparative study of behaviors of ventilated supercavities between experimental models with different mounting configurations

    International Nuclear Information System (INIS)

    Lee, Seung-Jae; Karn, Ashish; Arndt, Roger E A; Kawakami, Ellison

    2016-01-01

    Small-scale water tunnel experiments of the phenomenon of supercavitation can be carried out broadly using two different kinds of experimental models–in the first model (forward facing model, or FFM), the incoming flow first interacts with the cavitator at front, which is connected to the strut through a ventilation pipe. The second model could have the strut and the ventilation pipe preceding the cavitator (backward facing model, or BFM). This is the continuation of a water tunnel study of the effects of unsteady flows on axisymmetric supercavities. In this study, the unwanted effect of test model configuration on supercavity shape in periodic flows was explored through a comparison of FFM and BFM models. In our experiments, it was found that periodic gust flows have only a minimal effect on the maximum diameter and the cavity length can be shortened above a certain vertical velocity of periodic flows. These findings appear to be robust regardless of the model configuration. (paper)

  1. A comparative study of behaviors of ventilated supercavities between experimental models with different mounting configurations

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Seung-Jae; Karn, Ashish; Arndt, Roger E A [Saint Anthony Falls Laboratory, University of Minnesota (United States); Kawakami, Ellison, E-mail: hul94@snu.ac.kr, E-mail: ekawakami@mmm.com, E-mail: karn@umn.edu, E-mail: arndt001@umn.edu [3M Corporate Research Process Laboratory (United States)

    2016-08-15

    Small-scale water tunnel experiments of the phenomenon of supercavitation can be carried out broadly using two different kinds of experimental models–in the first model (forward facing model, or FFM), the incoming flow first interacts with the cavitator at front, which is connected to the strut through a ventilation pipe. The second model could have the strut and the ventilation pipe preceding the cavitator (backward facing model, or BFM). This is the continuation of a water tunnel study of the effects of unsteady flows on axisymmetric supercavities. In this study, the unwanted effect of test model configuration on supercavity shape in periodic flows was explored through a comparison of FFM and BFM models. In our experiments, it was found that periodic gust flows have only a minimal effect on the maximum diameter and the cavity length can be shortened above a certain vertical velocity of periodic flows. These findings appear to be robust regardless of the model configuration. (paper)

  2. Criticality in the configuration-mixed interacting boson model (1) $U(5)-\\hat{Q}(\\chi)\\cdot\\hat{Q}(\\chi)$ mixing

    CERN Document Server

    Hellemans, V; De Baerdemacker, S; Heyde, K

    2008-01-01

    The case of U(5)--$\\hat{Q}(\\chi)\\cdot\\hat{Q}(\\chi)$ mixing in the configuration-mixed Interacting Boson Model is studied in its mean-field approximation. Phase diagrams with analytical and numerical solutions are constructed and discussed. Indications for first-order and second-order shape phase transitions can be obtained from binding energies and from critical exponents, respectively.

  3. Work-related symptoms and checkstand configuration: an experimental study.

    Science.gov (United States)

    Harber, P; Bloswick, D; Luo, J; Beck, J; Greer, D; Peña, L F

    1993-07-01

    Supermarket checkers are known to be at risk of upper-extremity cumulative trauma disorders. Forty-two experienced checkers checked a standard "market basket" of items on an experimental checkstand. The counter height could be adjusted (high = 35.5, low = 31.5 inches), and the pre-scan queuing area length (between conveyor belt and laser scanner) could be set to "near" or "far" lengths. Each subject scanned under the high-near, high-far, low-near, and low-far conditions in random order. Seven ordinal symptom scales were used to describe comfort. Analysis showed that both counter height and queuing length had significant effects on symptoms. Furthermore, the height of the subject affected the degree and direction of the impact of the checkstand configuration differences. The study suggests that optimization of design may be experimentally evaluated, that modification of postural as well as frequency loading may be beneficial, and that adjustability for the individual may be advisable.

  4. Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

    Science.gov (United States)

    Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

    2017-08-01

    Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

  5. Gauge-Invariant Formulation of Time-Dependent Configuration Interaction Singles Method

    Directory of Open Access Journals (Sweden)

    Takeshi Sato

    2018-03-01

    Full Text Available We propose a gauge-invariant formulation of the channel orbital-based time-dependent configuration interaction singles (TDCIS method [Phys. Rev. A, 74, 043420 (2006], one of the powerful ab initio methods to investigate electron dynamics in atoms and molecules subject to an external laser field. In the present formulation, we derive the equations of motion (EOMs in the velocity gauge using gauge-transformed time-dependent, not fixed, orbitals that are equivalent to the conventional EOMs in the length gauge using fixed orbitals. The new velocity-gauge EOMs avoid the use of the length-gauge dipole operator, which diverges at large distance, and allows us to exploit computational advantages of the velocity-gauge treatment over the length-gauge one, e.g., a faster convergence in simulations with intense and long-wavelength lasers, and the feasibility of exterior complex scaling as an absorbing boundary. The reformulated TDCIS method is applied to an exactly solvable model of one-dimensional helium atom in an intense laser field to numerically demonstrate the gauge invariance. We also discuss the consistent method for evaluating the time derivative of an observable, which is relevant, e.g., in simulating high-harmonic generation.

  6. Optimizing Sparse Matrix-Multiple Vectors Multiplication for Nuclear Configuration Interaction Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Aktulga, Hasan Metin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Buluc, Aydin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2014-08-14

    Obtaining highly accurate predictions on the properties of light atomic nuclei using the configuration interaction (CI) approach requires computing a few extremal Eigen pairs of the many-body nuclear Hamiltonian matrix. In the Many-body Fermion Dynamics for nuclei (MFDn) code, a block Eigen solver is used for this purpose. Due to the large size of the sparse matrices involved, a significant fraction of the time spent on the Eigen value computations is associated with the multiplication of a sparse matrix (and the transpose of that matrix) with multiple vectors (SpMM and SpMM-T). Existing implementations of SpMM and SpMM-T significantly underperform expectations. Thus, in this paper, we present and analyze optimized implementations of SpMM and SpMM-T. We base our implementation on the compressed sparse blocks (CSB) matrix format and target systems with multi-core architectures. We develop a performance model that allows us to understand and estimate the performance characteristics of our SpMM kernel implementations, and demonstrate the efficiency of our implementation on a series of real-world matrices extracted from MFDn. In particular, we obtain 3-4 speedup on the requisite operations over good implementations based on the commonly used compressed sparse row (CSR) matrix format. The improvements in the SpMM kernel suggest we may attain roughly a 40% speed up in the overall execution time of the block Eigen solver used in MFDn.

  7. A deterministic alternative to the full configuration interaction quantum Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta [University of California, Berkeley, Berkeley, California 94720 (United States)

    2016-07-28

    Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr{sub 2} molecule. We demonstrate for systems like Cr{sub 2} that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C{sub 2}.

  8. Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

    International Nuclear Information System (INIS)

    Suo, Bingbing; Yu, Yan-Mei; Han, Huixian

    2015-01-01

    We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths

  9. Exponentially more precise quantum simulation of fermions in the configuration interaction representation

    Science.gov (United States)

    Babbush, Ryan; Berry, Dominic W.; Sanders, Yuval R.; Kivlichan, Ian D.; Scherer, Artur; Wei, Annie Y.; Love, Peter J.; Aspuru-Guzik, Alán

    2018-01-01

    We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require \\widetilde{{ O }}(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires \\widetilde{{ O }}(η ) qubits, where η \\ll N is the number of electrons in the molecule of interest. We show that the gate count of our algorithm scales at most as \\widetilde{{ O }}({η }2{N}3t).

  10. Vortex configuration and vortex-vortex interaction in nano-structured superconductors

    International Nuclear Information System (INIS)

    Kato, Masaru; Niwa, Yuhei; Suematsu, Hisataka; Ishida, Takekazu

    2012-01-01

    We study the vortex structures and quasi-particle structures in nano-structured superconductors. We used the Bogoliubov-de Gennes equation and the finite element method and obtained stable magnetic flux structures and the quasi-particle states. We found the vortex configurations are affected by the interference of the quasi-particle bound states around the vortices. In order to clarify the interference between the quasi-particle wave-functions around two vortices we have developed a numerical method using the elliptic coordinates and the Mathieu functions. We apply this method to two singly quantized vortex state in a conventional s-wave superconductor and a pair of half-quantum vortices in a chiral p-wave superconductor.

  11. Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2016-04-21

    An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.

  12. Management functions, issues, and configuration alternatives: TO support a transportation management configuration study: [Final report

    International Nuclear Information System (INIS)

    1987-01-01

    The Office of Civilian Radioactive Waste Management (OCRWM) of the Department of Energy (DOE) is responsible for the safe transporation and disposal of spent nuclear fuel from utility-owned nuclear power generation reactors and high-level radioactive waste from both defense and civilian generators to long-term storage repositories. Given the volume, duration, and sensitivity of the operation, DOE is seeking not only the safest and best transportation system but also the most effective and resource-efficient management concept. Within the general guidelines of the Nuclear Waste Policy Act (NWPA) of 1982 calling for the fullest possible use of private industry contracts, this study examines the technical and administrative functions as well as the key issues to be addressed in the formation of a management structure. In order to stand alone as a comprehensive treatment of the total requirement, the material contained in many seperate and sometimes divergent DOE/OCRWM documents was evaluated and is compiled here. An attempt was made to succinctly define the nature of the problem, the objectives and scope of both the operating and management systems, and then to dissect the functions required in order to meet the objectives and operating functions are listed and described

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

    DEFF Research Database (Denmark)

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

    2008-01-01

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

  14. Large-scale parallel configuration interaction. I. Nonrelativisticand scalar-relativistic general active space implementationwith application to (Rb-Ba)+

    DEFF Research Database (Denmark)

    Knecht, Stefan; Jensen, Hans Jørgen Aagaard; Fleig, Timo

    2008-01-01

    We present a parallel implementation of a string-driven general active space configuration interaction program for nonrelativistic and scalar-relativistic electronic-structure calculations. The code has been modularly incorporated in the DIRAC quantum chemistry program package. The implementation...

  15. Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

    Science.gov (United States)

    Klinkusch, Stefan; Tremblay, Jean Christophe

    2016-05-14

    In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

  16. Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

    Energy Technology Data Exchange (ETDEWEB)

    Klinkusch, Stefan; Tremblay, Jean Christophe [Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany)

    2016-05-14

    In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

  17. An atomistic geometrical model of the B-DNA configuration for DNA-radiation interaction simulations

    Science.gov (United States)

    Bernal, M. A.; Sikansi, D.; Cavalcante, F.; Incerti, S.; Champion, C.; Ivanchenko, V.; Francis, Z.

    2013-12-01

    In this paper, an atomistic geometrical model for the B-DNA configuration is explained. This model accounts for five organization levels of the DNA, up to the 30 nm chromatin fiber. However, fragments of this fiber can be used to construct the whole genome. The algorithm developed in this work is capable to determine which is the closest atom with respect to an arbitrary point in space. It can be used in any application in which a DNA geometrical model is needed, for instance, in investigations related to the effects of ionizing radiations on the human genetic material. Successful consistency checks were carried out to test the proposed model. Catalogue identifier: AEPZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPZ_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.: 1245 No. of bytes in distributed program, including test data, etc.: 6574 Distribution format: tar.gz Programming language: FORTRAN. Computer: Any. Operating system: Multi-platform. RAM: 2 Gb Classification: 3. Nature of problem: The Monte Carlo method is used to simulate the interaction of ionizing radiation with the human genetic material in order to determine DNA damage yields per unit absorbed dose. To accomplish this task, an algorithm to determine if a given energy deposition lies within a given target is needed. This target can be an atom or any other structure of the genetic material. Solution method: This is a stand-alone subroutine describing an atomic-resolution geometrical model of the B-DNA configuration. It is able to determine the closest atom to an arbitrary point in space. This model accounts for five organization levels of the human genetic material, from the nucleotide pair up to the 30 nm chromatin fiber. This subroutine carries out a series of coordinate transformations

  18. Light-matter interaction in the strong coupling regime: configurations, conditions, and applications.

    Science.gov (United States)

    Dovzhenko, D S; Ryabchuk, S V; Rakovich, Yu P; Nabiev, I R

    2018-02-22

    Resonance interaction between a molecular transition and a confined electromagnetic field can reach the coupling regime where coherent exchange of energy between light and matter becomes reversible. In this case, two new hybrid states separated in energy are formed instead of independent eigenstates, which is known as Rabi splitting. This modification of the energy spectra of the system offers new possibilities for controlled impact on various fundamental properties of coupled matter (such as the rate of chemical reactions and the conductivity of organic semiconductors). To date, the strong coupling regime has been demonstrated in many configurations under different ambient conditions. However, there is still no comprehensive approach to determining parameters for achieving the strong coupling regime for a wide range of practical applications. In this review, a detailed analysis of various systems and corresponding conditions for reaching strong coupling is carried out and their advantages and disadvantages, as well as the prospects for application, are considered. The review also summarizes recent experiments in which the strong coupling regime has led to new interesting results, such as the possibility of collective strong coupling between X-rays and matter excitation in a periodic array of Fe isotopes, which extends the applications of quantum optics; a strong amplification of the Raman scattering signal from a coupled system, which can be used in surface-enhanced and tip-enhanced Raman spectroscopy; and more efficient second-harmonic generation from the low polaritonic state, which is promising for nonlinear optics. The results reviewed demonstrate great potential for further practical applications of strong coupling in the fields of photonics (low-threshold lasers), quantum communications (switches), and biophysics (molecular fingerprinting).

  19. A nanoscale study of charge extraction in organic solar cells: the impact of interfacial molecular configurations.

    Science.gov (United States)

    Tang, Fu-Ching; Wu, Fu-Chiao; Yen, Chia-Te; Chang, Jay; Chou, Wei-Yang; Gilbert Chang, Shih-Hui; Cheng, Horng-Long

    2015-01-07

    In the optimization of organic solar cells (OSCs), a key problem lies in the maximization of charge carriers from the active layer to the electrodes. Hence, this study focused on the interfacial molecular configurations in efficient OSC charge extraction by theoretical investigations and experiments, including small molecule-based bilayer-heterojunction (sm-BLHJ) and polymer-based bulk-heterojunction (p-BHJ) OSCs. We first examined a well-defined sm-BLHJ model system of OSC composed of p-type pentacene, an n-type perylene derivative, and a nanogroove-structured poly(3,4-ethylenedioxythiophene) (NS-PEDOT) hole extraction layer. The OSC with NS-PEDOT shows a 230% increment in the short circuit current density compared with that of the conventional planar PEDOT layer. Our theoretical calculations indicated that small variations in the microscopic intermolecular interaction among these interfacial configurations could induce significant differences in charge extraction efficiency. Experimentally, different interfacial configurations were generated between the photo-active layer and the nanostructured charge extraction layer with periodic nanogroove structures. In addition to pentacene, poly(3-hexylthiophene), the most commonly used electron-donor material system in p-BHJ OSCs was also explored in terms of its possible use as a photo-active layer. Local conductive atomic force microscopy was used to measure the nanoscale charge extraction efficiency at different locations within the nanogroove, thus highlighting the importance of interfacial molecular configurations in efficient charge extraction. This study enriches understanding regarding the optimization of the photovoltaic properties of several types of OSCs by conducting appropriate interfacial engineering based on organic/polymer molecular orientations. The ultimate power conversion efficiency beyond at least 15% is highly expected when the best state-of-the-art p-BHJ OSCs are combined with present arguments.

  20. Theoretical studies of molecular interactions

    Energy Technology Data Exchange (ETDEWEB)

    Lester, W.A. Jr. [Univ. of California, Berkeley (United States)

    1993-12-01

    This research program is directed at extending fundamental knowledge of atoms and molecules including their electronic structure, mutual interaction, collision dynamics, and interaction with radiation. The approach combines the use of ab initio methods--Hartree-Fock (HF) multiconfiguration HF, configuration interaction, and the recently developed quantum Monte Carlo (MC)--to describe electronic structure, intermolecular interactions, and other properties, with various methods of characterizing inelastic and reaction collision processes, and photodissociation dynamics. Present activity is focused on the development and application of the QMC method, surface catalyzed reactions, and reorientation cross sections.

  1. Fish-robot interactions in a free-swimming environment: Effects of speed and configuration of robots on live fish

    Science.gov (United States)

    Butail, Sachit; Polverino, Giovanni; Phamduy, Paul; Del Sette, Fausto; Porfiri, Maurizio

    2014-03-01

    We explore fish-robot interactions in a comprehensive set of experiments designed to highlight the effects of speed and configuration of bioinspired robots on live zebrafish. The robot design and movement is inspired by salient features of attraction in zebrafish and includes enhanced coloration, aspect ratio of a fertile female, and carangiform/subcarangiformlocomotion. The robots are autonomously controlled to swim in circular trajectories in the presence of live fish. Our results indicate that robot configuration significantly affects both the fish distance to the robots and the time spent near them.

  2. Configuration Management

    International Nuclear Information System (INIS)

    Morcos, A.; Taylor, H. S.

    1989-01-01

    This paper will briefly discuss the reason for and content of configuration management both for new plants and, when adapted, for older plants. It will then address three types of activities a utility may undertake as part of a nuclear CAM program and with which Sargent and Leyden has been actively involved. The first activity is a methodology for preparing design-basis documentation. The second is the identification of essential data required to be kept by the utility in support of the operation of a nuclear plant. The third activity is a computerized classification system of plant components, allowing ready identification of plant functional and physical characteristics. Plant configuration documentation describes plant components, the ways they arranged to interact, and the ways they are enabled to interact. Configuration management, on the other hand, is more than the control of such documentation. It is a dynamic process for ensuring that a plant configuration meets all relevant requirements for safety and economy, even while the configuration changes and even while the requirements change. Configuration management for a nuclear plant is so complex that it must be implemented in phases and modules. It takes advantage of and integrates existing programs. Managing complexity and streamlining the change process become important additional objectives of configuration management. The example activities fulfill essential goals of an overall CAM program: definition of design baseline, definition of essential plant data, and classification of plant components

  3. Interactive effects of size, contrast, intensity and configuration of background objects in evoking disruptive camouflage in cuttlefish.

    Science.gov (United States)

    Chiao, Chuan-Chin; Chubb, Charles; Hanlon, Roger T

    2007-07-01

    Disruptive body coloration is a primary camouflage tactic of cuttlefish. Because rapid changeable coloration of cephalopods is guided visually, we can present different visual backgrounds (e.g., computer-generated, two-dimensional prints) and video record the animal's response by describing and grading its body pattern. We showed previously that strength of cuttlefish disruptive patterning depends on the size, contrast, and density of discrete light elements on a homogeneous dark background. Here we report five experiments on the interactions of these and other features. Results show that Weber contrast of light background elements is--in combination with element size--a powerful determinant of disruptive response strength. Furthermore, the strength of disruptive patterning decreases with increasing mean substrate intensity (with other factors held constant). Interestingly, when element size, Weber contrast and mean substrate intensity are kept constant, strength of disruptive patterning depends on the configuration of clusters of small light elements. This study highlights the interactions of multiple features of natural microhabitats that directly influence which camouflage pattern a cuttlefish will choose.

  4. Snowflake divertor configuration studies for NSTX-Upgrade

    International Nuclear Information System (INIS)

    Soukhanovskii, V.A.

    2011-01-01

    Snowflake divertor experiments in NSTX provide basis for PMI development toward NSTX-Upgrade. Snowflake configuration formation was followed by radiative detachment. Significant reduction of steady-state divertor heat flux observed in snowflake divertor. Impulsive heat loads due to Type I ELMs are partially mitigated in snowflake divertor. Magnetic control of snowflake divertor configuration is being developed. Plasma material interface development is critical for NSTX-U success. Four divertor coils should enable flexibility in boundary shaping and control in NSTX-U. Snowflake divertor experiments in NSTX provide good basis for PMI development in NSTX-Upgrade. FY 2009-2010 snowflake divertor experiments in NSTX: (1) Helped understand control of magnetic properties; (2) Core H-mode confinement unchanged; (3) Core and edge carbon concentration reduced; and (4) Divertor heat flux significantly reduced - (a) Steady-state reduction due to geometry and radiative detachment, (b) Encouraging results for transient heat flux handling, (c) Combined with impurity-seeded radiative divertor. Outlook for snowflake divertor in NSTX-Upgrade: (1) 2D fluid modeling of snowflake divertor properties scaling - (a) Edge and divertor transport, radiation, detachment threshold, (b) Compatibility with cryo-pump and lithium conditioning; (2) Magnetic control development; and (3) PFC development - PFC alignment and PFC material choice.

  5. Experimental studies of field-reversed configuration translation

    Energy Technology Data Exchange (ETDEWEB)

    Rej, D.J.; Armstrong, W.T.; Chrien, R.E.; Klingner, P.L.; Linford, R.K.; McKenna, K.F.; Sherwood, E.G.; Siemon, R.E.; Tuszewski, M.; Milroy, R.D.

    1986-03-01

    In the FRX-C/T experiment (Proceedings of the 9th Symposium for Engineering Problems of Fusion Research (IEEE, New York, 1981), p. 1751), field-reversed configuration (FRC) plasmas have been formed in, and launched from, a field-reversed theta-pinch source and subsequently trapped in an adjacent confinement region. No destructive instabilities or enhanced losses of poloidal flux, particles, or thermal energy are observed for FRC total trajectories of up to 16 m. The observed translation dynamics agree with two-dimensional magnetohydrodynamic (MHD) simulations. When translated into reduced external magnetic fields, FRC's are observed to accelerate, expand, and cool in partial agreement with adiabatic theory. The plasmas reflect from an external mirror and after each reflection, the axial kinetic energy is reduced by approximately 50%. Because of this reduction, FRC's are readily trapped without the need of pulsed gate magnet coils.

  6. Critical comparison between equation of motion-Green's function methods and configuration interaction methods: analysis of methods and applications

    International Nuclear Information System (INIS)

    Freed, K.F.; Herman, M.F.; Yeager, D.L.

    1980-01-01

    A description is provided of the common conceptual origins of many-body equations of motion and Green's function methods in Liouville operator formulations of the quantum mechanics of atomic and molecular electronic structure. Numerical evidence is provided to show the inadequacies of the traditional strictly perturbative approaches to these methods. Nonperturbative methods are introduced by analogy with techniques developed for handling large configuration interaction calculations and by evaluating individual matrix elements to higher accuracy. The important role of higher excitations is exhibited by the numerical calculations, and explicit comparisons are made between converged equations of motion and configuration interaction calculations for systems where a fundamental theorem requires the equality of the energy differences produced by these different approaches. (Auth.)

  7. Patterns in the Pythagorean Configuration and Some Extensions: The Power of Interactive Geometry Software

    Science.gov (United States)

    Contreras, José

    2015-01-01

    In this paper I describe classroom experiences with pre-service secondary mathematics teachers (PSMTs) investigating and extending patterns embedded in the Pythagorean configuration. This geometric figure is a fruitful source of mathematical tasks to help students, including PSMTs, further develop habits of mind such as visualization,…

  8. Configuration interaction effect on open M shell Fe and Ni LTE spectral opacities, Rosseland and Planck means

    International Nuclear Information System (INIS)

    Gilles, D; Busquet, M; Gilleron, F; Pain, J-C; Klapisch, M

    2016-01-01

    We have recently shown that iron and nickel open M-shell opacity spectra, up to Δn = 2 are very sensitive to Configuration Interaction (CI) treatments at temperature around 15 eV and for various densities. To do so we had compared extensive CI calculations obtained with two opacity codes HULLAC-v9 and SCO-RCG. In this work we extend these comparisons to a first evaluation of CI effects on Rosseland and Planck means. (paper)

  9. Alecto 2 - interaction studies

    International Nuclear Information System (INIS)

    Brunet, J.P.; Clouet d'Orval, Ch.; Mougniot, J.C.; Penet, F.

    1965-01-01

    Weak interactions were experimentally studies with the tank of the critical assembly Alecto II and one, two or three bottles containing solutions of various concentrations. In particular, was studied the validity of certain classical assumptions, shielding effects, screening and semi-reflexion effects, importance of thermal coupling. The method of the 'k eff , solid angle' is shown to apply to such a system. The determination by divergence and pulsed neutron technique of the reactivity related to a millimeter of solution level affords the obtention of critical heights in terms of reactivity. (authors) [fr

  10. Experimental and theoretical study of the hyperfine structure in the lower configurations in 45Sc II

    International Nuclear Information System (INIS)

    Villemoes, P.; van Leeuwen, R.; Arnesen, A.; Heijkenskjoeld, F.; Kastberg, A.; Larsson, M.O.; Kotochigova, S.A.

    1992-01-01

    We have measured the hyperfine structure (hfs) of 12 levels in the configurations 3d4s, 3d 2 , and 3d4p in singly ionized scandium by collinear fast-ion-beam--laser spectroscopy. The hfs of the four levels in the configuration 3d4s has to our knowledge not been measured before. From these levels the ions were excited to levels in the 3d4p configuration by the frequency-doubled output of a ring dye laser with an intracavity mounted LiIO 3 crystal. Levels in the 3d 2 configuration were excited to levels in the 3d4p configuration with visible laser light. The resulting magnetic dipole (A) and electric quadrupole (B) hfs constants are analyzed in Sandars-Beck effective-operator formalism. The multiconfiguration Dirac-Fock method has been used to calculate the hfs constants for levels in the configurations 3d4s, 3d5s, 3d6s, 3d 2 , and 3d4p. Within the framework of the configuration-interaction method, an approach is presented for the calculation of the core polarization, which uses a virtual basis set localized inside the core. For all levels, this approach gives better results compared to previously published calculations

  11. Lifestyles, spatial configurations and quality of life in daily travel: an explorative simulation study

    NARCIS (Netherlands)

    Ritsema van Eck, J.; Burghouwt, G.; Dijst, M.

    2005-01-01

    The aim of this study is to compare a number of local spatial configurations of land use and transport facilities in a Dutch new town to address the question what impact these configurations have on the quality of life of different population categories. The results suggest that concentrating

  12. Global characteristics of atomic spectra and their use for the analysis of spectra. IV. Configuration interaction effects

    International Nuclear Information System (INIS)

    Kucas, S.; Jonauskas, V.; Karazija, R.

    1997-01-01

    For pt.III see ibid., vol.52, p.639, 1995. Changes of the moments of atomic spectrum due to configuration interaction (CI), the CI strength, the average shift of the energy of a level due to its interaction with all levels of distant configuration and other global characteristics of CI effects in atoms are systematised and their expressions presented. The results of the calculation of those characteristics for the energy level spectra of the 3s3p 3 + 3s 2 3p3d configurations in Si isoelectronic series, 3p 5 3d N + 3p 6 3d N-2 4p + 3p 6 3d N-2 4f (N = 5, 6, 7, 8) in Cr, Mn, Fe and Co isoelectronic series, ns 2 np N + np N+2 at n = 2 - 5 and N = 2 - 4 in neutral atoms as well as for the characteristic emission spectra corresponding to the 3p 5 3d 9 + 3d 7 4p → 3d 8 transitions as well as for the Auger M 4.3 N 1 N 2.3 spectra in Kr and N 4.5 O 1 O 2.3 in Xe are given and compared with the same characteristics of the more complete experimental spectra. (orig.)

  13. Nanomechanics modeling of carbon nanotubes interacting with surfaces in various configurations

    Science.gov (United States)

    Wu, Yu-Chiao

    Carbon nanotubes (CNTs) have been widely used as potential components in reported nanoelectromechanical (NEM) devices due to their excellent mechanical and electrical properties. This thesis models the experiments by the continuum mechanics in two distinct scenarios. In the first situation, measurements are made of CNT configurations after manipulations. Modeling is then used to determine the interfacial properties during the manipulation which led to the observed configuration. This technique is used to determine the shear stress between a SWNT bundle and other materials. During manipulation, a SWNT bundle slipped on two micro-cantilevers. According to the slack due to the slippage after testing and the device configuration, the shear stress between a SWNT bundle and other materials can be determined. In another model, the work of adhesion was determined on two accidentally fabricated devices. Through the configuration of two SWNT adhered bundles and the force-distance curves measured by an atomic force microscope (AFM), modeling was used to determine the work of adhesion between two bundles and the shear stress at the SWNT-substrate interface. In the second situation, modeling is used in a more traditional fashion to make theoretical predictions as to how a device will operate. Using this technique, the actuation mechanism of a single-trench SWNT-based switch was investigated. During the actuation, the deflection-induced tension causes the SWNT bundle to slip on both platforms and to be partially peeled from two side recessed electrodes. These effects produce a slack which reduces the threshold voltages subsequent to the first actuation. The result shows excellent agreement between the theory and the measurement. Furthermore, the operation of a double-trenched SWNT-based switch was investigated. A slack is produced in the 1st actuated trench region by the slip and peeling effects. This slack reduces the 2nd actuation voltage in the neighbor trench. Finally, the

  14. Speech perception with mono- and quadrupolar electrode configurations: a crossover study.

    NARCIS (Netherlands)

    Mens, L.H.M.; Berenstein, C.K.

    2005-01-01

    OBJECTIVE: To study the effect of two multipolar electrode configurations on speech perception, pitch perception, and the intracochlear electrical field. STUDY DESIGN: Crossover design; within subject. SETTING: Tertiary referral center. PATIENTS: Eight experienced adult cochlear implant users.

  15. Analysis of the half-projected Hartree--Fock function: density matrix, natural orbitals, and configuration interaction equivalence

    International Nuclear Information System (INIS)

    Smeyers, Y.G.; Delgado-Barrio, G.

    1976-01-01

    The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized

  16. Computational parametric study of an impinging jet in a cross-flow configuration for electronics cooling applications

    International Nuclear Information System (INIS)

    Larraona, Gorka S.; Rivas, Alejandro; Antón, Raúl; Ramos, Juan Carlos; Pastor, Ignacio; Moshfegh, Bahram

    2013-01-01

    A parametric study based on design of experiments (DoE) techniques was carried out by computational simulation in order to evaluate the effect that design parameters have on heat transfer and pressure loss of an impinging jet in a cross-flow configuration. The main effects of each parameter and the interactions between parameters were analyzed in detail through the Response Surface Methodology (RSM). Additionally, the potential of the impinging jet in a cross-flow configuration was assessed by calculating the optimal values of the parameters and comparing the cooling efficiency of the resulting configuration with the efficiency of the conventional cross-flow configuration. It was found that the degree to which the average heat transfer coefficient is enhanced as the result of adding an impinging jet depends on the height of the cooled component. Specifically, it was found that the higher the component, the more significant the enhancement. -- Highlights: ► Five design parameters of an impinging jet in a cross-flow (IJCF) have been considered. ► Channel and jet velocities are found to be the most influential parameters. ► Significant interactions exist between some of the parameters. ► Larger cooling efficiency is achieved with the IJCF compared to the cross-flow solely. ► The enhancement obtained with the IJCF depends on the height of the component

  17. Ab initio configuration interaction description of excitation energy transfer between closely packed molecules

    International Nuclear Information System (INIS)

    Fink, R.F.; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B.

    2008-01-01

    We present new, generally applicable protocols for the computation of the coupling parameter, J, of excitation energy transfer with quantum chemical ab initio methods. The protocols allow to select the degree of approximation and computational demand such that they are applicable for realistic systems and still allow to control the quality of the approach. We demonstrate the capabilities of the different protocols using the CO dimer as a first example. Correlation effects are found to scale J by a factor of about 0.7 which is in good agreement to earlier results obtained for the ethene dimer. The various levels of the protocol allow to assess the influence of ionic configurations and the polarisation within the dimer. Further, the interplay between the Foerster and Dexter contribution to J is investigated. The computations also show error compensation within approximations that are widely used for extended systems as in particular the transition density cube method

  18. Ab initio configuration interaction description of excitation energy transfer between closely packed molecules

    Energy Technology Data Exchange (ETDEWEB)

    Fink, R.F. [University of Wuerzburg, Institute of Organic Chemistry, Am Hubland, D-97074 Wuerzburg (Germany)], E-mail: reinhold.fink@rub.de; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B. [University of Wuerzburg, Institute of Organic Chemistry, Am Hubland, D-97074 Wuerzburg (Germany)

    2008-01-29

    We present new, generally applicable protocols for the computation of the coupling parameter, J, of excitation energy transfer with quantum chemical ab initio methods. The protocols allow to select the degree of approximation and computational demand such that they are applicable for realistic systems and still allow to control the quality of the approach. We demonstrate the capabilities of the different protocols using the CO dimer as a first example. Correlation effects are found to scale J by a factor of about 0.7 which is in good agreement to earlier results obtained for the ethene dimer. The various levels of the protocol allow to assess the influence of ionic configurations and the polarisation within the dimer. Further, the interplay between the Foerster and Dexter contribution to J is investigated. The computations also show error compensation within approximations that are widely used for extended systems as in particular the transition density cube method.

  19. Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk; Ridley, Trevor, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland (United Kingdom); Hoffmann, Søren Vrønning, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu; Jones, Nykola C., E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Coreno, Marcello, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [CNR-IMIP, Montelibretti, c/o Laboratorio Elettra, Trieste (Italy); Simone, Monica de, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [CNR-IOM Laboratorio TASC, Trieste (Italy); Grazioli, Cesare [CNR-IOM Laboratorio TASC, Trieste (Italy); Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste (Italy); Zhang, Teng [Department of Physics and Astronomy, University of Uppsala, Uppsala (Sweden); and others

    2015-10-28

    New photoelectron, ultraviolet (UV), and vacuum UV (VUV) spectra have been obtained for bromobenzene by synchrotron study with higher sensitivity and resolution than previous work. This, together with use of ab initio calculations with both configuration interaction and time dependent density functional theoretical methods, has led to major advances in interpretation. The VUV spectrum has led to identification of a considerable number of Rydberg states for the first time. The Franck-Condon (FC) analyses including both hot and cold bands lead to identification of the vibrational structure of both ionic and electronically excited states including two Rydberg states. The UV onset has been interpreted in some detail, and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. In a similar way, the 6 eV absorption band which is poorly resolved is analysed in terms of the presence of two ππ* states of {sup 1}A{sub 1} (higher oscillator strength) and {sup 1}B{sub 2} (lower oscillator strength) symmetries, respectively. The detailed analysis of the vibrational structure of the 2{sup 2}B{sub 1} ionic state is particularly challenging, and the best interpretation is based on equation-of-motion-coupled cluster with singles and doubles computations. A number of equilibrium structures of the ionic and singlet excited states show that the molecular structure is less subject to variation than corresponding studies for iodobenzene. The equilibrium structures of the 3b{sub 1}3s and 6b{sub 2}3s (valence shell numbering) Rydberg states have been obtained and compared with the corresponding ionic limit structures.

  20. Novel target configurations for selective ionization state studies in molybdenum

    International Nuclear Information System (INIS)

    Ilcisin, K.J.; Feldman, U.; Schwob, J.L.; Wouters, A.; Suckewer, S.; Princeton Univ., NJ

    1990-03-01

    Details of experiments aimed at achieving low ionization state selectivity in molybdenum are presented. Targets are excited with a 10 J CO 2 laser and the resultant VUV spectrum (300--700 Angstrom) has been studied. Combinations of focal spot size, target depth, and target geometries are compared. Simple attenuation of energy is shown not to vary ionization stage composition significantly. Experiments conducted with grazing incidence targets result only in a hot plasma. Modular targets with cooling cylinders of various radii demonstrated good selectivity of the ionization states, but with low absolute signals. Finally, results from combinations of focal spot adjustment and radiative cooling illustrate increased control over desired plasma temperature and density for spectroscopic studies of molybdenum. 7 refs., 14 figs

  1. Studies of the magnetic configuration of an l=2 stellarator

    International Nuclear Information System (INIS)

    Fedyanin, O.I.

    1975-05-01

    The first part of this report describes a computational study of the effect of first and second order resonances on an l = 2 stellarator, taking as model the PROTO-CLEO experiment. The magnetic surfaces are computed in each case and the break up shown. The second part of the report deals with measurements made with an electron beam on the PROTO-CLEO l = 2 stellarator. The magnetic surfaces are measured by means of a movable probe which intercepts the beams. It is shown that the form of the surfaces, particularly near the separatrix, is sensitive to quite small perturbations of a resonant type. (author)

  2. Interactive ultrasonic field simulations for complex non-destructive testing configurations

    International Nuclear Information System (INIS)

    Chouh, Hamza

    2016-01-01

    In order to fulfill increasing reliability and safety requirements, non-destructive testing techniques are constantly evolving and so does their complexity. Consequently, simulation is an essential part of their design. We developed a tool for the simulation of the ultrasonic field radiated by any planar probes into non-destructive testing configurations involving meshed geometries without prominent edges, isotropic and anisotropic, homogeneous and heterogeneous materials, and wave trajectories that can include reflections and transmissions. We approximate the ultrasonic wave fronts by using polynomial interpolators that are local to ultrasonic ray pencils. They are obtained using a surface research algorithm based on pencil tracing and successive subdivisions. Their interpolators enable the computation of the necessary quantities for the impulse responses on each point of a sampling of the transducer surface that fulfills the Shannon criterion. By doing so, we can compute a global impulse response which, when convolved with the excitation signal of the transducer, results in the ultrasonic field. The usage of task parallelism and of SIMD instructions on the most computationally expensive steps yields an important performance boost. Finally, we developed a tool for progressive visualization of field images. It benefits from an image reconstruction technique and schedules field computations in order to accelerate convergence towards the final image. (author) [fr

  3. A nautical study of towed marine seismic streamer cable configurations

    Energy Technology Data Exchange (ETDEWEB)

    Pedersen, Egil

    1996-12-31

    This study concerns marine seismic surveying and especially the towed in-sea hardware which is dominated by recording cables (streamers) that are extremely long compared to their diameter, neutrally buoyant and depth controlled. The present work aims to examine the operations from a nautical viewpoint, and the final objective is to propose improvements to the overall efficiency of marine seismic operations. Full-scale data were gathered from seismic vessels in order to identify which physical parameters affect the dynamic motion of the towing vessel and its in-sea hardware. Experimental test programmes have been carried out, and data bases with the hydrodynamic characteristics of the test equipment have been established at speeds comparable to those used in seismic operations. A basic analysis tool to provide dynamic simulations of a seismic streamer cable has been developed by tailoring the computer program system Riflex, and the validation and accuracy of this modified Riflex system are evaluated by performing uncertainty analyses of measurements and computations. Unexpected, low-frequency depth motions in towed seismic streamer cables occasionally take place when seismic data are being acquired. The phenomenon is analysed and discussed. 99 refs., 116 figs., 5 tabs.

  4. A nautical study of towed marine seismic streamer cable configurations

    Energy Technology Data Exchange (ETDEWEB)

    Pedersen, Egil

    1997-12-31

    This study concerns marine seismic surveying and especially the towed in-sea hardware which is dominated by recording cables (streamers) that are extremely long compared to their diameter, neutrally buoyant and depth controlled. The present work aims to examine the operations from a nautical viewpoint, and the final objective is to propose improvements to the overall efficiency of marine seismic operations. Full-scale data were gathered from seismic vessels in order to identify which physical parameters affect the dynamic motion of the towing vessel and its in-sea hardware. Experimental test programmes have been carried out, and data bases with the hydrodynamic characteristics of the test equipment have been established at speeds comparable to those used in seismic operations. A basic analysis tool to provide dynamic simulations of a seismic streamer cable has been developed by tailoring the computer program system Riflex, and the validation and accuracy of this modified Riflex system are evaluated by performing uncertainty analyses of measurements and computations. Unexpected, low-frequency depth motions in towed seismic streamer cables occasionally take place when seismic data are being acquired. The phenomenon is analysed and discussed. 99 refs., 116 figs., 5 tabs.

  5. STUDY OF EXPERIMENTAL SAMPLES WITH DIFFERENT CONFIGURATIONS AT THE JOINTS COMPRESSIVE STRENGTH

    Directory of Open Access Journals (Sweden)

    E. N. Magomedova

    2013-01-01

    Full Text Available The article marked the behavior of concrete under the action of water, the effect of moisture and water saturation on the performance and durability of concrete waterproofing; offered special configuration interface, allowing to increase the strength characteristics of the concrete structure, the results of experimental studies; conclusions about the relationship configuration of joints and their strength.

  6. Configuration studies for a small-aspect-ratio tokamak stellarator hybrid

    International Nuclear Information System (INIS)

    Carreras, B.A.; Lynch, V.E.; Ware, A.

    1996-08-01

    The use of modulated toroidal coils offers a new path to the tokamak-stellarator hybrids. Low-aspect-ratio configurations can be found with robust vacuum flux surfaces and rotational transform close to the transform of a reverse-shear tokamak. These configurations have clear advantages in minimizing disruptions and their effect and in reducing tokamak current drive needs. They also allow the study of low-aspect-ratio effects on stellarator confinement in small devices

  7. Experimental study of flow field characteristics on bed configurations in the pebble bed reactor

    International Nuclear Information System (INIS)

    Jia, Xinlong; Gui, Nan; Yang, Xingtuan; Tu, Jiyuan; Jia, Haijun; Jiang, Shengyao

    2017-01-01

    Highlights: • PTV study of flow fields of pebble bed reactor with different configurations are carried out. • Some criteria are proposed to quantify vertical velocity field and flow uniformity. • The effect of different pebble bed configurations is also compared by the proposed criteria. • The displacement thickness is used analogically to analyze flow field characteristics. • The effect of mass flow variation in the stagnated region of the funnel flow is measured. - Abstract: The flow field characteristics are of fundamental importance in the design work of the pebble bed high temperature gas cooled reactor (HTGR). The different effects of bed configurations on the flow characteristics of pebble bed are studied through the PTV (Particle Tracking Velocimetry) experiment. Some criteria, e.g. flow uniformity (σ) and mass flow level (α), are proposed to estimate vertical velocity field and compare the bed configurations. The distribution of the Δθ (angle difference between the individual particle velocity and the velocity vector sum of all particles) is also used to estimate the resultant motion consistency level. Moreover, for each bed configuration, the thickness of displacement is analyzed to measure the effect of the funnel flow zone based on the boundary layer theory. Detailed information shows the quantified characteristics of bed configuration effects on flow uniformity and other characteristics; and the sequence of levels of each estimation criterion is obtained for all bed configurations. In addition, a good design of the pebble bed configuration is suggested and these estimation criteria can be also applied and adopted in testing other geometry designs of pebble bed.

  8. Spin-flip configuration interaction singles with exact spin-projection: Theory and applications to strongly correlated systems.

    Science.gov (United States)

    Tsuchimochi, Takashi

    2015-10-14

    Spin-flip approaches capture static correlation with the same computational scaling as the ordinary single reference methods. Here, we extend spin-flip configuration interaction singles (SFCIS) by projecting out intrinsic spin-contamination to make it spin-complete, rather than by explicitly complementing it with spin-coupled configurations. We give a general formalism of spin-projection for SFCIS, applicable to any spin states. The proposed method is viewed as a natural unification of SFCIS and spin-projected CIS to achieve a better qualitative accuracy at a low computational cost. While our wave function ansatz is more compact than previously proposed spin-complete SF approaches, it successfully offers more general static correlation beyond biradicals without sacrificing good quantum numbers. It is also shown that our method is invariant with respect to open-shell orbital rotations, due to the uniqueness of spin-projection. We will report benchmark calculations to demonstrate its qualitative performance on strongly correlated systems, including conical intersections that appear both in ground-excited and excited-excited degeneracies.

  9. Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

    Science.gov (United States)

    Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib

    2018-05-01

    Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

  10. Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.

    Science.gov (United States)

    Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann

    2009-09-21

    We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS.

  11. High-precision, systematic study of hyperfine structure in the 4f/sup N/6s2 configuration of the neutral rare earths

    International Nuclear Information System (INIS)

    Childs, W.J.; Goodman, L.S.; Pfeufer, V.

    1983-01-01

    Although the hyperfine structure (hfs) of many-electron atoms has been studied intensively in recent years, it is still difficult to distinguish between the competing effects of relativity and configuration interaction. The 4f/sup N/6s 2 configuration of the neutral rare earths is of particular interest because (a) the low-lying terms are relatively free of configuration interaction, and (b) trends can be examined systematically as one proceeds through the long 4f-shell. The procedure is to deduce, from the measured hfs constants of low levels, the underlying hyperfine radial integrals for comparison with ab initio predictions. Since some of these integrals are extremely sensitive to any configuration interaction and others are not, it is possible to determine both the extent and type of configuration interaction present in some cases. Prior to the start of the present research no precise hfs information existed for the entire second half of the 4f shell of the rare earths. The present measurements were designed both to provide such data and to make possible a systematic study of the hfs throughout the 4f shell. The atomic-beam, laser-rf, double-resonance method was used for the measurements. With this technique, the occurrence of a radiofrequency transition between atomic hfs levels is detected by noting an increase in the laser-induced fluorescence

  12. Propulsion and airframe aerodynamic interactions of supersonic V/STOL configurations. Volume 2: Wind tunnel test force and moment data report

    Science.gov (United States)

    Zilz, D. E.

    1985-01-01

    A wind tunnel model of a supersonic V/STOL fighter configuration has been tested to measure the aerodynamic interaction effects which can result from geometrically close-coupled propulsion system/airframe components. The approach was to configure the model to represent two different test techniques. One was a conventional test technique composed of two test modes. In the Flow-Through mode, absolute configuration aerodynamics are measured, including inlet/airframe interactions. In the Jet-Effects mode, incremental nozzle/airframe interactions are measured. The other test technique is a propulsion simulator approach, where a sub-scale, externally powered engine is mounted in the model. This allows proper measurement of inlet/airframe and nozzle/airframe interactions simultaneously. This is Volume 2 of 2: Wind Tunnel Test Force and Moment Data Report.

  13. Experimental studies of tearing mode and resistive wall mode dynamics in the reversed field pinch configuration

    International Nuclear Information System (INIS)

    Malmberg, Jenny-Ann

    2003-06-01

    It is relatively straightforward to establish equilibrium in magnetically confined plasmas, but the plasma is frequently susceptible to a variety of instabilities that are driven by the free energy in the magnetic field or in the pressure gradient. These unstable modes exhibit effects that affect the particle, momentum and heat confinement properties of the configuration. Studies of the dynamics of several of the most important modes are the subject of this thesis. The studies are carried out on plasmas in the reversed field pinch (RFP) configuration. One phenomenon commonly observed in RFPs is mode wall locking. The localized nature of these phase- and wall locked structures results in localized power loads on the wall which are detrimental for confinement. A detailed study of the wall locked mode phenomenon is performed based on magnetic measurements from three RFP devices. The two possible mechanisms for wall locking are investigated. Locking as a result of tearing modes interacting with a static field error and locking due to the presence of a non-ideal boundary. The characteristics of the wall locked mode are qualitatively similar in a device with a conducting shell system (TPE-RX) compared to a device with a resistive shell (Extrap T2). A theoretical model is used for evaluating the threshold values for wall locking due to eddy currents in the vacuum vessel in these devices. A good correlation with experiment is observed for the conducting shell device. The possibility of successfully sustaining discharges in a resistive shell RFP is introduced in the recently rebuilt device Extrap T2R. Fast spontaneous mode rotation is observed, resulting in low magnetic fluctuations, low loop voltage and improved confinement. Wall locking is rarely observed. The low tearing mode amplitudes allow for the theoretically predicted internal non-resonant on-axis resistive wall modes to be observed. These modes have not previously been distinguished due to the formation of wall

  14. Configuration color vision tests: the interaction between aging and the complexity of figure-ground segregation.

    Science.gov (United States)

    Stanford, T; Pollack, R H

    1984-09-01

    A cross-sectional study comparing response time and the percentage of items correctly identified in three color vision tests (Pflügertrident, HRR-AO pseudoisochromatic plates, and AO pseudoisochromatic plates) was carried out on 72 women (12 in each decade) ranging from ages 20 to 79 years. Overall, time scores increased across the age groups. Analysis of the correctness scores indicated that the AO pseudoisochromatic plates requiring the identification of numbers was more difficult than the other tests which consisted of geometric forms or the letter E. This differential difficulty increased as a function of age. There was no indication of color defect per se which led to the conclusion that figure complexity may be the key variable determining performance. The results were similar to those obtained by Lee and Pollack (1978) in their study of the Embedded Figures Test.

  15. Experimental and numerical studies on pressure drop in reverse electrodialysis: Effect of unit cell configuration

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Sung Kook; Choi, Kyung Soo [Advanced Combustion Laboratory, Korea Institute of Energy Research, Daejeon (Korea, Republic of); Kim, Chan Soo; Hwang, Kyo Sik; Han, Ji Hyung; Kim, Han Ki; Jeong, Nam Jo [Jeju Global Research Center, Korea Institute of Energy Research, Jeju (Korea, Republic of)

    2016-11-15

    Experimental and numerical studies on pressure drop in Reverse electrodialysis (RED) were performed. In this study, a module with 200 unit cells is considered for the demonstration of bench-scale RED module and two different unit cell configurations are utilized. Pressure drop through the module is measured by varying flow rates. For evaluating the hydrodynamic characteristics in the unit cell, a numerical simulation is also conducted and the simplified method using a porous media model is employed to simulate the channel filled with spacer. Due to the insertion of spacer and narrow channel, great pressure loss occurs along the unit cell. Based on estimated pressure data, high pressure difference between seawater and fresh water channel takes place locally in the unit cell configuration with crossflow direction, leading to a leakage problem through the membrane and finally degradation in the output power. Consequently, it is confirmed that the unit cell configuration is one of the important design parameters in a RED module.

  16. Operational concepts for the Environmental Restoration and Waste Management Configuration Study

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1990-12-01

    DOE has initiated a planning process in anticipation of upgrading all DOE waste management operations and facilities. The EM Configuration Study examines four areas: (1) planning considerations, (2) system configuration, (3) operational concepts, and (4) resource assessments. Each area is addressed by a different team. Objective of the Operational Concepts Team 3 study is to investigate, identify, define, and evaluate alternative ways to manage DOE waste management facilities, while taking into consideration the information gathered by the other EM Configuration teams. This report provides information and criteria for evaluating the relative effectiveness and efficiency of various organizational alternatives that can be used to operate and manage DOE waste facilities. Intent of this report is not to select one best management alternative but rather to provide recommendations, conclusions, and background information from which decisions will be made at a future date.

  17. Measuring the performance of business model configurations: A field study from the medico tech industry

    DEFF Research Database (Denmark)

    Thomsen, Peter Poulsen; Nielsen, Christian; Lund, Morten

    This study suggests applying the lenses of Activity Systems Theory and Representation Theory in relation to the study of business models. It examines the link between the 71 business model configurations identified by Taran et al. (2016) and performance measures through the mechanisms of value dr...

  18. Positron-attachment to small molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of NanoBioScience, Yokohama City University, 22-2 Seto, Kanazawa, Yokohama 236-0027 (Japan)

    2015-12-31

    To theoretically demonstrate the binding of a positron to small polarized molecules, we have calculated the vibrational averaged positron affinity (PA) values along the local vibrational contribution with the configuration interaction level of multi-component molecular orbital method. This method can take the electron-positron correlation contribution into account through single electronic - single positronic excitation configurations. The PA values are enhanced by including the local vibrational contribution from vertical PA values due to the anharmonicity of the potential.

  19. Loop-driven graphical unitary group approach to the electron correlation problem, including configuration interaction energy gradients

    International Nuclear Information System (INIS)

    Brooks, B.R.

    1979-09-01

    The Graphical Unitary Group Approach (GUGA) was cast into an extraordinarily powerful form by restructuring the Hamiltonian in terms of loop types. This restructuring allows the adoption of the loop-driven formulation which illuminates vast numbers of previously unappreciated relationships between otherwise distinct Hamiltonian matrix elements. The theoretical/methodological contributions made here include the development of the loop-driven formula generation algorithm, a solution of the upper walk problem used to develop a loop breakdown algorithm, the restriction of configuration space employed to the multireference interacting space, and the restructuring of the Hamiltonian in terms of loop types. Several other developments are presented and discussed. Among these developments are the use of new segment coefficients, improvements in the loop-driven algorithm, implicit generation of loops wholly within the external space adapted within the framework of the loop-driven methodology, and comparisons of the diagonalization tape method to the direct method. It is also shown how it is possible to implement the GUGA method without the time-consuming full (m 5 ) four-index transformation. A particularly promising new direction presented here involves the use of the GUGA methodology to obtain one-electron and two-electron density matrices. Once these are known, analytical gradients (first derivatives) of the CI potential energy are easily obtained. Several test calculations are examined in detail to illustrate the unique features of the method. Also included is a calculation on the asymmetric 2 1 A' state of SO 2 with 23,613 configurations to demonstrate methods for the diagonalization of very large matrices on a minicomputer. 6 figures, 6 tables

  20. MCTS Microsoft SharePoint 2010 Configuration Study Guide Exam 70-667

    CERN Document Server

    Pyles, James

    2010-01-01

    A Sybex study guide for the new SharePoint Server 2010 Configuration examSharePoint holds 55 percent of the collaboration and content management market, with many more companies indicating they plan to join the fold. IT professionals interested in enhancing their marketability with the new Microsoft Certified Technology Specialist: Microsoft SharePoint Server 2010 Configuring exam will find this guide may be their only alternative to costly classroom training.Microsoft SharePoint claims over half the market for collaboration and content management software; IT professionals will boost their ma

  1. Design of a smart textile mat to study pressure distribution on multiple foam material configurations

    NARCIS (Netherlands)

    Donselaar, van R.; Chen, W.

    2011-01-01

    In this paper, we present a design of a smart textile pressure mat to study the pressure distribution with multiple foam material configurations for neonatal monitoring at Neonatal Intensive Care Units (NICU). A smart textile mat with 64 pressure sensors has been developed including software at the

  2. Computational study of the influence of mirror parameters on FRC (field-reversed configuration) equilibria:

    International Nuclear Information System (INIS)

    Fuentes, N.O.; Sakanaka, P.H.

    1990-01-01

    Field-reversed configuration equilibria are studied by solving the Grad-Shafranov equation. A multiple coil system (main coil and end mirrors) is considered to simulate the coil geometry of CNEA device. First results are presented for computed two-dimensional FRC equilibria produced varying the mirror coil current with two different mirror lenghts. (Author)

  3. Numerical Study of Traffic Pollutant Dispersion within Different Street Canyon Configurations

    Directory of Open Access Journals (Sweden)

    Yucong Miao

    2014-01-01

    Full Text Available The objective of this study is to numerically study flow and traffic exhaust dispersion in urban street canyons with different configurations to find out the urban-planning strategies to ease the air pollution. The Computational Fluid Dynamics (CFD model used in this study—Open Source Field Operation and Manipulation (OpenFOAM software package—was firstly validated against the wind-tunnel experiment data by using three different k-ε turbulence models. And then the patterns of flow and dispersion within three different kinds of street canyon configuration under the perpendicular approaching flow were numerically studied. The result showed that the width and height of building can dramatically affect the pollution level inside the street canyon. As the width or height of building increases, the pollution at the pedestrian level increases. And the asymmetric configuration (step-up or step-down street canyon could provide better ventilation. It is recommended to design a street canyon with nonuniform configurations. And the OpenFOAM software package can be used as a reliable tool to study flows and dispersions around buildings.

  4. Relativistic configuration-interaction calculations of electric dipole n=2−n=3 transitions for medium-charge Li-like ions

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Banglin, E-mail: banglindeng@yahoo.cn [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China); Jiang, Gang [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan (China); Zhang, Chuanyu [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China)

    2014-09-15

    In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.

  5. Configuration-interaction relativistic-many-body-perturbation-theory calculations of photoionization cross sections from quasicontinuum oscillator strengths

    International Nuclear Information System (INIS)

    Savukov, I. M.; Filin, D. V.

    2014-01-01

    Many applications are in need of accurate photoionization cross sections, especially in the case of complex atoms. Configuration-interaction relativistic-many-body-perturbation theory (CI-RMBPT) has been successful in predicting atomic energies, matrix elements between discrete states, and other properties, which is quite promising, but it has not been applied to photoionization problems owing to extra complications arising from continuum states. In this paper a method that will allow the conversion of discrete CI-(R)MPBT oscillator strengths (OS) to photoionization cross sections with minimal modifications of the codes is introduced and CI-RMBPT cross sections of Ne, Ar, Kr, and Xe are calculated. A consistent agreement with experiment is found. RMBPT corrections are particularly significant for Ar, Kr, and Xe and improve agreement with experimental results compared to the particle-hole CI method. As a result, the demonstrated conversion method can be applied to CI-RMBPT photoionization calculations for a large number of multivalence atoms and ions

  6. Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

    International Nuclear Information System (INIS)

    Zhang, Xing; Herbert, John M.

    2014-01-01

    We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H 3 near its D 3h geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state

  7. An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

    Science.gov (United States)

    Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

    2017-10-30

    In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  8. The 3d8-(3d74p + 3p53d9) transitions in Br X: A striking case of configuration interaction

    International Nuclear Information System (INIS)

    Kleef, T.A.M. van; Uylings, P.H.M.; Ryabtsev, A.N.; Podobedova, L.I.; Joshi, Y.N.

    1988-01-01

    The spectrum of nine times ionized bromine (Br X) was photographed in the 90-120 A wavelength region on a variety of grazing incidence spectrographs using an open spark and a triggered spark as light sources. The analysis of the 3d 8 -(3d 7 4p + 3p 5 3d 9 ) transitions has resulted in establishing all 9 levels of the 3d 8 configuration, all 12 levels of the 3p 5 3d 9 configuration and 99 out of 110 levels of the 3d 7 4p configuration. The excitation probability of the 3p inner-shell electron increases with nuclear charge and in Br X is comparable with the excitation probability of the optical electrons resulting in a very strong configuration interaction between the 3p 5 3d 9 and 3d 7 4p configurations. Parametric calculations treating these configurations as one super configuration support the analysis. Two hundred and thirty two lines have been classified in this spectrum. (orig.)

  9. Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

    DEFF Research Database (Denmark)

    Knecht, Stefan; Jensen, Hans Jørgen Aagaard; Fleig, Timo

    2010-01-01

    We present a parallel implementation of a large-scale relativistic double-group configuration interaction CIprogram. It is applicable with a large variety of two- and four-component Hamiltonians. The parallel algorithm is based on a distributed data model in combination with a static load balanci...

  10. Elastic interaction of a crack with a microcrack array. I - Formulation of the problem and general form of the solution. II - Elastic solution for two crack configurations (piecewise constant and linear approximations)

    Science.gov (United States)

    Chudnovsky, A.; Dolgopolsky, A.; Kachanov, M.

    1987-01-01

    The elastic interactions of a two-dimensional configuration consisting of a crack with an array of microcracks located near the tip are studied. The general form of the solution is based on the potential representations and approximations of tractions on the microcracks by polynomials. In the second part, the technique is applied to two simple two-dimensional configurations involving one and two microcracks. The problems of stress shielding and stress amplification (the reduction or increase of the effective stress intensity factor due to the presence of microcracks) are discussed, and the refinements introduced by higher order polynomial approximations are illustrated.

  11. Final report for the field-reversed configuration power plant critical-issue scoping study

    Energy Technology Data Exchange (ETDEWEB)

    Santarius, John F.; Mogahed, Elsayed A.; Emmert, Gilbert A.; Khater, Hesham Y.; Nguyen, Canh N.; Ryzhkov, Sergei V.; Stubna, Michael D.; Steinhauer, Loren C.; Miley, George H.

    2001-03-01

    This report describes research in which a team from the Universities of Wisconsin, Washington, and Illinois performed a scoping study of critical issues for field-reversed configuration (FRC) power plants. The key tasks for this research were (1) systems analysis of deuterium-tritium (D-T) FRC fusion power plants, and (2) conceptual design of the blanket and shield module for an FRC fusion core.

  12. Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

    Science.gov (United States)

    Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

    2013-07-28

    We report development of the multireference configuration interaction (MRCI) method that can use active space scalable to much larger size references than has previously been possible. The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry offers the ability to describe static correlation in a large active space. The present MRCI method provides a critical correction to the DMRG reference by including high-level dynamic correlation through the CI treatment. When the DMRG and MRCI theories are combined (DMRG-MRCI), the full internal contraction of the reference in the MRCI ansatz, including contraction of semi-internal states, plays a central role. However, it is thought to involve formidable complexity because of the presence of the five-particle rank reduced-density matrix (RDM) in the Hamiltonian matrix elements. To address this complexity, we express the Hamiltonian matrix using commutators, which allows the five-particle rank RDM to be canceled out without any approximation. Then we introduce an approximation to the four-particle rank RDM by using a cumulant reconstruction from lower-particle rank RDMs. A computer-aided approach is employed to derive the exceedingly complex equations of the MRCI in tensor-contracted form and to implement them into an efficient parallel computer code. This approach extends to the size-consistency-corrected variants of MRCI, such as the MRCI+Q, MR-ACPF, and MR-AQCC methods. We demonstrate the capability of the DMRG-MRCI method in several benchmark applications, including the evaluation of single-triplet gap of free-base porphyrin using 24 active orbitals.

  13. Multi-configurational explicitly correlated wave functions for the study of confined many electron atoms

    International Nuclear Information System (INIS)

    Sarsa, A; Buendía, E; Gálvez, F J

    2016-01-01

    Explicitly correlated wave functions to study confined atoms under impenetrable spherical walls have been obtained. Configuration mixing and a correlation factor are included in the variational ansatz. The behaviors of the ground state and some low-lying excited states of He, Be, B and C atoms with the confinement size are analyzed. Level crossing with confinement is found for some cases. This effect is analyzed in terms of the single particle energy of the occupied orbitals. The multi-configuration parameterized optimized effective potential method is employed with a cut-off factor to account for Dirichlet boundary conditions. The variational Monte Carlo method is used to deal with explicitly correlated wave functions. (paper)

  14. CFD Study of Industrial FCC Risers: The Effect of Outlet Configurations on Hydrodynamics and Reactions

    Directory of Open Access Journals (Sweden)

    Gabriela C. Lopes

    2012-01-01

    Full Text Available Fluid catalytic cracking (FCC riser reactors have complex hydrodynamics, which depend not only on operating conditions, feedstock quality, and catalyst particles characteristics, but also on the geometric configurations of the reactor. This paper presents a numerical study of the influence of different riser outlet designs on the dynamic of the flow and reactor efficiency. A three-dimensional, three-phase flow model and a four-lump kinetic scheme were used to predict the performance of the reactor. The phenomenon of vaporization of the liquid oil droplets was also analyzed. Results showed that small changes in the outlet configuration had a significant effect on the flow patterns and consequently, on the reaction yields.

  15. The Study of Spherical Cores with a Toroidal Magnetic Field Configuration

    Energy Technology Data Exchange (ETDEWEB)

    Gholipour, Mahmoud [Research Institute for Astronomy and Astrophysics of Maragha (RIAAM)—Maragha, P.O. Box 55134-441 (Iran, Islamic Republic of)

    2017-04-01

    Observational studies of the magnetic fields in molecular clouds have significantly improved the theoretical models developed for the structure and evolution of dense clouds and for the star formation process as well. The recent observational analyses on some cores indicate that there is a power-law relationship between magnetic field and density in the molecular clouds. In this study, we consider the stability of spherical cores with a toroidal magnetic field configuration in the molecular clouds. For this purpose, we model a spherical core that is in magnetostatic equilibrium. Herein, we propose an equation of density structure, which is a modified form of the isothermal Lane–Emden equation in the presence of the toroidal magnetic field. The proposed equation describes the effect of the toroidal magnetic field on the cloud structure and the mass cloud. Furthermore, we found an upper limit for this configuration of magnetic field in the molecular clouds. Then, the virial theorem is used to consider the cloud evolution leading to an equation in order to obtain the lower limit of the field strength in the molecular cloud. However, the results show that the field strength of the toroidal configuration has an important effect on the cloud structure, whose upper limit is related to the central density and field gradient. The obtained results address some regions of clouds where the cloud decomposition or star formation can be seen.

  16. Configuration of supply chains in emerging industries: a multiple-case study in the wave-and-tidal energy industry

    OpenAIRE

    Bjørgum, Øyvind; Netland, Torbjørn H.

    2017-01-01

    Companies in emerging industries face particular challenges in configuring effective supply chains. In this paper, we build on transaction cost economics to explore how supply chains can be configured in emerging industries. We focus on two key aspects of supply chain configuration: the make-or-buy decision and the strength of the ties between a focal firm and its suppliers. We utilise a multiple-case study methodology, including seven start-up companies in the emerging wave-and-tidal energy ...

  17. Comprehensive Angular Response Study of LLNL Panasonic Dosimeter Configurations and Artificial Intelligence Algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Stone, D. K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-06-30

    In April of 2016, the Lawrence Livermore National Laboratory External Dosimetry Program underwent a Department of Energy Laboratory Accreditation Program (DOELAP) on-site assessment. The assessment reported a concern that the study performed in 2013 Angular Dependence Study Panasonic UD-802 and UD-810 Dosimeters LLNL Artificial Intelligence Algorithm was incomplete. Only the responses at ±60° and 0° were evaluated and independent data from dosimeters was not used to evaluate the algorithm. Additionally, other configurations of LLNL dosimeters were not considered in this study. This includes nuclear accident dosimeters (NAD) which are placed in the wells surrounding the TLD in the dosimeter holder.

  18. The study of a space configuration using space syntax analysis Case study: an elderly housing

    Science.gov (United States)

    Mariana, Yosica; Triwardhani, Arindra J.; Isnaeni Djimantoro, Michael

    2017-12-01

    The improvement in various aspect leads to prolong the life span of human life, which increasing the number of elderly in the urban areas in return. But the increasing population is not supported by the provision of adequate housing facilities for them. Most of the elderly house in Jakarta, is designed just like for common people without relizing thatthey had physical and mentally degradation following the age. Therefore, the elderly house need to design with special attention to their daily activity mobility which applied in effective room configuration. The connectivity between the activities is most important element to order the room configuration. This research conduct to search the room configuration in elderly house which can improve their productivity and live quality by using the space syntax theory. The research methods by using the syntactic plug-in in Grasshooper software and analyse the integration, choice, control value and entrophy in the activity configuration. The result show that the effective and efficient for elderly house is cluster centralized pattern. The lobby and reception take the important role as the integration aspect and the spatial awareness according to elderly activity.

  19. Optimization study for the experimental configuration of CMB-S4

    Science.gov (United States)

    Barron, Darcy; Chinone, Yuji; Kusaka, Akito; Borril, Julian; Errard, Josquin; Feeney, Stephen; Ferraro, Simone; Keskitalo, Reijo; Lee, Adrian T.; Roe, Natalie A.; Sherwin, Blake D.; Suzuki, Aritoki

    2018-02-01

    The CMB Stage 4 (CMB-S4) experiment is a next-generation, ground-based experiment that will measure the cosmic microwave background (CMB) polarization to unprecedented accuracy, probing the signature of inflation, the nature of cosmic neutrinos, relativistic thermal relics in the early universe, and the evolution of the universe. CMB-S4 will consist of O(500,000) photon-noise-limited detectors that cover a wide range of angular scales in order to probe the cosmological signatures from both the early and late universe. It will measure a wide range of microwave frequencies to cleanly separate the CMB signals from galactic and extra-galactic foregrounds. To advance the progress towards designing the instrument for CMB-S4, we have established a framework to optimize the instrumental configuration to maximize its scientific output. The framework combines cost and instrumental models with a cosmology forecasting tool, and evaluates the scientific sensitivity as a function of various instrumental parameters. The cost model also allows us to perform the analysis under a fixed-cost constraint, optimizing for the scientific output of the experiment given finite resources. In this paper, we report our first results from this framework, using simplified instrumental and cost models. We have primarily studied two classes of instrumental configurations: arrays of large-aperture telescopes with diameters ranging from 2–10 m, and hybrid arrays that combine small-aperture telescopes (0.5-m diameter) with large-aperture telescopes. We explore performance as a function of telescope aperture size, distribution of the detectors into different microwave frequencies, survey strategy and survey area, low-frequency noise performance, and balance between small and large aperture telescopes for hybrid configurations. Both types of configurations must cover both large (~ degree) and small (~ arcmin) angular scales, and the performance depends on assumptions for performance vs. angular scale

  20. MCSA Windows Server 2012 R2 configuring advanced services study guide exam 70-412

    CERN Document Server

    Panek, William

    2015-01-01

    The bestselling MCSA study guide, with expert instruction andhands-on practice MCSA Windows Server 2012 R2 Configuring Advanced ServicesStudy Guide provides focused preparation for exam 70-412 and isfully updated to align with the latest Windows Server 2012 R2objectives. This comprehensive guide covers 100 percent of all examobjective domains, and includes hundreds of practice questions andanswers. You get access to video demonstrations, electronicflashcards, and practice exams, and hands-on exercises based onreal-world scenarios allow you to apply your skills to everydaytasks. Organized by o

  1. Numerical Study of Traffic Pollutant Dispersion within Different Street Canyon Configurations

    OpenAIRE

    Yucong Miao; Shuhua Liu; Yijia Zheng; Shu Wang; Yuan Li

    2014-01-01

    The objective of this study is to numerically study flow and traffic exhaust dispersion in urban street canyons with different configurations to find out the urban-planning strategies to ease the air pollution. The Computational Fluid Dynamics (CFD) model used in this study—Open Source Field Operation and Manipulation (OpenFOAM) software package—was firstly validated against the wind-tunnel experiment data by using three different k-ε turbulence models. And then the patterns of flow and dispe...

  2. Empirical study of self-configuring genetic programming algorithm performance and behaviour

    International Nuclear Information System (INIS)

    KrasnoyarskiyRabochiy prospect, Krasnoyarsk, 660014 (Russian Federation))" data-affiliation=" (Siberian State Aerospace University named after Academician M.F. Reshetnev 31 KrasnoyarskiyRabochiy prospect, Krasnoyarsk, 660014 (Russian Federation))" >Semenkin, E; KrasnoyarskiyRabochiy prospect, Krasnoyarsk, 660014 (Russian Federation))" data-affiliation=" (Siberian State Aerospace University named after Academician M.F. Reshetnev 31 KrasnoyarskiyRabochiy prospect, Krasnoyarsk, 660014 (Russian Federation))" >Semenkina, M

    2015-01-01

    The behaviour of the self-configuring genetic programming algorithm with a modified uniform crossover operator that implements a selective pressure on the recombination stage, is studied over symbolic programming problems. The operator's probabilistic rates interplay is studied and the role of operator variants on algorithm performance is investigated. Algorithm modifications based on the results of investigations are suggested. The performance improvement of the algorithm is demonstrated by the comparative analysis of suggested algorithms on the benchmark and real world problems

  3. Thermomechanical interactions of particle bed-structural wall in a layered configuration. Pt. 1. Effect of particle bed thermal expansions

    International Nuclear Information System (INIS)

    Tehranian, F.

    1995-01-01

    Materials in the form of particle beds have been considered for shielding and tritium breeding as well as neutron multiplication in many of the conceptual reactor design studies. As the level of effort of the fusion blanket community in the area of out-of-pile and in-pile (ITER) testing of integrated test modules increases, so does the need for modelling capability for predicting the thermomechanical responses of the test modules under reactor environment.In this study, the thermomechanical responses of a particle bed-structural wall system in a layered configuration, subjected to bed temperature rise and/or external coolant pressure, were considered. Equations were derived which represent the dependence of the particle-to-particle and particle-to-wall contact forces and areas on the structural wall deformations and in turn on the thermomechanical loads. Using the derived equations, parametric analyses were performed to study the variations in the thermomechanical response quantities of a beryllium particle bed-stainless steel structural wall when subjected to thermomechanical loads. The results are presented in two parts. In Part I, presented in this paper, the derivation of the analytical equations and the effects of bed temperature rise are discussed. In Part II of this study, also presented in this symposium, the effects of external coolant pressure as well as the combined effects of bed temperature rise and coolant pressure on the thermomechanical responses are given.It is shown that, depending on the stiffness of the structural walls, uniform bed temperature rises in the range 100-400 C result in non-uniform effective thermal properties through the prticle bed and could increase the bed effective thermal conductivity by a factor of 2-5 and the bed-wall interface thermal conductance by even a larger factor. (orig.)

  4. Contingency factors in the configuration of information systems for continuous replenishment: a case study in Indonesia

    NARCIS (Netherlands)

    Nasution, R.A.; Nasution, R.A.; Stegwee, R.A.; de Bruijn, E.J.; Sadler, I.; Power, D.; Dapiran, G.P.

    2002-01-01

    Contingency theory provides a theoretical framework for analysing the implementation differences in the configuration of Information Systems for Continuous Replenishment in the retail sector. The configuration can be broken down into three arrangements: data processing and sharing arrangement,

  5. A Comparative case study of remote area power supply systems using photovoltaic-battery vs thermoelectric-battery configuration

    NARCIS (Netherlands)

    Tan, Lippong; Date, Abhijit; Zhang, Bingjie; Singh, Baljit; Ganguly, Sayantan

    The paper presents a comparative study of two types of remote area power supply (RAPS) systems, which are the existing photovoltaic-based (PV) configuration and the proposed thermoelectric-based (TE) configuration. Both RAPS systems are solar-based power generators and sized according to Melbourne

  6. New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters

    Science.gov (United States)

    Closser, Kristina Danielle

    This thesis presents new developments in excited state electronic structure theory. Contrasted with the ground state, the electronically excited states of atoms and molecules often are unstable and have short lifetimes, exhibit a greater diversity of character and are generally less well understood. The very unusual excited states of helium clusters motivated much of this work. These clusters consist of large numbers of atoms (experimentally 103--109 atoms) and bands of nearly degenerate excited states. For an isolated atom the lowest energy excitation energies are from 1s → 2s and 1s → 2 p transitions, and in clusters describing the lowest energy band minimally requires four states per atom. In the ground state the clusters are weakly bound by van der Waals interactions, however in the excited state they can form well-defined covalent bonds. The computational cost of quantum chemical calculations rapidly becomes prohibitive as the size of the systems increase. Standard excited-state methods such as configuration interaction singles (CIS) and time-dependent density functional theory (TD-DFT) can be used with ≈100 atoms, and are optimized to treat only a few states. Thus, one of our primary aims is to develop a method which can treat these large systems with large numbers of nearly degenerate excited states. Additionally, excited states are generally formed far from their equilibrium structures. Vertical excitations from the ground state induce dynamics in the excited states. Thus, another focus of this work is to explore the results of these forces and the fate of the excited states. Very little was known about helium cluster excited states when this work began, thus we first investigated the excitations in small helium clusters consisting of 7 or 25 atoms using CIS. The character of these excited states was determined using attachment/detachment density analysis and we found that in the n = 2 manifold the excitations could generally be interpreted as

  7. Studies of flow configurations up to the critical phenomenon at 80 kg/cm2

    International Nuclear Information System (INIS)

    Raisson, C.

    1968-12-01

    Tests performed at 80 kg/cm 2 allow to study two-phase flows and their evolution up to the critical heating. Three measurement methods have been used simultaneously: thermocouples, conductivity probe, short length pressure drops after the output. The 282 cm length stainless steel channel has an internal diameter of 0.6 cm and a wall thickness of 0.2 cm. Flow configuration results are comparable to those of the literature with some precision regarding some transition zones. Two critical heating regimes have been highlighted. The results demonstrate the interest of the method and the importance of hydrodynamic parameters on the critical heating phenomenon [fr

  8. Energy efficient piston configuration for effective air motion – A CFD study

    International Nuclear Information System (INIS)

    Gnana Sagaya Raj, Antony Raj; Mallikarjuna, Jawali Maharudrappa; Ganesan, Venkitachalam

    2013-01-01

    Highlights: ► All piston crown show similar flow pattern for experimental and simulated studies. ► Piston position plays a predominant role in the air pattern inside the cylinder. ► The flat bowl piston shows higher TKE compared to all other piston crown shape. ► The turbulence intensity and length scale are higher for flat bowl piston. ► The quantitative error between the CFD and PIV analysis is about 5%. -- Abstract: Air motion inside the cylinder is very important from the point of view of energy efficiency. In this direction, piston configuration plays a very crucial role. This study is concerned with the CFD analysis of in-cylinder air motion coupled with the comparison of predicted results with the experimental results available in the literature. Four configurations viz., flat, inclined, centre bowl and inclined offset bowl pistons have been studied. For numerical analysis STAR-CD CFD software has been used. Experimental results available in the literature for comparison are obtained by PIV measurements. From this study, it is concluded that a centre bowl on flat piston is found to be the best from the point of view of tumble ratio, turbulent kinetic energy, turbulent intensity and turbulent length scale which play very important role in imparting proper air motion, there by increasing the energy efficiency of the engine.

  9. OTEC platform configuration and integration study. Volume I. Systems engineering and integration. Final report

    Energy Technology Data Exchange (ETDEWEB)

    None

    1978-04-01

    The economic success of an Ocean Thermal Energy Conversion (OTEC) system is highly dependent on a platform which provides adequate support for the power system, accommodates reliably the cold water pipe, and is most cost effective. The results of a study conducted for the Department of Energy to assess six generic types of platforms to determine the most satisfactory platform for severl potential sites are presented. The six platform configurations are ship, circular barge, semi-submersible, Tuned Sphere, submersible, and spar. These represent directional and symmetric types of platforms which operate on the surface, at the interface, and submerged. The five sites for this study were primarily New Orleans, Keahole Point (Hawaii), Brazil, and secondarily Key West and Puerto Rico. Electrical transmission of energy by submarine cable is the planned form of energy transmission for all sites except Brazil, where chemical conversion is to be the method of transmission. This study is devoted to the platform (or ocean systems) of the OTEC plant which is chiefly comprised of the hull and structure, the seawater system, the position control system, and miscellaneous support/assembly systems. The principal elements in the work breakdown structure for the commercial plants are presented. The assessment of the six platform configurations was conducted utilizing a baseline plan (100-MW(e) (Net)) and site (New Orleans) with variations from the baseline to cover the range of interested platforms and sites.

  10. Study of advanced composite structural design concepts for an arrow wing supersonic cruise configuration, task 3

    Science.gov (United States)

    1978-01-01

    A structural design study was conducted to assess the relative merits of structural concepts using advanced composite materials for an advanced supersonic aircraft cruising at Mach 2.7. The configuration and structural arrangement developed during Task I and II of the study, was used as the baseline configuration. Allowable stresses and strains were established for boron and advanced graphite fibers based on projected fiber properties available in the next decade. Structural concepts were designed and analyzed using graphite polyimide and boron polyimide, applied to stiffened panels and conventional sandwich panels. The conventional sandwich panels were selected as the structural concept to be used on the wing structure. The upper and lower surface panels of the Task I arrow wing were redesigned using high-strength graphite polyimide sandwich panels over the titanium spars and ribs. The ATLAS computer system was used as the basis for stress analysis and resizing the surface panels using the loads from the Task II study, without adjustment for change in aeroelastic deformation. The flutter analysis indicated a decrease in the flutter speed compared to the baseline titanium wing design. The flutter analysis indicated a decrease in the flutter speed compared to the baseline titanium wing design. The flutter speed was increased to that of the titanium wing, with a weight penalty less than that of the metallic airplane.

  11. Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H/sub 2/O in a double-zeta basis

    Energy Technology Data Exchange (ETDEWEB)

    Brown, F B; Shavitt, I; Shepard, R

    1984-03-23

    Multiconfiguration self-consistent fields (SCF) and multireference configurational interaction (CI) calculations have been performed for the H/sub 2/O molecule in a double-zeta basis for four symmetric geometries, for comparison with full CI results. Unlike single-reference results, the energy errors are almost independent of geometry, allowing unbiased treatments of potential energy surfaces. 35 references, 1 figure, 2 tables.

  12. Parametric studies of target/moderator configurations for the Weapons Neutron Research (WNR) facility

    International Nuclear Information System (INIS)

    Russell, G.J.; Seeger, P.A.; Fluharty, R.G.

    1977-03-01

    Parametric studies, using continuous-energy Monte Carlo codes, were done to optimize the neutronics of the Weapons Neutron Research (WNR) target and three possible target/moderator configurations: slab target/slab moderators, cylindrical target/cylindrical moderator, and cylindrical target/double-wing moderators. The energy range was 0.5 eV to 800 MeV. A general figure-of-merit (FOM) approach was used. The WNR facility performance can be doubled or tripled by optimizing the target and target/moderator configurations; this approach is more efficient than increasing the Clinton P. Anderson Meson Physics Facility (LAMPF) accelerator power by an equivalent factor. A bare target should be used for neutron energies above approximately 100 keV. The FOM for the slab target/slab moderator configuration is the best by a factor of at least 2 to 3 below approximately 1 keV. The total neutron leakage from 0.5 eV to 100 keV through a 100- by 100-mm area centered at the peak leakage is largest for the slab moderator, exceeding that of the cylindrical moderator and double-wing moderator by factors of 1.7 and 3.4, respectively. The neutron leakage at 1 eV from one 300- by 150-mm surface of a slab moderator is 1.5 times larger than that from one 155- by 150-mm surface of a cylindrical moderator. When compared with the 1-eV leakage from two 100- by 150-mm surfaces of a double-wing moderator, that from the slab moderator is 3.4 times larger. 107 figures, 13 tables

  13. Field-reversed configuration translation studies in FRX-C/T

    International Nuclear Information System (INIS)

    Chrien, R.E.; Armstrong, W.T.; Klingner, P.L.; Linford, R.K.; McKenna, K.F.; Rej, D.J.; Sherwood, E.G.; Siemon, R.E.; Tuszewski, M.

    1984-01-01

    Field-Reversed Configuration (FRC) translation is being studied in the FRX-C/T device. The main goals of this experiment are to demonstrate translation into a dc field region with minimal losses and to study modification of the equilibrium profiles of the FRC by varying x/sub s/, the ratio of separatrix radius (r/sub s/) to conducting wall radius (r/sub w/), through translation. FRC's are formed with a range of densities (1→5 x 10/sup 15/ cm/sup -3/) and x/sub s/ (0.35→0.55) in the FRX-C source, configured as a slightly conical theta pinch coil (r/sub w/ increases from 0.22 m to 0.28 m in four steps over 2 m). In 10→40 μs after formation, the FRC enters a 0.20-m radius stainless steel vessel with a dc field up to 8 kG. The translation velocity varies from 5→12 cm/μs and is typically about one-half the FRC Alfven velocity

  14. The landscape configuration of zoonotic transmission of Ebola virus disease in West and Central Africa: interaction between population density and vegetation cover

    Directory of Open Access Journals (Sweden)

    Michael G. Walsh

    2015-01-01

    Full Text Available Ebola virus disease (EVD is an emerging infectious disease of zoonotic origin that has been responsible for high mortality and significant social disruption in West and Central Africa. Zoonotic transmission of EVD requires contact between susceptible human hosts and the reservoir species for Ebolaviruses, which are believed to be fruit bats. Nevertheless, features of the landscape that may facilitate such points of contact have not yet been adequately identified. Nor have spatial dependencies between zoonotic EVD transmission and landscape structures been delineated. This investigation sought to describe the spatial relationship between zoonotic EVD transmission events, or spillovers, and population density and vegetation cover. An inhomogeneous Poisson process model was fitted to all precisely geolocated zoonotic transmissions of EVD in West and Central Africa. Population density was strongly associated with spillover; however, there was significant interaction between population density and green vegetation cover. In areas of very low population density, increasing vegetation cover was associated with a decrease in risk of zoonotic transmission, but as population density increased in a given area, increasing vegetation cover was associated with increased risk of zoonotic transmission. This study showed that the spatial dependencies of Ebolavirus spillover were associated with the distribution of population density and vegetation cover in the landscape, even after controlling for climate and altitude. While this is an observational study, and thus precludes direct causal inference, the findings do highlight areas that may be at risk for zoonotic EVD transmission based on the spatial configuration of important features of the landscape.

  15. Core polarisation and configuration mixing in 58Ni studied by high resolution electron scattering

    International Nuclear Information System (INIS)

    Blok, H.

    1986-01-01

    The nucleus 58 Ni is studied by inelastic electron-scattering. This nucleus has two valence neutrons outside a closed 58 Ni core which implies that no valence protons contribute to the transitions and thus, besides configuration mixing of the valence neutrons, proton-core polarization can be studied in detail. From inelastic electron-scattering data one obtains the charge- and current-transition densities by determining the Fourier-Bessel transform of the cross sections measured over a wide range of linear momenta transferred to the nucleus. The results of an analysis of the excitation of two 0 ++ states at low-momentum transfer are presented. These transitions are particularly interesting for studying core-polarization contributions. (Auth.)

  16. Overview of homogeneous versus heterogeneous core configuration trade-off studies

    International Nuclear Information System (INIS)

    Chang, Y.I.

    1982-01-01

    The most significant development in core design trend in the U.S. LMFBR program has been the increased attention given to the heterogeneous core design concept. In recent years, numerous core configuration trade-off studies have been carried out to quantify advantages and disadvantages of the heterogeneous concept relative to the homogeneous concept, and a consensus is emerging among the U.S. core designers. It appears that the technical and economic performance differences between homogeneous and heterogeneous core designs are very small; however, the heterogeneous concept provides a definite safety/licensing advantage. he technical and economic performance comparison between homogeneous and heterogeneous core configurations is difficult to quantify. In fact, in most cases, the perceived advantages and/or disadvantages are dictated by the consistency in the comparison (optimized for one concept versus non-optimized for the other, etc.) rather than by any inherent differences. Some of the technical and economic issues relevant to the homogeneous versus heterogeneous comparison are summarized

  17. Overview of homogeneous versus heterogeneous core configuration trade-off studies

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Y I [Applied Physics Division, Argonne National Laboratory, Argonne, IL (United States)

    1982-01-01

    The most significant development in core design trend in the U.S. LMFBR program has been the increased attention given to the heterogeneous core design concept. In recent years, numerous core configuration trade-off studies have been carried out to quantify advantages and disadvantages of the heterogeneous concept relative to the homogeneous concept, and a consensus is emerging among the U.S. core designers. It appears that the technical and economic performance differences between homogeneous and heterogeneous core designs are very small; however, the heterogeneous concept provides a definite safety/licensing advantage. he technical and economic performance comparison between homogeneous and heterogeneous core configurations is difficult to quantify. In fact, in most cases, the perceived advantages and/or disadvantages are dictated by the consistency in the comparison (optimized for one concept versus non-optimized for the other, etc.) rather than by any inherent differences. Some of the technical and economic issues relevant to the homogeneous versus heterogeneous comparison are summarized.

  18. Hybrid Wing Body Shielding Studies Using an Ultrasonic Configurable Fan Artificial Noise Source Generating Simple Modes

    Science.gov (United States)

    Sutliff, Daniel, L.; Brown, Clifford, A.; Walker, Bruce, E.

    2012-01-01

    An Ultrasonic Configurable Fan Artificial Noise Source (UCFANS) was designed, built, and tested in support of the Langley Research Center s 14- by 22-Foot wind tunnel test of the Hybrid Wing Body (HWB) full three-dimensional 5.8 percent scale model. The UCFANS is a 5.8 percent rapid prototype scale model of a high-bypass turbofan engine that can generate the tonal signature of candidate engines using artificial sources (no flow). The purpose of the test was to provide an estimate of the acoustic shielding benefits possible from mounting the engine on the upper surface of an HWB aircraft and to provide a database for shielding code validation. A range of frequencies, and a parametric study of modes were generated from exhaust and inlet nacelle configurations. Radiated acoustic data were acquired from a traversing linear array of 13 microphones, spanning 36 in. Two planes perpendicular to the axis of the nacelle (in its 0 orientation) and three planes parallel were acquired from the array sweep. In each plane the linear array traversed five sweeps, for a total span of 160 in. acquired. The resolution of the sweep is variable, so that points closer to the model are taken at a higher resolution. Contour plots of Sound Pressure Level, and integrated Power Levels are presented in this paper; as well as the in-duct modal structure.

  19. HR-EELS study of hydrogen bonding configuration, chemical and thermal stability of detonation nanodiamond films

    Energy Technology Data Exchange (ETDEWEB)

    Michaelson, Sh.; Akhvlediani, R. [Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000 (Israel); Petit, T.; Girard, H.A.; Arnault, J.C. [CEA, LIST, Diamond Sensors Laboratory, F-91191 Gif sur Yvette (France); Hoffman, A., E-mail: choffman@tx.technion.ac.il [Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000 (Israel)

    2014-06-01

    Nano-diamond films composed of 3–10 nm grains prepared by the detonation method and deposited onto silicon substrates by drop-casting were examined by high resolution electron energy loss spectroscopy (HR-EELS), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and secondary ion mass spectroscopy (SIMS). The impact of (i) ex-situ ambient annealing at 400 °C and (ii) ex-situ hydrogenation on hydrogen bonding and its thermal stability were examined. In order to clarify the changes in hydrogen bonding configuration detected on the different surfaces as a function of thermal annealing, in-situ hydrogenation by thermally activated atomic hydrogen was performed and examined. This study provides direct evidence that the exposure to ambient conditions and medium temperature ambient annealing have a pronounced effect on the hydrogen-carbon bonding configuration onto the nano-diamond surfaces. In-situ 1000 °C annealing results in irreversible changes of the film surface and partial nano-diamond silicidation.

  20. Comparative study of turbulent mixing in jet in cross-flow configurations using LES

    International Nuclear Information System (INIS)

    Wegner, B.; Huai, Y.; Sadiki, A.

    2004-01-01

    Mixing processes in turbulent fluid motion are of fundamental interest in many situations in engineering practice. Due to its practical importance in a vast number of applications, the generic configuration of the jet in cross-flow has been studied extensively in the past. Recently, the question has received a lot of attention, whether the unsteady behavior of the jet in cross-flow can be influenced by either active or passive means in order to control and enhance the mixing process. In the present paper, we use the large eddy simulation (LES) methodology to investigate how turbulent mixing can be enhanced by varying the angle between the jet and the oncoming cross-flow. After validating the computations against measurements by Andreopoulos and Rodi, we analyze qualitatively and quantitatively the mixing process for three configurations with different angles. It is shown that the inclination influences the characteristics of vortical structures and secondary motion which in turn have an effect on the mixing process. Besides a PDF of the passive scalar and a scalar energy spectrum, a mixedness parameter is used to provide information with respect to the quality and rate of mixing

  1. Study of the joining of polycarbonate panels in butt joint configuration through friction stir welding

    Science.gov (United States)

    Astarita, Antonello; Boccarusso, Luca; Carrino, Luigi; Durante, Massimo; Minutolo, Fabrizio Memola Capece; Squillace, Antonino

    2018-05-01

    Polycarbonate sheets, 3 mm thick, were successfully friction stir welded in butt joint configuration. Aiming to study the feasibility of the process and the influence of the process parameters joints under different processing conditions, obtained by varying the tool rotational speed and the tool travel speed, were realized. Tensile tests were carried out to characterize the joints. Moreover the forces arising during the process were recorded and carefully studied. The experimental outcomes proved the feasibility of the process when the process parameters are properly set, joints retaining more than 70% of the UTS of the base material were produced. The trend of the forces was described and explained, the influence of the process parameters was also introduced.

  2. Numerical investigation of the effect of the configuration of ExoMars landing platform propulsion system on the interaction of supersonic jets with the surface of Mars

    Science.gov (United States)

    Kagenov, Anuar; Glazunov, Anatoliy; Kostyushin, Kirill; Eremin, Ivan; Shuvarikov, Vladimir

    2017-10-01

    This paper presents the results of numerical investigations of the interaction with the Mars surface of four supersonic jets of ExoMars landing platform propulsion system. The cases of impingement of supersonic jets on a curved surface are considered depending on the values of propulsion system thrust. According to the results of numerical studies are obtained the values of normal stresses on the surface of Mars at altitudes of 1.0, 0.5 and 0.3 meter to the surface of the landing. To define the occurring shear stresses Mohr-Coulomb theory was used. The maximum values of shear stresses were defined for the following types of soil of Mars: drift material, crusty to cloddy material, blocky material, sand and Mojave Mars simulant. The conducted evaluations showed, regardless of the propulsion system configuration, that when the final stage of the controlled landing of the ExoMars landing platform, the erosion of the Mars regolith would be insignificant. The estimates are consistent with the available data from previous Mars missions.

  3. Study of the full-service and low-cost carriers network configuration

    Directory of Open Access Journals (Sweden)

    Oriol Lordan

    2014-10-01

    Full Text Available Purpose: The network strategies used by airline carriers have been a recurring subject in air transport research. The aim of this paper is to investigate the relationship between the different operational characteristics of the airline and its route network configuration. Design/methodology/approach: The two main airline carrier typologies - Full-Service and Low-Cost carriers – are analysed using empirical models developed on complex network research relating them to the business model of the airlines. Findings and Originality/value: Just in Europe, one can differentiate between Full-Service and Low-Cost Carriers by complex network analyses. In this process, it has been also found that new concept Low-Cost Carriers, such as Vueling, have network properties closer to Full-Service Carriers. Research limitations/implications: This paper has a limited sample, as includes 26 airline case studies from Europe, United States and Asia. Practical implications: The analysis carried out in this research can help to the assessment of the evolution of the strategies of airline carriers, and has also operational implications, since the configuration of an airline route network can determine its resilience to attacks and errors. Social implications: A better understanding of the properties of airline route networks can benefit airlines, passengers and another stakeholders of the air transport industry. Originality/value: Current research on air transport networks has only considered the global or regional level, but few studies have addressed the study of airline transport networks, and its relationship with their business model.

  4. Dyadic Configurations of Sexual Problems Among Older U.S. Adults: A National Study.

    Science.gov (United States)

    Das, Aniruddha

    2017-07-04

    Using data from the 2010-2011 National Social Life Health and Aging Project (NSHAP)-a nationally representative probability sample of older U.S. adults as well as their partners-this study provides the first comprehensive, population-based analysis of dyadic configurations of sexual problems and their correlates among those aged 60 to 90 years. Results suggest the majority of late-life partnerships (N = 854) may not have a heavy burden of sexual difficulties. However, almost a fifth (18.21%) of partnered older women do not abstain from sex despite low sexual motivation and capacity. This relational "type" seems unlinked to demographic or health attributes, and may be driven more by partnership strains. In addition, an "at risk" group with consistent sexual problems, arguably due to age-related decline, comprises 27.16% of all late-life couples.

  5. Experimental study on highly collisional edge plasmas in W7-AS island divertor configurations

    International Nuclear Information System (INIS)

    Grigull, P.; Hildebrandt, D.; Sardei, F.; Feng, Y.; Herre, G.; Herrmann, A.; Hofmann, J.V.; Kisslinger, J.; Kuehner, G.; Niedermeyer, H.; Schneider, R.; Verbeek, H.; Wagner, F.; Wolf, R.; Zhang, X.D.

    1997-01-01

    Edge plasma scenarios in island divertor configurations ('natural' magnetic islands intersected by targets) are studied by comparing data from moderate to high density NBI discharges with 3D code (EMC3/EIRENE) results. The data strongly indicate that high recycling with significant particle flux enhancement was achieved in this geometry. But, plasma pressure losses towards the targets are relatively strong, and high recycling sets in only at n e >10 20 m -3 . The respective density enhancement in front of the targets is moderate (up to a factor of about three relative to the upstream density). These scenarios are also in basic agreement with B2/EIRENE code predictions. At n e >1.5 x 10 20 m -3 detachment seems to develop. Improvements are expected from additional coils controlling the field line pitch inside the islands, and from optimized targets which will better focus recycling neutrals into the islands. Both are in preparation. (orig.)

  6. Field-Reversed Configuration Power Plant Critical-Issue Scoping Study

    Energy Technology Data Exchange (ETDEWEB)

    Santarius, J. F.; Mogahed, E. A.; Emmert, G. A.; Khater, H. Y.; Nguyen, C. N.; Ryzhkov, S. V.; Stubna, M. D.

    2000-03-31

    A team from the Universities of Wisconsin, Washington, and Illinois performed an engineering scoping study of critical issues for field-reversed configuration (FRC) power plants. The key tasks for this research were (1) systems analysis for deuterium-tritium (D-T) FRC fusion power plants, and (2) conceptual design of the blanket and shield module for an FRC fusion core. For the engineering conceptual design of the fusion core, the project team focused on intermediate-term technology. For example, one decision was to use steele structure. The FRC systems analysis led to a fusion power plant with attractive features including modest size, cylindrical symmetry, good thermal efficiency (52%), relatively easy maintenance, and a high ratio of electric power to fusion core mass, indicating that it would have favorable economics.

  7. Field-Reversed Configuration Power Plant Critical-Issue Scoping Study

    International Nuclear Information System (INIS)

    Santarius, J. F.; Mogahed, E. A.; Emmert, G. A.; Khater, H. Y.; Nguyen, C. N.; Ryzhkov, S. V.; Stubna, M. D.

    2000-01-01

    A team from the Universities of Wisconsin, Washington, and Illinois performed an engineering scoping study of critical issues for field-reversed configuration (FRC) power plants. The key tasks for this research were (1) systems analysis for deuterium-tritium (D-T) FRC fusion power plants, and (2) conceptual design of the blanket and shield module for an FRC fusion core. For the engineering conceptual design of the fusion core, the project team focused on intermediate-term technology. For example, one decision was to use steele structure. The FRC systems analysis led to a fusion power plant with attractive features including modest size, cylindrical symmetry, good thermal efficiency (52%), relatively easy maintenance, and a high ratio of electric power to fusion core mass, indicating that it would have favorable economics

  8. Measuring the performance of business model configurations: A field study from the medico tech industry

    DEFF Research Database (Denmark)

    Thomsen, Peter; Nielsen, Christian; Lund, Morten

    . Findings – Our findings illustrate the process of translating business models to KPIs. This is achieved by translating the identified business model configuration to a set of value drivers that are then translated to KPIs. Our data illustrates difficulties in narrowing down the amount of KPIs...... to a reasonable amount and how applying the main storyline and focusing on key value drivers are mechanisms that support this process. Research limitations/implications – This study explores the notions of linking KPIs to distinct ways of creating value. Some difficulties are found in generalizing the results due...... to lack of cross-industry datapoints. Practical implications – Managers need a decision support tool that can provide inspiration for which KPIs that in total best support the value creation mechanisms of their firm. Instead of choosing KPIs from random lists, the KPIs suggested through the 5V ontology...

  9. Dynamic studies of multiple configurations of CERN's Antiproton Decelerator Target core under proton beam impact

    CERN Document Server

    AUTHOR|(CDS)2248381

    Antiprotons, like many other exotic particles, are produced by impacting high energy proton beams onto fixed targets. At the European Organization for Nuclear Research (CERN), this is done in the Antiproton Decelerator (AD) Facility. The engineering challenges related to the design of an optimal configuration of the AD-Target system derive from the extremely high energy depositions reached in the very thin target core as a consequence of each proton beam impact. A new target design is foreseen for operation after 2021, triggering multiple R&D activities since 2013 for this purpose. The goal of the present Master Thesis is to complement these activities with analytical and numerical calculations, delving into the phenomena associated to the dynamic response of the target core. In this context, two main studies have been carried out. First, the experimental data observed in targets subjected to low intensity proton pulses was cross-checked with analytical and computational methods for modal analysis, applie...

  10. A numerical study of candidate transverse fuel injector configurations in the Langley scramjet engine

    Science.gov (United States)

    Drummond, J. P.

    1980-01-01

    A computer program has been developed that numerically solves the two-dimensional Navier-Stokes and species equations near one or more transverse hydrogen fuel injectors in a scramjet engine. The program currently computes the turbulent mixing and reaction of hydrogen fuel and air, and allows the study of separated regions of the flow immediately preceding and following the injectors. The complex shock-expansion structure produced by the injectors in this region of the engine can also be represented. Results are presented that describe the flow field near two opposing transverse fuel injectors and two opposing staged (multiple) injectors, and comparisons between the two configurations are made to assess their mixing and flameholding qualities.

  11. Comparing Two Operating Configurations in a Full-Scale Arsenic Removal Plant. Case Study: Guatemala

    Directory of Open Access Journals (Sweden)

    Sofía E. Garrido Hoyos

    2013-06-01

    Full Text Available The present study was conducted in Naranjo County located in the municipality of Mixco, Guatemala. The water supply source comes from two wells with a maximum flow of 25.24 and 33.44 L·s−1. The main problem with this source is the high arsenic concentration—between 0.1341 and 0.1671 mg·L−1. The aim of this study was to conduct laboratory tests, basic engineering and supervision of the construction and evaluation of an operations plant using two configurations, A (low-rate sedimentation and ceramic filter and B (high-rate sedimentation and clinoptilolite filter, to remove arsenic present in water for human use and consumption. This plant supplies water to Naranjo County in Mixco, Guatemala (5000 inhabitants. First, a laboratory Jar Test was performed to evaluate arsenic removal efficiency. And second, a conventional clarification plant was then built (design flow: 25.24 L·s−1. The best results were achieved with configuration B, with the following reagents and dosage as defined by the laboratory tests: 10 mg L−1 ferric chloride as coagulant; 1.8 mg·L−1 CH-polyfocal as flocculant and 0.4 mg L−1 MIT03 as color removal; 1 mg L−1 sodium hypochlorite as oxidant and adjusting pH to ≈7.0 with sodium hydroxide. Once the plant began operating, the efficiency of the treatment process was evaluated. The maximum elimination efficiencies were obtained 100% for turbidity (0 UTN, 89.54% (3.66 UPt-Co for color and 96.80% (0.005 mg L−1 for arsenic, values that comply with Guatemalan standards. For this case, the relation between Fe(III dosage/mg and As(V removal was 1:46.

  12. Face configuration affects speech perception: Evidence from a McGurk mismatch negativity study

    DEFF Research Database (Denmark)

    Eskelund, Kasper; MacDonald, Ewen; Andersen, Tobias

    2015-01-01

    We perceive identity, expression and speech from faces. While perception of identity and expression depends crucially on the configuration of facial features it is less clear whether this holds for visual speech perception. Facial configuration is poorly perceived for upside-down faces as demonst...

  13. Earth Observatory Satellite system definition study. Report no. 3: Design/cost tradeoff studies. Appendix D: EOS configuration design data. Part 2: Data management system configuration

    Science.gov (United States)

    1974-01-01

    The Earth Observatory Satellite (EOS) data management system (DMS) is discussed. The DMS is composed of several subsystems or system elements which have basic purposes and are connected together so that the DMS can support the EOS program by providing the following: (1) payload data acquisition and recording, (2) data processing and product generation, (3) spacecraft and processing management and control, and (4) data user services. The configuration and purposes of the primary or high-data rate system and the secondary or local user system are explained. Diagrams of the systems are provided to support the systems analysis.

  14. Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.

    Science.gov (United States)

    Casanova, David

    2012-08-28

    The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S(0)) and excited (S(1)) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S(0)/S(1) conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-), and 1(3)B(u)(-) states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to

  15. Supporting Tablet Configuration, Tracking, and Infection Control Practices in Digital Health Interventions: Study Protocol.

    Science.gov (United States)

    Furberg, Robert D; Ortiz, Alexa M; Zulkiewicz, Brittany A; Hudson, Jordan P; Taylor, Olivia M; Lewis, Megan A

    2016-06-27

    Tablet-based health care interventions have the potential to encourage patient care in a timelier manner, allow physicians convenient access to patient records, and provide an improved method for patient education. However, along with the continued adoption of tablet technologies, there is a concomitant need to develop protocols focusing on the configuration, management, and maintenance of these devices within the health care setting to support the conduct of clinical research. Develop three protocols to support tablet configuration, tablet management, and tablet maintenance. The Configurator software, Tile technology, and current infection control recommendations were employed to develop three distinct protocols for tablet-based digital health interventions. Configurator is a mobile device management software specifically for iPhone operating system (iOS) devices. The capabilities and current applications of Configurator were reviewed and used to develop the protocol to support device configuration. Tile is a tracking tag associated with a free mobile app available for iOS and Android devices. The features associated with Tile were evaluated and used to develop the Tile protocol to support tablet management. Furthermore, current recommendations on preventing health care-related infections were reviewed to develop the infection control protocol to support tablet maintenance. This article provides three protocols: the Configurator protocol, the Tile protocol, and the infection control protocol. These protocols can help to ensure consistent implementation of tablet-based interventions, enhance fidelity when employing tablets for research purposes, and serve as a guide for tablet deployments within clinical settings.

  16. Do governance choices matter in health care networks?: an exploratory configuration study of health care networks

    Science.gov (United States)

    2013-01-01

    Background Health care networks are widely used and accepted as an organizational form that enables integrated care as well as dealing with complex matters in health care. However, research on the governance of health care networks lags behind. The research aim of our study is to explore the type and importance of governance structure and governance mechanisms for network effectiveness. Methods The study has a multiple case study design and covers 22 health care networks. Using a configuration view, combinations of network governance and other network characteristics were studied on the level of the network. Based on interview and questionnaire data, network characteristics were identified and patterns in the data looked for. Results Neither a dominant (or optimal) governance structure or mechanism nor a perfect fit among governance and other characteristics were revealed, but a number of characteristics that need further study might be related to effective networks such as the role of governmental agencies, legitimacy, and relational, hierarchical, and contractual governance mechanisms as complementary factors. Conclusions Although the results emphasize the situational character of network governance and effectiveness, they give practitioners in the health care sector indications of which factors might be more or less crucial for network effectiveness. PMID:23800334

  17. A qualitative examination of wheelchair configuration for optimal mobility performance in wheelchair sports : a pilot study

    NARCIS (Netherlands)

    Mason, Barry S.; Porcellato, Lorna; van der Woude, Lucas H. V.; Goosey-Tolfrey, Victoria L.

    Objective: To examine wheelchair athletes' perceptions of wheelchair configuration in relation to aspects of mobility performance. Methods: Nine elite wheelchair athletes from wheelchair basketball, wheelchair rugby and wheelchair tennis were interviewed using a semi-structured format. Interview

  18. Parametric study and performance analysis of hybrid rocket motors with double-tube configuration

    Science.gov (United States)

    Yu, Nanjia; Zhao, Bo; Lorente, Arnau Pons; Wang, Jue

    2017-03-01

    The practical implementation of hybrid rocket motors has historically been hampered by the slow regression rate of the solid fuel. In recent years, the research on advanced injector designs has achieved notable results in the enhancement of the regression rate and combustion efficiency of hybrid rockets. Following this path, this work studies a new configuration called double-tube characterized by injecting the gaseous oxidizer through a head end injector and an inner tube with injector holes distributed along the motor longitudinal axis. This design has demonstrated a significant potential for improving the performance of hybrid rockets by means of a better mixing of the species achieved through a customized injection of the oxidizer. Indeed, the CFD analysis of the double-tube configuration has revealed that this design may increase the regression rate over 50% with respect to the same motor with a conventional axial showerhead injector. However, in order to fully exploit the advantages of the double-tube concept, it is necessary to acquire a deeper understanding of the influence of the different design parameters in the overall performance. In this way, a parametric study is carried out taking into account the variation of the oxidizer mass flux rate, the ratio of oxidizer mass flow rate injected through the inner tube to the total oxidizer mass flow rate, and injection angle. The data for the analysis have been gathered from a large series of three-dimensional numerical simulations that considered the changes in the design parameters. The propellant combination adopted consists of gaseous oxygen as oxidizer and high-density polyethylene as solid fuel. Furthermore, the numerical model comprises Navier-Stokes equations, k-ε turbulence model, eddy-dissipation combustion model and solid-fuel pyrolysis, which is computed through user-defined functions. This numerical model was previously validated by analyzing the computational and experimental results obtained for

  19. Study on dew point evaporative cooling system with counter-flow configuration

    KAUST Repository

    Lin, J.

    2015-12-18

    Dew point evaporative cooling has great potential as a disruptive process for sensible cooling of air below its entering wet bulb temperature. This paper presents an improved mathematical model for a single-stage dew point evaporative cooler in a counter-flow configuration. Longitudinal heat conduction and mass diffusion of the air streams, channel plate and water film, as well as the temperature difference between the plate and water film, are accounted for in the model. Predictions of the product air temperature are validated using three sets of experimental data within a discrepancy of 4%. The cooler’s heat and mass transfer process is analyzed in terms of its cooling capacity intensity, water evaporation intensity, and overall heat transfer coefficient along the channel. Parametric studies are conducted at different geometric and operating conditions. For the conditions evaluated, the study reveals that (1) the saturation point of the working air occurs at a fixed point regardless of the inlet air conditions, and it is mainly influenced by the working air ratio and channel height; (2) the intensity of the water evaporation approaches a minimum at 0.2 to 0.3m from the entrance; (3) the wet channel can be separated into two zones, and the overall heat transfer coefficient is above 100W/(m2·K) after the temperature of water film becomes higher than the working air temperature.

  20. The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

    International Nuclear Information System (INIS)

    Luppi, Eleonora; Head-Gordon, Martin

    2013-01-01

    We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model

  1. Configuration and local elastic interaction of ferroelectric domains and misfit dislocation in PbTiO3/SrTiO3 epitaxial thin films

    Directory of Open Access Journals (Sweden)

    Takanori Kiguchi, Kenta Aoyagi, Yoshitaka Ehara, Hiroshi Funakubo, Tomoaki Yamada, Noritaka Usami and Toyohiko J Konno

    2011-01-01

    Full Text Available We have studied the strain field around the 90° domains and misfit dislocations in PbTiO3/SrTiO3 (001 epitaxial thin films, at the nanoscale, using the geometric phase analysis (GPA combined with high-resolution transmission electron microscopy (HRTEM and high-angle annular dark field––scanning transmission electron microscopy (HAADF-STEM. The films typically contain a combination of a/c-mixed domains and misfit dislocations. The PbTiO3 layer was composed from the two types of the a-domain (90° domain: a typical a/c-mixed domain configuration where a-domains are 20–30 nm wide and nano sized domains with a width of about 3 nm. In the latter case, the nano sized a-domain does not contact the film/substrate interface; it remains far from the interface and stems from the misfit dislocation. Strain maps obtained from the GPA of HRTEM images show the elastic interaction between the a-domain and the dislocations. The normal strain field and lattice rotation match each other between them. Strain maps reveal that the a-domain nucleation takes place at the misfit dislocation. The lattice rotation around the misfit dislocation triggers the nucleation of the a-domain; the normal strains around the misfit dislocation relax the residual strain in a-domain; then, the a-domain growth takes place, accompanying the introduction of the additional dislocation perpendicular to the misfit dislocation and the dissociation of the dislocations into two pairs of partial dislocations with an APB, which is the bottom boundary of the a-domain. The novel mechanism of the nucleation and growth of 90° domain in PbTiO3/SrTiO3 epitaxial system has been proposed based on above the results.

  2. A study of shock mitigating materials in a split Hopkinson bar configuration

    International Nuclear Information System (INIS)

    Bateman, V.I.; Bell, R.G. III; Brown, F.A.; Hansen, N.R.

    1996-01-01

    Sandia National Laboratories (SNL) designs mechanical systems with electronics that must survive high shock environments. These mechanical systems include penetrators that must survive soil, rock, and ice penetration, nuclear transportation casks that must survive transportation environments, and laydown weapons that must survive delivery impact of 125-fps. These mechanical systems contain electronics that may operate during and after the high shock environment and that must be protected from the high shock environments. A study has been started to improve the packaging techniques for the advanced electronics utilized in these mechanical systems because current packaging techniques are inadequate for these more sensitive electronics. In many cases, it has been found that the packaging techniques currently used not only do not mitigate the shock environment but actually amplify the shock environment. An ambitious goal for this packaging study is to avoid amplification and possibly attenuate the shock environment before it reaches the electronics contained in the various mechanical system. As part of the investigation of packaging techniques, a two part study of shock mitigating materials is being conducted. This paper reports the first part of the shock mitigating materials study. A study to compare three thicknesses (0.125, 0.250, and 0.500 in.) of seventeen, unconfined materials for their shock mitigating characteristics has been completed with a split Hopkinson bar configuration. The nominal input as measured by strain gages on the incident Hopkinson bar is 50 fps at sign 100 micros for these tests. It is hypothesized that a shock mitigating material has four purposes: to lengthen the shock pulse, to attenuate the shock pulse, to mitigate high frequency content in the shock pulse, and to absorb energy. Both time domain and frequency domain analyses of the split Hopkinson bar data have been performed to compare the materials' achievement of these purposes

  3. Study on the Performance of the “Pendulor” Wave Energy Converter in an Array Configuration

    Directory of Open Access Journals (Sweden)

    Sudath Prasanna Gunawardane

    2016-04-01

    Full Text Available For over three decades the “Pendulor” wave energy device has had a significant influence in this field, triggering several research endeavours. It includes a top-hinged flap propelled by the standing waves produced in a caisson with a back wall on the leeward side. However, one of the main disadvantages which impedes its progress is the enormous expense involved in the construction of the custom made typical caisson structure, about a little more than one-quarter of the wave length. In this study, the influence of such design parameters on the performance of the device is investigated, via numerical modelling for a device arranged in an array configuration, for irregular waves. The potential wave theory is applied to derive the frequency-dependent hydrodynamic parameters by making a distinction in the fluid domain into a separate sea side and lee side. The Cummins equation was utilised for the development of the time domain equation of motion while the transfer function estimation methods were used to solve the convolution integrals. Finally, the device was tested numerically for irregular wave conditions for a 50 kW class unit. It was observed that in irregular wave operating conditions, the caisson chamber length could be reduced by 40% of the value estimated for the regular waves. Besides, the device demonstrated around 80% capture efficiency for irregular waves thus allowing provision for avoiding the employment of any active control.

  4. Facility Configuration Study of the High Temperature Gas-Cooled Reactor Component Test Facility

    Energy Technology Data Exchange (ETDEWEB)

    S. L. Austad; L. E. Guillen; D. S. Ferguson; B. L. Blakely; D. M. Pace; D. Lopez; J. D. Zolynski; B. L. Cowley; V. J. Balls; E.A. Harvego, P.E.; C.W. McKnight, P.E.; R.S. Stewart; B.D. Christensen

    2008-04-01

    A test facility, referred to as the High Temperature Gas-Cooled Reactor Component Test Facility or CTF, will be sited at Idaho National Laboratory for the purposes of supporting development of high temperature gas thermal-hydraulic technologies (helium, helium-Nitrogen, CO2, etc.) as applied in heat transport and heat transfer applications in High Temperature Gas-Cooled Reactors. Such applications include, but are not limited to: primary coolant; secondary coolant; intermediate, secondary, and tertiary heat transfer; and demonstration of processes requiring high temperatures such as hydrogen production. The facility will initially support completion of the Next Generation Nuclear Plant. It will secondarily be open for use by the full range of suppliers, end-users, facilitators, government laboratories, and others in the domestic and international community supporting the development and application of High Temperature Gas-Cooled Reactor technology. This pre-conceptual facility configuration study, which forms the basis for a cost estimate to support CTF scoping and planning, accomplishes the following objectives: • Identifies pre-conceptual design requirements • Develops test loop equipment schematics and layout • Identifies space allocations for each of the facility functions, as required • Develops a pre-conceptual site layout including transportation, parking and support structures, and railway systems • Identifies pre-conceptual utility and support system needs • Establishes pre-conceptual electrical one-line drawings and schedule for development of power needs.

  5. Facility Configuration Study of the High Temperature Gas-Cooled Reactor Component Test Facility

    International Nuclear Information System (INIS)

    S. L. Austad; L. E. Guillen; D. S. Ferguson; B. L. Blakely; D. M. Pace; D. Lopez; J. D. Zolynski; B. L. Cowley; V. J. Balls; E.A. Harvego, P.E.; C.W. McKnight, P.E.; R.S. Stewart; B.D. Christensen

    2008-01-01

    A test facility, referred to as the High Temperature Gas-Cooled Reactor Component Test Facility or CTF, will be sited at Idaho National Laboratory for the purposes of supporting development of high temperature gas thermal-hydraulic technologies (helium, helium-Nitrogen, CO2, etc.) as applied in heat transport and heat transfer applications in High Temperature Gas-Cooled Reactors. Such applications include, but are not limited to: primary coolant; secondary coolant; intermediate, secondary, and tertiary heat transfer; and demonstration of processes requiring high temperatures such as hydrogen production. The facility will initially support completion of the Next Generation Nuclear Plant. It will secondarily be open for use by the full range of suppliers, end-users, facilitators, government laboratories, and others in the domestic and international community supporting the development and application of High Temperature Gas-Cooled Reactor technology. This pre-conceptual facility configuration study, which forms the basis for a cost estimate to support CTF scoping and planning, accomplishes the following objectives: (1) Identifies pre-conceptual design requirements; (2) Develops test loop equipment schematics and layout; (3) Identifies space allocations for each of the facility functions, as required; (4) Develops a pre-conceptual site layout including transportation, parking and support structures, and railway systems; (5) Identifies pre-conceptual utility and support system needs; and (6) Establishes pre-conceptual electrical one-line drawings and schedule for development of power needs

  6. A study of shock mitigating materials in a split Hopkinson bar configuration. Phase 1

    International Nuclear Information System (INIS)

    Bateman, V.I.; Brown, F.A.; Hansen, N.R.

    1998-06-01

    Sandia National Laboratories (SNL) designs mechanical systems with electronics that must survive high shock environments. These mechanical systems include penetrators that must survive soil, rock, and ice penetration, nuclear transportation casks that must survive transportation environments, and laydown weapons that must survive delivery impact of 125 fps. These mechanical systems contain electronics that may operate during and after the high shock environment and that must be protected from the high shock environments. A study has been started to improve the packaging techniques for the advanced electronics utilized in these mechanical systems because current packaging techniques are inadequate for these more sensitive electronics. In many cases, it has been found that the packaging techniques currently used not only do not mitigate the shock environment but actually amplify the shock environment. An ambitious goal for this packaging study is to avoid amplification and possibly attenuate the shock environment before it reaches the electronics contained in the various mechanical systems. As part of the investigation of packaging techniques, a two phase study of shock mitigating materials is being conducted. The purpose of the first phase reported here is to examine the performance of a joint that consists of shock mitigating material sandwiched in between steel and to compare the performance of the shock mitigating materials. A split Hopkinson bar experimental configuration simulates this joint and has been used to study the shock mitigating characteristics of seventeen, unconfined materials. The nominal input for these tests is an incident compressive wave with 50 fps peak (1,500 micro var-epsilon peak) amplitude and a 100 micros duration (measured at 10% amplitude)

  7. Dynamic Study of Feed-Effluent Heat Exchanger Addition on Double Bed Configuration Ammonia Reactor System within Varied Quenching Ratio

    Directory of Open Access Journals (Sweden)

    Adhi Tri Partono

    2018-01-01

    Full Text Available Ammonia is one of the most important industrial commodity due to its wide function. Ammonia synthesis reaction is an exotermic reaction. Therefore, Feed-Effluent Heat Exchanger (FEHE is added to increase thermal efficiency. However, FEHE could lead the process to experience hysteresis phenomenon due to interaction between equipments as one steady state T feed could result several T outlet. Hysteresis phenomenon may result asset losses like explosion, leakage, and loosing material integrity. Double bed reactor configuration allows us to use several operating parameters as variation to overcome hysteresis. In this review, quenching ratio was chosen to be that varied parameter. This study aims to determine how quenching ratio affects hysteresis zone by utilizing Aspen Hysys® V8.8 as simulation tool. Simulation showed that quenching ratio would narrow hysteresis zone yet increased extinction temperature that lower the conversion. Conversion profile showed that 0.2 quenching ratio got the highest conversion for system with bed volume ratio 2:1 while total volume was 30 m3. However, the feed temperature was fallen at hysteresis zone. Dynamic simulation showed that highest conversion feed temperature (10%ΔTf above extinct temperature was still able to preserve stability with descending temperature approach. Hysteresis itself started to occur at 1.7%ΔTf above extinct temperature

  8. A study of shock mitigating materials in a split Hopkinson bar configuration. Phase 2

    International Nuclear Information System (INIS)

    Bateman, V.I.; Brown, F.A.; Hansen, N.R.

    1997-01-01

    Sandia National Laboratories (SNL) designs mechanical systems with electronics that must survive high shock environments. These mechanical systems include penetrators that must survive soil and rock penetration, nuclear transportation casks that must survive transportation environments, and laydown weapons that must survive delivery impact. These mechanical systems contain electronics that may operate during and after the high shock environment and that must be protected from the high shock environments. A study has been started to improve the packaging techniques for the advanced electronics utilized in these mechanical systems because current packaging techniques are inadequate for these sensitive electronics. In many cases, it has been found that the packaging techniques currently used not only do not mitigate the shock environment but actually amplify the shock environment. An ambitious goal for this packaging study is to avoid amplification and possibly attenuate the shock environment before it reached the electronics contained in the various mechanical systems. Here, a study to compare two thickness values, 0.125 and 0.250 in. of five materials, GE RTV 630, HS II Silicone, Polysulfide Rubber, Sylgard 184, and Teflon for their shock mitigating characteristics with a split Hopkinson bar configuration has been completed. The five materials have been tested in both unconfined and confined conditions at ambient temperature and with two applied loads of 750 με peak (25 fps peak) with a 100 micros duration, measured at 10% amplitude, and 1500 με peak (50 fps peak) with a 100 micros duration, measured at 10% amplitude. The five materials have been tested at ambient, cold (-65 F), and hot (+165 F) for the unconfined condition with the 750 με peak (25 fps peak) applied load. Time domain and frequency domain analyses of the split Hopkinson bar data have been performed to compare how these materials lengthen the shock pulse, attenuate the shock pulse, reflect high

  9. Study on dew point evaporative cooling system with counter-flow configuration

    International Nuclear Information System (INIS)

    Lin, J.; Thu, K.; Bui, T.D.; Wang, R.Z.; Ng, K.C.; Chua, K.J.

    2016-01-01

    Highlights: • Numerical model for a dew point evaporative cooler verified with experiments. • Saturation point of the working air is independent of the inlet air conditions. • The intensity of cooling capacity and water evaporation are studied. • The overall heat transfer coefficient for the working air is analyzed. • The conditions to achieve sub-wet bulb cooling are examined. - Abstract: Dew point evaporative cooling has great potential as a disruptive process for sensible cooling of air below its entering wet bulb temperature. This paper presents an improved mathematical model for a single-stage dew point evaporative cooler in a counter-flow configuration. Longitudinal heat conduction and mass diffusion of the air streams, channel plate and water film, as well as the temperature difference between the plate and water film, are accounted for in the model. Predictions of the product air temperature are validated using three sets of experimental data within a discrepancy of 4%. The cooler’s heat and mass transfer process is analyzed in terms of its cooling capacity intensity, water evaporation intensity, and overall heat transfer coefficient along the channel. Parametric studies are conducted at different geometric and operating conditions. For the conditions evaluated, the study reveals that (1) the saturation point of the working air occurs at a fixed point regardless of the inlet air conditions, and it is mainly influenced by the working air ratio and channel height; (2) the intensity of the water evaporation approaches a minimum at 0.2 to 0.3 m from the entrance; (3) the wet channel can be separated into two zones, and the overall heat transfer coefficient is above 100 W/(m"2·K) after the temperature of water film becomes higher than the working air temperature.

  10. Effectiveness of pollutants removal in hybrid constructed wetlands – different configurations case study

    Directory of Open Access Journals (Sweden)

    Gajewska Magdalena

    2017-01-01

    Full Text Available In recent years, an increase in interest in hybrid constructed wetland systems (HCWs has been observed. The aim of the paper is to compare different HCW configurations in terms of mass removal rates and efficiency of pollutants removal. Analysed data have been collected at multistage constructed wetlands in Poland, which are composed by at least two beds: horizontal subsurface flow (SSHF and vertical subsurface flow (SSVF. The evaluation was focused on hybrid constructed wetlands performance with HF+VF vs. VF+HF configuration, where influent wastewater of the same composition was treated. In analysed HCWs, the effective removal of organic matter from 75.2 to 91.6% COD was confirmed. Efficiency of total nitrogen removal varied from 47.3 to 91.7%. The most effective removal of TN (8.3 g m−2 d−1 occurred in the system with VF+VF+HF configuration.

  11. Business Model Process Configurations

    DEFF Research Database (Denmark)

    Taran, Yariv; Nielsen, Christian; Thomsen, Peter

    2015-01-01

    , by developing (inductively) an ontological classification framework, in view of the BM process configurations typology developed. Design/methodology/approach – Given the inconsistencies found in the business model studies (e.g. definitions, configurations, classifications) we adopted the analytical induction...

  12. Changing the configuration of business information systems for advanced continuous replenishment implementation : case studies of Indonesian and Dutch retailers on contingency factors that determine the configuration

    NARCIS (Netherlands)

    Nasution, Reza Ashari

    2005-01-01

    Business Information Systems (BIS) play an important role in the CR practice. The definition of BIS in this thesis includes the aspects of data, data processing activities, and data processing technologies that support those activities. The BIS configuration in a retail company shows the possibility

  13. Comparative study of receiver-side ghost wavefield attenuation on different marine acquisition configurations

    Science.gov (United States)

    Zhang, Hao; Liu, Qiancheng; Li, Hongyuan; Zhang, Yi

    2018-04-01

    In marine seismic exploration, the ghost energies (down-going waves), which arise from the reflection at the surface, are often treated as unwanted signals for data processing. The ghost wave fields interfere with the desired primary signals, leads to frequency notches and attenuation of low frequencies, which in turn downgrade the resolution of the recorded seismic data. There are two main categories of methods to solve the ghost or the so-called notch problem: the non-conventional acquisition configuration-based technique and a deghosting algorithm-based solution. The variable-depth streamer (VDS) acquisition solution is one of the most representative methods in the first category, which has become a popular solution for marine seismic acquisition to obtain broad data bandwidth. However, this approach is not as economic as the conventional constant depth streamer (CDS) acquisition, due to the precise control of the towing streamer. In addition, there are large quantities of conventionally-towed legacy data stored in the data library. Applying receiver deghosting to the CDS data thus becomes a more economical method. In theory, both types of data after deghosting should have the same bandwidth and S/N ratio, but in reality they are different. In this paper, we conduct a comparative study and evaluation to apply receiver deghosting to a set of real 2D marine data including both types of acquisition (CDS and VDS) corresponding to the same geology. The deghosting algorithm we employed is a self-sustained, inversion-based approach operated in the τ-p domain. This evaluation can help us to understand two questions: whether the VDS acquisition has more broadband characteristics compared to conventional CDS acquisition after deghosting, and whether we can achieve the identical or similar data quality (e.g., S/N ratio) through the proper deghosting algorithm for both types of data. The comparative results are illustrated and discussed.

  14. Relationship between intraocular pressure and angle configuration: an anterior segment OCT study.

    Science.gov (United States)

    Chong, Rachel S; Sakata, Lisandro M; Narayanaswamy, Arun K; Ho, Sue-Wei; He, Mingguang; Baskaran, Mani; Wong, Tien Yin; Perera, Shamira A; Aung, Tin

    2013-03-05

    To assess the relationship between intraocular pressure (IOP) and anterior chamber angle (ACA) configuration as assessed by gonioscopy and anterior segment optical coherence tomography (AS-OCT). A total of 2045 subjects aged 50 years and older, were recruited from a community clinic and underwent AS-OCT, Goldmann applanation tonometry, and gonioscopy. A quadrant was classified as closed on gonioscopy if the posterior trabecular meshwork could not be seen. A closed quadrant on AS-OCT was defined by the presence of any contact between the iris and angle wall anterior to the scleral spur. Customized software (Zhongshan Angle Assessment Program, Guangzhou, China) was used to measure AS-OCT parameters on AS-OCT scans, including anterior chamber depth, area, and volume; iris thickness (IT) and curvature; lens vault; angle opening distance; and trabecular-iris space area. IOP values were adjusted for age, sex, diabetes and hypertension status, body mass index, central corneal thickness, and presence of peripheral anterior synechiae. Mean age of study subjects was 63.2 ± 8.0 years, 52.6% were female, and 89.4% were Chinese. Mean IOP was 14.8 ± 2.4 mm Hg (range 826). IOP (mean ± SE) increased with number of quadrants with gonioscopic angle closure (none: 14.6 ± 0.2; one: 14.7 ± 0.3; two: 15.0 ± 0.3; three: 15.0 ± 0.3; four: 15.6 ± 0.3 mm Hg; P gonioscopy, with increasing IOP.

  15. Absolute configurations of phytotoxins seiricardine A and inuloxin A obtained by chiroptical studies.

    Science.gov (United States)

    Santoro, Ernesto; Mazzeo, Giuseppe; Petrovic, Ana G; Cimmino, Alessio; Koshoubu, Jun; Evidente, Antonio; Berova, Nina; Superchi, Stefano

    2015-08-01

    The absolute configuration (AC) of the plant phytotoxin inuloxin A, produced by Inula viscosa, and of the fungal phytotoxin seiricardine A, obtained from Seiridium fungi, pathogen for cypress, has been determined by experimental measurements and theoretical simulations of chiroptical properties of three related methods, namely, Optical Rotatory Dispersion (ORD), Electronic Circular Dichroism (ECD), and Vibrational Circular Dichroism (VCD). Computational prediction by Density Functional Theory (DFT) of VCD spectra and by Time-dependent DFT (TDDFT) of ORD and ECD spectra allowed to assign (7R,8R,10S) AC to naturally occurring (+)-inuloxin A. In the case of compound (-)-seiricardine A, which lacks useful for the analysis UV-Vis absorption, and thus provides a hardly detectable ECD spectrum and quite low ORD values, an introduction of a suitable chromophore by chemical derivatization was performed. The corresponding derivative, 2-O-p-bromobenzoate ester, gave rise to an intense ECD spectrum and higher ORD and VCD values. The comparison of computed spectra with the experimental ones allowed to assign (1S,2R,3aS,4S,5R,7aS) AC to (-)-2-O-p-bromobenzoate ester of seiricardine A and then to (-)-seiricardine A. This study further supports a recent trend of concerted application of more than a single chiroptical technique toward an unambiguous assignment of AC of flexible and complex natural products. Moreover, the use of chemical derivatization, with insertion of suitable chromophoric moieties has allowed to treat also UV-Vis transparent molecules by ECD and ORD spectroscopies. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Study of vortex configurations in Yb3Rh4Sn13 via minor hysteresis loops

    International Nuclear Information System (INIS)

    Sarkar, S.; Tulapurkar, A.A.; Ramakrishnan, S.; Grover, A.K.; Tomy, C.V.

    2001-01-01

    The tracings of the minor hysteresis loops in the superconductor Yb 3 Rh 4 Sn 13 (i) elucidate the path dependence in J c (H), (ii) help to reach the stable vortex configuration from a given metastable state and (iii) reveal the occurrence of step change in equilibrium magnetization across the peak effect (PE) regime. (author)

  17. Theoretical studies of field-reversed configurations (FRCs) and experimental study of the FRC during translation

    Energy Technology Data Exchange (ETDEWEB)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.; Klingner, P.L.; Linford, R.K.; McKenna, K.F.; Rej, D.J.; Schwarzmeier, J.L.; Sgro, A.; Sherwood, E.G.

    1984-08-01

    Theoretical studies of FRC stability and tranport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in 2-dimensional hybrid-code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower-hybrid-drift instability in parameter regimes relevant to experiments show good agreement with a nonlocal theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a dc solenoid, and trapped by magnetic mirrors has been studied in the FRX-C/T experiment.

  18. Theoretical studies of field-reversed configurations (FRCs) and experimental study of the FRC during translation

    International Nuclear Information System (INIS)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.

    1984-08-01

    Theoretical studies of FRC stability and tranport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in 2-dimensional hybrid-code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower-hybrid-drift instability in parameter regimes relevant to experiments show good agreement with a nonlocal theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a dc solenoid, and trapped by magnetic mirrors has been studied in the FRX-C/T experiment

  19. Theoretical studies of field-reversed configurations (FRC) and experimental study of the FRC during translation

    International Nuclear Information System (INIS)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.

    1985-01-01

    Theoretical studies of FRC stability and transport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in two-dimensional hybrid code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower hybrid drift instability in parameter regimes relevant to experiments show good agreement with a non-local theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a DC solenoid and trapped by magnetic mirrors, has been studied in the FRX-C/T experiment. Efficient transfer of particles, energy and internal magnetic flux are observed with no enhancement of loss processes over in-situ FRC experiments. The axial velocity of the FRC can be estimated reasonably well with a simple model based on conservation of energy. Internal magnetic field probing during translation shows the expected structure of poloidal field and a complex distribution of generally weak toroidal fields. Measurements of radiated power indicate that radiation is a small fraction of the total plasma power loss (typically 8%). Translation has facilitated scaling studies of confinement over a wider range of parameters than were achieved by in-situ FRX-C experiments. For example, the variable xsub(s), the ratio of the separatrix radius to the metal wall radius, has been increased to about 0.7 by allowing the FRC to expand during translation. In all cases, particle confinement times agree within a factor of two with predictions by models that assume a lower hybrid drift resistivity. However, for the conditions studied there are indications that the experimental

  20. Configuration management

    International Nuclear Information System (INIS)

    Beavers, R.R.; Sumiec, K.F.

    1989-01-01

    Increasing regulatory and industry attention has been focused on properly controlling electrical design changes. These changes can be controlled by using configuration management techniques. Typically, there are ongoing modifications to various process systems or additions due to new requirements at every power plant. Proper control of these changes requires that an organized method be used to ensure that all important parameters of the electrical auxiliary systems are analyzed and that these parameters are evaluated accurately. This process, commonly referred to as configuration management, is becoming more important on both fossil and nuclear plants. Recent NRC- and utility-initiated inspections have identified problems due to incomplete analysis of changes to electrical auxiliary systems at nuclear stations

  1. Radiofrequency catheter ablation: A study concerning electrode configuration, lesion size and potential complications

    International Nuclear Information System (INIS)

    Anfinsen, Ole-Gunnar

    1999-01-01

    The study was performed to evaluate different methods of increasing the lesion size in radiofrequency catheter ablation, which is an important issue as the clinical indications for RF ablation are extended. The safety aspects of RF ablation are also studied, both with standard catheters and with experimental ones. The studies have been performed in vitro, in an animal model and in patients. The results are presented in 5 papers with titles of: 1) 'Radiofrequency catheter ablation of procine right atrium: Increased lesion size with bipolar two-catheter technique compared to unipolar application in vitro and in vivo. 2) Bipolar radiofrequency catheter ablation creates confluent lesions at a larger interelectrode spacing than does unipolar ablation from two electrodes in porcine heart. 3) Temperature-controlled radiofrequency catheter ablation with a 10 mm tip electrode creates larger lesions without charring in the porcine heart. 4) Radiofrequency catheter ablation in vitro: The difference between tissue and catheter tip temperature depends on location of the temperature sensor. 5) The activation of platelet function, coagulation and fibrinolysis during radiofrequency catheter ablation in heparin zed patients. The main conclusions are: 1) Large RF lesions may be created either by using larger electrodes and more power in the unipolar mode, or by changing the electrode configuration and thereby the geometry of the electrical field during RF current delivery. Both the 10 mm unipolar, the dielectrode and the bipolar mode showed feasible in porcine IVC-TV isthmus and right atrial free wall ablations, but the gain in lesion length was most pronounced in the bipolar mode. 2) Crater formation and intramural haemorrhages may complicate RF ablation using high current density in the right atrial free wall. In our study this was observed with 10 mm unipolar and bipolar two-catheter ablation. Phrenic nerve injury and lesions of the adjacent pulmonary tissue are risks related to

  2. Radiofrequency catheter ablation: A study concerning electrode configuration, lesion size and potential complications

    Energy Technology Data Exchange (ETDEWEB)

    Anfinsen, Ole-Gunnar

    1999-07-01

    The study was performed to evaluate different methods of increasing the lesion size in radiofrequency catheter ablation, which is an important issue as the clinical indications for RF ablation are extended. The safety aspects of RF ablation are also studied, both with standard catheters and with experimental ones. The studies have been performed in vitro, in an animal model and in patients. The results are presented in 5 papers with titles of: 1) 'Radiofrequency catheter ablation of procine right atrium: Increased lesion size with bipolar two-catheter technique compared to unipolar application in vitro and in vivo. 2) Bipolar radiofrequency catheter ablation creates confluent lesions at a larger interelectrode spacing than does unipolar ablation from two electrodes in porcine heart. 3) Temperature-controlled radiofrequency catheter ablation with a 10 mm tip electrode creates larger lesions without charring in the porcine heart. 4) Radiofrequency catheter ablation in vitro: The difference between tissue and catheter tip temperature depends on location of the temperature sensor. 5) The activation of platelet function, coagulation and fibrinolysis during radiofrequency catheter ablation in heparin zed patients. The main conclusions are: 1) Large RF lesions may be created either by using larger electrodes and more power in the unipolar mode, or by changing the electrode configuration and thereby the geometry of the electrical field during RF current delivery. Both the 10 mm unipolar, the dielectrode and the bipolar mode showed feasible in porcine IVC-TV isthmus and right atrial free wall ablations, but the gain in lesion length was most pronounced in the bipolar mode. 2) Crater formation and intramural haemorrhages may complicate RF ablation using high current density in the right atrial free wall. In our study this was observed with 10 mm unipolar and bipolar two-catheter ablation. Phrenic nerve injury and lesions of the adjacent pulmonary tissue are risks

  3. Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

    International Nuclear Information System (INIS)

    Fukuda, Ryoichi; Ehara, Masahiro

    2015-01-01

    The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculations show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents

  4. Nuclear Fragmentation Induced by Relativistic Projectiles Studied in the 4$\\pi$ Configuration of Plastic Track Detectors

    CERN Multimedia

    2002-01-01

    % EMU19 \\\\ \\\\ The collisions of heavy ions at relativistic energies have been studied to explore a number of questions related with hot and dense nuclear matter in order to extend our knowledge of nuclear equation-of-state. There are other aspects of these interactions which are studied to expound the process of projectile and/or target disintegrations. The disintegrations in question could be simply binary fissions or more complex processes leading to spallation or complete fragmentation. These important aspects of nuclear reactions are prone to investigations with nuclear track detectors. \\\\ \\\\One of the comparatively new track detector materials, CR-39, is sensitive enough to record particles of Z~$\\geq$~6 with almost 100\\% efficiency up to highly relativistic energies. The wide angle acceptance and exclusive measurements possible with plastic track detectors offer an opportunity to use them in a variety of situations in which high energy charged fragments are produced. The off-line nature of measuring tra...

  5. Contribution to the study of magnetic fields in a configuration having radial symmetry; Contribution a l'etude des champs magnetiques dans une configuration a symetrie axiale

    Energy Technology Data Exchange (ETDEWEB)

    Bliaux, T; Durand, J P; Giraud-Carrier, C; Merard, R [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1963-07-01

    First, the method for tracing on 'Teledeltos' paper magnetic induction lines (by analogy with electrical equipotential lines) in order to obtain rapid and qualitative results, is recalled. Then the authors present, computed from the law of Biot and Savart, the values of radial and tangential components of the magnetic induction. These results are presented under the form of abaci for a configuration of parallel conductors in a rotational symmetry. Each configuration is defined by the number of conductors 1 {<=} N {<=} 12 and by the the radius R of the circle. The domain of computation of the value of the magnetic induction at point M (r, {theta}) is limited by symmetry in a sector defined by 0 {<=} r {<=} 2,5*R and 0 {<=} {theta} {<=} {theta}{sub max}. (authors) [French] Apres un rappel du trace sur papier semi-conducteur 'Teledeltos' des lignes d'induction magnetique (par analogie avec des lignes equipotentielles electriques), methode rapide qui donne des resultats qualitatifs, les auteurs presentent sous forme d'abaques les valeurs des composantes radiale et tangentielle de l'induction magnetique calculees par la loi de Biot et Savart, pour une configuration de conducteurs paralleles dans une symetrie axiale de revolution. La configuration est definie par le nombre N de conducteurs [1 {<=} N {<=} 12] et par le rayon R du cercle de repartition des conducteurs. Le point courant M (r, {theta}) est limite, pour des raisons de symetrie, dans un secteur defini par [0 {<=} r {<=} 2,5*R] et 0 {<=} {theta} {<=} {theta}{sub max}. (auteurs)

  6. A Numerical Study on Hydrodynamic Interactions between Dynamic Positioning Thrusters

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Doo Hwa; Lee, Sang Wook [University of Ulsan, Ulsan (Korea, Republic of)

    2017-06-15

    In this study, we conducted computational fluid dynamics (CFD) simulations for the unsteady hydrodynamic interaction of multiple thrusters by solving Reynolds averaged Navier-Stokes equations. A commercial CFD software, STAR-CCM+ was used for all simulations by employing a ducted thruster model with combination of a propeller and No. 19a duct. A sliding mesh technique was used to treat dynamic motion of propeller rotation and non-conformal hexahedral grid system was considered. Four different combinations in tilting and azimuth angles of the thrusters were considered to investigate the effects on the propulsion performance. We could find that thruster-hull and thruster-thruster interactions has significant effect on propulsion performance and further study will be required for the optimal configurations with the best tilting and relative azimuth angle between thrusters.

  7. Computerized study of several electrostatic, surface-ionization ion-source configurations

    Energy Technology Data Exchange (ETDEWEB)

    Balestrini, S.J.; Schuster, B.G.

    1984-08-01

    A computer-based method is presented whereby the optics of electrostatic, surface-ionization ion-source designs can be analyzed theoretically. The analysis solves for the luminosity and disperstion of a beam of charged particles at the final collimating slit and at locations preceding the slit. The performance of an ion source tested in 1960 and also some newer optical configurations are compared with theory.

  8. Supporting Tablet Configuration, Tracking, and Infection Control Practices in Digital Health Interventions: Study Protocol

    OpenAIRE

    Furberg, Robert D; Ortiz, Alexa M; Zulkiewicz, Brittany A; Hudson, Jordan P; Taylor, Olivia M; Lewis, Megan A

    2016-01-01

    Background Tablet-based health care interventions have the potential to encourage patient care in a timelier manner, allow physicians convenient access to patient records, and provide an improved method for patient education. However, along with the continued adoption of tablet technologies, there is a concomitant need to develop protocols focusing on the configuration, management, and maintenance of these devices within the health care setting to support the conduct of clinical research. Obj...

  9. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems.

    Science.gov (United States)

    Maganas, Dimitrios; DeBeer, Serena; Neese, Frank

    2018-02-08

    In this work, the efficiency of first-principles calculations of X-ray absorption spectra of large chemical systems is drastically improved. The approach is based on the previously developed restricted open-shell configuration interaction singles (ROCIS) method and its parametrized version, based on a density functional theory (DFT) ground-state determinant ROCIS/DFT. The combination of the ROCIS or DFT/ROCIS methods with the well-known machinery of the pair natural orbitals (PNOs) leads to the new PNO-ROCIS and PNO-ROCIS/DFT variants. The PNO-ROCIS method can deliver calculated metal K-, L-, and M-edge XAS spectra orders of magnitude faster than ROCIS while maintaining an accuracy with calculated spectral parameters better than 1% relative to the original ROCIS method (referred to as canonical ROCIS). The method is of a black box character, as it does not require any user adjustments, while it scales quadratically with the system size. It is shown that for large systems, the size of the virtual molecular orbital (MO) space is reduced by more than 90% with respect to the canonical ROCIS method. This allows one to compute the X-ray absorption spectra of a variety of large "real-life" chemical systems featuring hundreds of atoms using a first-principles wave-function-based approach. Examples chosen from the fields of bioinorganic and solid-state chemistry include the Co K-edge XAS spectrum of aquacobalamin [H 2 OCbl] + , the Fe L-edge XAS spectrum of deoxymyoglobin (DMb), the Ti L-edge XAS spectrum of rutile TiO 2 , and the Fe M-edge spectrum of α-Fe 2 O 3 hematite. In the largest calculations presented here, molecules with more than 700 atoms and cluster models with more than 50 metal centers were employed. In all the studied cases, very good to excellent agreement with experiment is obtained. It will be shown that the PNO-ROCIS method provides an unprecedented performance of wave-function-based methods in the field of computational X-ray spectroscopy.

  10. Experimental and Computational Studies of the Flow Over a Sting Mounted Planetary Probe Configuration

    Science.gov (United States)

    Holden, Michael S.; Harvey, John K.; Boyd, Iain D.; George, Jyothish; Horvath, Thomas J.

    1997-01-01

    This paper summarizes the results of a series of experimental studies in the LENS shock tunnel and computations with DSMC and Navier Stokes codes which have been made to examine the aerothermal and flowfield characteristics of the flow over a sting-supported planetary probe configuration in hypervelocity air and nitrogen flows. The experimental program was conducted in the LENS hypervelocity shock tunnel at total enthalpies of 5and 10 MJkg for a range of reservoir pressure conditions from 70 to 500 bars. Heat transfer and pressure measurements were made on the front and rear face of the probe and along the supporting sting. High-speed and single shot schlieren photography were also employed to examine the flow over the model and the time to establish the flow in the base recirculation region. Predictions of the flowfield characteristics and the distributions of heat transfer and pressure were made with DSMC codes for rarefied flow conditions and with the Navier-Stokes solvers for the higher pressure conditions where the flows were assumed to be laminar. Analysis of the time history records from the heat transfer and pressure instrumentation on the face of the probe and in the base region indicated that the base flow was fully established in under 4 milliseconds from flow initiation or between 35 and 50 flow lengths based on base height. The measurements made in three different tunnel entries with two models of identical geometries but with different instrumentation packages, one prepared by NASA Langley and the second prepared by CUBRC, demonstrated good agreement between heat transfer measurements made with two different types of thin film and coaxial gage instrumentation. The measurements of heat transfer and pressure to the front face of the probe were in good agreement with theoretical predictions from both the DSMC and Navier Stokes codes. For the measurements made in low density flows, computations with the DSMC code were found to compare well with the

  11. Feasibility study of a dual detector configuration concept for simultaneous megavoltage imaging and dose verification in radiotherapy

    International Nuclear Information System (INIS)

    Deshpande, Shrikant; McNamara, Aimee L.; Holloway, Lois; Metcalfe, Peter; Vial, Philip

    2015-01-01

    IMRT test patterns and clinical IMRT beams had gamma pass rates of ≥98% at 2%/2 mm criteria. In terms of imaging performance, the measured CNR and spatial resolution (f 50 ) were 263.23 ± 24.85 and 0.4025 ± 1.25 × 10 −3 for dual detector configuration and 324 ± 26.65 and 0.4141 ± 1.14 × 10 −3 for reference imaging configuration, respectively. The CNR and spatial resolution were quantitatively worse in the dual detector configuration due to the additional backscatter. The difference in imaging performance was not visible in qualitative assessment of phantom images. Conclusions: Combining a commercially available ICA dosimetry device with a conventional EPID did not significantly detract from the performance of either device. Further improvements in imaging performance may be achieved with an optimized design. This study demonstrates the feasibility of a dual detector concept for simultaneous imaging and dosimetry in radiation therapy

  12. Convergence patterns of the configuration-interaction expansion for excited 21S and 31S states of the helium atom

    International Nuclear Information System (INIS)

    Jankowski, K.; Malinowski, P.; Polasik, M.

    1977-01-01

    The convergence patterns of the l expansion of the wavefunction for the excited 2 1 S and 3 1 S states of the helium atom are studied by means of the variational method. Particular attention is devoted to the radial energy limits. (author)

  13. Configurations and implementation of payroll system using open source erp: a case study of Koperasi PT Sri

    Science.gov (United States)

    Terminanto, A.; Swantoro, H. A.; Hidayanto, A. N.

    2017-12-01

    Enterprise Resource Planning (ERP) is an integrated information system to manage business processes of companies of various business scales. Because of the high cost of ERP investment, ERP implementation is usually done in large-scale enterprises, Due to the complexity of implementation problems, the success rate of ERP implementation is still low. Open Source System ERP becomes an alternative choice of ERP application to SME companies in terms of cost and customization. This study aims to identify characteristics and configure the implementation of OSS ERP Payroll module in KKPS (Employee Cooperative PT SRI) using OSS ERP Odoo and using ASAP method. This study is classified into case study research and action research. Implementation of OSS ERP Payroll module is done because the HR section of KKPS has not been integrated with other parts. The results of this study are the characteristics and configuration of OSS ERP payroll module in KKPS.

  14. Symmetries of cluster configurations

    International Nuclear Information System (INIS)

    Kramer, P.

    1975-01-01

    A deeper understanding of clustering phenomena in nuclei must encompass at least two interrelated aspects of the subject: (A) Given a system of A nucleons with two-body interactions, what are the relevant and persistent modes of clustering involved. What is the nature of the correlated nucleon groups which form the clusters, and what is their mutual interaction. (B) Given the cluster modes and their interaction, what systematic patterns of nuclear structure and reactions emerge from it. Are there, for example, families of states which share the same ''cluster parents''. Which cluster modes are compatible or exclude each other. What quantum numbers could characterize cluster configurations. There is no doubt that we can learn a good deal from the experimentalists who have discovered many of the features relevant to aspect (B). Symmetries specific to cluster configurations which can throw some light on both aspects of clustering are discussed

  15. Impact on cost accuracy and profitability from implementing product configuration system – A case-study

    DEFF Research Database (Denmark)

    Myrodia, Anna; Kristjansdottir, Katrin; Hvam, Lars

    2015-01-01

    This article aims at analyzing the impacts from implementing a product configuration system (PCS) on company profitability and improved cost estimations in the sales phase. Companies that have implemented PCSs have achieved substantial benefits in terms of being more in control of their product...... assortment, making the right decisions in the sales phase and increased sales of optimal products. Those benefits should have direct impact on improved profitability in terms of increased contribution ratios and more accurate cost estimations used to determine the price in the budgetary quotations...... and accuracy of the cost estimation in the sales phase can be achieved from implementing a PCS....

  16. CFRX, a one-and-a-quarter-dimensional transport code for field-reversed configuration studies

    International Nuclear Information System (INIS)

    Hsiao Mingyuan

    1989-01-01

    A one-and-a-quarter-dimensional transport code, which includes radial as well as some two-dimensional effects for field-reversed configurations, is described. The set of transport equations is transformed to a set of new independent and dependent variables and is solved as a coupled initial-boundary value problem. The code simulation includes both the closed and open field regions. The axial effects incorporated include global axial force balance, axial losses in the open field region, and flux surface averaging over the closed field region. A typical example of the code results is also given. (orig.)

  17. Study of ground-state configuration of neutron-rich aluminium isotopes through electromagnetic excitation

    International Nuclear Information System (INIS)

    Chakraborty, S.; Datta Pramanik, U.; Chatterjee, S.

    2013-01-01

    The region of the nuclear chart around neutron magic number, N∼20 and proton number (Z), 10≤ Z≤12 is known as the Island of Inversion. The valance neutron(s) of these nuclei, even in their ground state, are most likely occupying the upper pf orbitals which are normally lying above sd orbitals, N∼20 shell closure. Nuclei like 34,35 Al are lying at the boundary of this Island of Inversion. Little experimental information about their ground state configuration are available in literature

  18. D-shaped configurations in FTU for testing liquid lithium limiter: Preliminary studies and experiments

    Directory of Open Access Journals (Sweden)

    G. Ramogida

    2017-08-01

    A possible alternative connection of the poloidal field coils in FTU is here proposed, with the aim of achieving a true X-point configuration with a magnetic single null well inside the plasma chamber and strike points on the lithium limiter. A preliminary assessment of this design allowed estimating the required power supply upgrade and showed its compatibility with the existing mechanical structure and cooling system, at least for plasmas with current up to 300 kA and flat-top duration up to 4s.

  19. Compensation of the long-range beam-beam interactions as a path towards new configurations for the high luminosity LHC

    Directory of Open Access Journals (Sweden)

    Stéphane Fartoukh

    2015-12-01

    Full Text Available Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β^{*} and type of optics (flat or round, and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the long-range beam-beam effects [J. P. Koutchouk, CERN Report No. LHC-Project-Note 223, 2000], therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the final focus quadrupoles. In this paper, a semianalytical approach is developed for the compensation of the long-range beam-beam interactions with current wires. This reveals the possibility of achieving optimal correction through a careful adjustment of the aspect ratio of the β functions at the wire position. We consider the baseline luminosity upgrade plan of the Large Hadron Collider (HL-LHC project, and compare it to alternative scenarios, or so-called “configurations,” where modifications are applied to optics, crossing angle, or orientation of the crossing plane in the two low-β insertions of the ring. For all these configurations, the beneficial impact of beam-beam compensation devices is then demonstrated on the tune footprint, the dynamical aperture, and/or the frequency map analysis of the nonlinear beam dynamics as the main figures of merit.

  20. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael; Maganas, Dimitrios; Neese, Frank [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); DeBeer, Serena [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853 (United States)

    2013-05-28

    A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method, one first calculates the ground state and a number of excited states of the non-relativistic Hamiltonian. By construction, the total spin is a good quantum number in each of these states. For a ground state with total spin S excited states with spin S Prime = S, S - 1, and S + 1 are constructed. Using Wigner-Eckart algebra, all magnetic sublevels with M{sub S}= S, Horizontal-Ellipsis , -S for each multiplet of spin S are obtained. The spin-orbit operator is represented by a mean-field approximation to the full Breit-Pauli spin-orbit operator and is diagonalized over this N-particle basis. This is equivalent to a quasi-degenerate treatment of the spin-orbit interaction to all orders. Importantly, the excitation space spans all of the molecular multiplets that arise from the atomic Russell-Saunders terms. Hence, the method represents a rigorous first-principles approach to the complicated low-symmetry molecular multiplet problem met in L-edge X-ray absorption spectroscopy. In order to gain computational efficiency, as well as additional accuracy, the excitation space is restricted to single excitations and the configuration interaction matrix is slightly parameterized in order to account for dynamic correlation effects in an average way. To this end, it is advantageous to employ Kohn-Sham rather than Hartree-Fock orbitals thus defining the density functional theory/ROCIS method. However, the method can also be used in an entirely non-empirical fashion. Only three global empirical parameters are introduced and have been determined here for future application of the method to any system containing any transition metal. The three parameters were carefully calibrated using the L-edge X-ray absorption spectroscopy spectra of a test set of coordination complexes containing first row

  1. Study on optimal configuration of the grid-connected wind-solar-battery hybrid power system

    Science.gov (United States)

    Ma, Gang; Xu, Guchao; Ju, Rong; Wu, Tiantian

    2017-08-01

    The capacity allocation of each energy unit in the grid-connected wind-solar-battery hybrid power system is a significant segment in system design. In this paper, taking power grid dispatching into account, the research priorities are as follows: (1) We establish the mathematic models of each energy unit in the hybrid power system. (2) Based on dispatching of the power grid, energy surplus rate, system energy volatility and total cost, we establish the evaluation system for the wind-solar-battery power system and use a number of different devices as the constraint condition. (3) Based on an improved Genetic algorithm, we put forward a multi-objective optimisation algorithm to solve the optimal configuration problem in the hybrid power system, so we can achieve the high efficiency and economy of the grid-connected hybrid power system. The simulation result shows that the grid-connected wind-solar-battery hybrid power system has a higher comprehensive performance; the method of optimal configuration in this paper is useful and reasonable.

  2. Proton configurations and pairing correlations at the N=80 superdeformed shell closure: Study of 145Tb

    International Nuclear Information System (INIS)

    Mullins, S.M.; Schmeing, N.C.; Flibotte, S.; Hackman, G.; Rodriguez, J.L.; Waddington, J.C.; Yao, L.; Andrews, H.R.; Galindo-Uribarri, A.; Janzen, V.P.; Radford, D.C.; Ward, D.; DeGraaf, J.; Drake, T.E.; Pilotte, S.; Paul, E.S.

    1994-01-01

    A superdeformed band has been observed in the N=80 nucleus 145 Tb which was produced with the reactions 112 Sn( 37 Cl,2p2n) and 118 Sn( 31 P,4n) at bombarding energies of 187 and 160 MeV, respectively. Since superdeformed bands also exist in the three lighter N=80 isotones 142 Sm, 143 Eu, and 144 Gd, it is now possible to understand the valence-proton configurations of these bands in a systematic way. The T (2) dynamic moment of inertia in 145 Tb shows no evidence for the N = 6 quasiproton crossing that is observed in 144 Gd. Comparison with cranked Woods-Saxon and total Routhian surface calculations suggests that the proton configuration in 145 Tb is 6 1 direct-product[404] 9/2 + 2 in which the quasiproton crossing is blocked. Furthermore, like 143 Eu and 142 Sm, there is no evidence in the T (2) for the N=6 quasineutron crossing predicted by the calculations. This may indicate that static neutron pairing correlations are quenched at the N=80 superdeformed shell closure

  3. A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions.

    Science.gov (United States)

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

    2018-03-14

    Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH 4 , NH 3 , H 2 O, FH, and N 2 ) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

  4. A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

    Science.gov (United States)

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

    2018-03-01

    Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4, NH3, H2O, FH, and N2) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

  5. Configuring the development space for conceptualization

    DEFF Research Database (Denmark)

    Brønnum, Louise; Clausen, Christian

    2013-01-01

    This paper addresses issues of conceptualization in the early stages of concept development noted as the Front End of Innovation [FEI]. We examine this particular development space as a socio technical space where a diversity of technological knowledge, user perspectives and organizational agendas...... meet and interact. Based on a case study from an industrial medical company, the paper addresses and analyses the configuration of the development space in a number of projects aiming to take up user oriented perspectives in their activities. It presents insights on how the FEI was orchestrated...... and staged and how different elements and objects contributed to the configuration of the space in order to make it perform in a certain way. The analysis points at the importance of the configuration processes and indicate how these configurations often may act as more or less hidden limitations on concept...

  6. Groundwater in the Boreal Plains: How Climate and Geology Interact to Control Water Table Configurations in a Sub-Humid, Low-Relief Region

    Science.gov (United States)

    Hokanson, K. J.; Devito, K.; Mendoza, C. A.

    2017-12-01

    The Boreal Plain (BP) region of Canada, a landscape characterized by low-relief, a sub-humid climate and heterogeneous glacial landforms, is experiencing unprecedented anthropogenic and natural disturbance, including climate change and oil & gas operations. Understanding the controls on and the natural variability of water table position, and subsequently predicting changes in water table position under varying physical and climatic scenarios will become important as water security becomes increasingly threatened. The BP is composed of a mosaic of forestland, wetland, and aquatic land covers that contrast in dominant vegetation cover, evapotranspiration, and soil storage that, in turn, influence water table configurations. Additionally, these land-covers overlie heterogeneous glacial landforms with large contrasts in storage and hydraulic properties which, when coupled with wet-dry climate cycles, result in complex water table distributions in time and space. Several forestland-wetland-pond complexes were selected at the Utikuma Research Study Area (URSA) over three distinct surficial geologic materials (glacial fluvial outwash, stagnant ice moraine, lacustrine clay plain) to explore the roles of climate (cumulative departure from the long term yearly mean precipitation), geology, topographic position, and land cover on water table configurations over 15 years (2002 - 2016). In the absence of large groundwater flow systems, local relief and shallow low conductivity substrates promote the formation of near-surface water tables that are less susceptible to climate variation, regardless of topography. Furthermore, in areas of increased storage, wet and dry climate conditions can result in appreciably different water table configurations over time, ranging from mounds to hydraulic depressions, depending on the arrangement of land-covers, dominant surficial geology, and substrate layering.

  7. Model studies of crosswind landing-gear configurations for STOL aircraft

    Science.gov (United States)

    Stubbs, S. M.; Byrdsong, T. A.

    1973-01-01

    A dynamic model was used to directly compare four different crosswind landing gear mechanisms. The model was landed as a free body onto a laterally sloping runway used to simulate a crosswind side force. A radio control system was used for steering to oppose the side force as the model rolled to a stop. The configuration in which the landing gears are alined by the pilot and locked in the direction of motion prior to touchdown gave the smoothest runout behavior with the vehicle maintaining its crab angle throughout the landing roll. Nose wheel steering was confirmed to be better than steering with nose and main gears differentially or together. Testing is continuing to obtain quantitative data to establish an experimental data base for validation of an analytical program that will be capable of predicting full scale results.

  8. Comparative study of PBI Cross Linked Utilizing Agents of Varying Steric Configurations

    DEFF Research Database (Denmark)

    Kirkebcek, Andreas; Aili, David; Li, Qingfeng

    2016-01-01

    ionic or covalent cross linking. When considering such, little attention is devoted to explore the effect of the sterical configuration of the cross linking agent. In this contribution three different cross linking agents are utilized to evaluate how these affects final membrane properties.......The high thermal and chemical stability of poly[2,2'-(m-phenylene)-5,5' bibenzimidazole] (PBI) accounts for its wise spread use in high temperature polymer electrolyte membrane fuel cells (HT- PEMFC). By doping the membrane with phosphoric acid (PA) ionic conductivity is obtained. Thus conductivity...... is dependent on the amount of PA present within the membrane. However mechanical properties are reduced are significantly reduced due to the plasticizing effect shown by PA [1]. This effect is due to PBI chain displacement. This effect can be lessened by use of cross linking [2-4]. This can be obtained using...

  9. Tilt stability and compression heating studies of field-reversed configurations

    International Nuclear Information System (INIS)

    Rej, D.J.; Tuszewski, M.; Barnes, D.C.; Barnes, G.A.; Chrien, R.E.; Siemon, R.E.; Taggart, D.P.; Webster, R.B.; Wright, B.L.; Milroy, R.D.; Crawford, E.A.; Slough, J.T.; Steinhauer, L.C.; Bailey, A.D.; Baron, M.H.; Cobb, J.W.; Staudenmeier, J.L.; Sugimoto, S.; Takahashi, T.

    1990-01-01

    The first observations of internal tilt instabilities in field-reversed configurations (FRCs) are reported. Detailed comparisons with theory establish that data from an array of external magnetic probes are signatures of these destructive plasma instabilities. This work reconciles theory and experiments and suggests that grossly stable FRCs are restricted to very kinetic and elongated plasmas. Self-consistent three-dimensional numerical simulations demonstrate tilt stabilization by the addition of a beam ion component. High-power compression heating experiments with stable equilibrium FRCs are also reported. Plasmas formed in a tapered theta-pinch coil have been translated along a guide magnetic field into a new single-turn compression coil where the external field is increased up to 7 times the initial value in 55 μs. Substantial heating is observed accompanied by a decrease in confinement time. 17 refs

  10. A case study of different configurations for the performance analysis of solid oxide fuel cells with external reformers

    International Nuclear Information System (INIS)

    Lee, Kang Hun; Woo, Hyun Tak; Yu, Sang Seok; Lee, Sang Min; Lee, Young Duk; Kang, Sang Gyu; Ahn, Kook Young

    2012-01-01

    A planar solid oxide fuel cell (PSOFC) is studied in its application in a high temperature stationary power plant. Even though PSOFCs with external reformers are designed for application from the distributed power source to the central power plant, such PSOFCs may sacrifice more system efficiency than internally reformed SOFCs. In this study, modeling of the PSOFC with an external reformer was developed to analyze the feasibility of thermal energy utilization for the external reformer. The PSOFC system model includes the stack, reformer, burner, heat exchanger, blower, pump, PID controller, 3-way valve, reactor, mixer, and steam separator. The model was developed under the Matlab/Simulink environment with Thermolib'R'modules. The model was used to study the system performance according to its configuration. Three configurations of the SOFC system were selected for the comparison of the system performance. The system configuration considered the cathode recirculation, thermal sources for the external reformer, heat up of operating gases, and condensate anode off gas for the enhancement of the fuel concentration. The simulation results show that the magnitude of the electric efficiency of the PSOFC system for Case 2 is 12.13% higher than that for Case 1 (reference case), and the thermal efficiency of the PSOFC system for Case 3 is 76.12%, which is the highest of all the cases investigated

  11. Studying the Issues in Laser Joining of Lightweight Materials in a Coach-Peel Joint Configuration

    Science.gov (United States)

    Yang, Guang

    In the automotive industry, aluminum alloys have been widely used and partially replaced the conventional steel structures in order to decrease the weight of a car and improve its fuel efficiency. This Thesis focuses on the development of laser joining of light-weight materials, such as aluminum alloys and high-strength galvanized steels. Among different joint types, the coach-peel configuration is of a specific design that requires a heat source capable of heating up a large surface area of the joint. Coach-peel joints applied on the visible exterior of a car require a smooth transition from the weld surface to the panel surface and low surface roughness without any need for post-processing. Although these joints are used as non-load-bearing components, a desirable strength of the weld is also needed. A fusion-brazing process using a dual-beam laser allows the automotive components such as the roof and side member panels to be joined in a coach-peel configuration with a high surface quality as well as an acceptable strength of the weld. To improve the weld surface quality, processing parameters such as laser beam configuration, laser-wire position, and shielding gas parameters were optimized for joining of aluminum alloy to aluminum alloy. Laser power was optimized for dual-beam laser joining of aluminum alloy to galvanized steel at high speed. The feasibility of joining as-received panels with lubricant was also explored. The identification of strain hardening models of aluminum alloys was conducted for the mechanical finite element analysis of the joint. Control of the molten pool solidification through the selection of laser beam configuration is one approach to improve joint quality. Laser joining of aluminum alloy AA 6111-T4 coach peel panels with the addition of AA 4047 filler wire was investigated using three configurations of laser beam: a single beam, dual beams in-line with the weld bead, and dual beams aligned perpendicular to the weld bead (herein

  12. A study of the neutrino-gravitation interaction

    International Nuclear Information System (INIS)

    Soares, I.D.

    1976-01-01

    A study of the neutrino-gravitation interaction is made in the framework of Einstein-Dirac coupled equations. Two classes of solutions are obtained, corresponding to two specific physical situations. One cosmological model with expansion is obtained, having neutrinos as the only curvature source; their properties and the parameters which can to characterize the solution as a cosmological model are studied. The second class of solutions corresponds to a naive complete model of a spherically symmetric star emitting neutrinos: the inner region is suposed to be built up of a spherically symmetric distribution of a perfect fluid, bounded in space and which emitts neutrinos; the star matter is considered transparent for neutrinos; the outer region contains only neutrinos and gravitational field. The problem of neutrino compatibility with spherically symmetric gravitational fields is examined. The local conservation laws and the function conditions of the inner and outer solutions in the fluid surface are studied and permit to characterize two kinds of solutions. In one case, the solution describes the neutrino emission phase, with consequent configuration contraction, immediately before the fluid to be completely contained in the interior of the schwarzchild radius, when the neutrino emission and the star contraction stop. The other possibility can correspond to a quasi-stationary configuration, with neutrino emission, where the relativistic equation of radiative equilibrium permits to define the equivalent of 'Radiation pressure' for neutrinos, which acts in the same sense of the gravitational pressure. (L.C.) [pt

  13. Numerical study of an impinging jet to a turbulent channel flow in a T-Junction configuration

    Science.gov (United States)

    Georgiou, Michail; Papalexandris, Miltiadis

    2016-11-01

    In this talk we report on Large Eddy Simulations of an impinging planar jet to a turbulent channel flow in a T-Junction configuration. Due to its capacity for mixing and heat transfer enhancement, this type of flow is encountered in various industrial applications. In particular, our work is related to the emergency cooling systems of pressurized water reactors. As is well known, this type of flow is dominated by a large separation bubble downstream the jet impingement location. Secondary regions of flow separation are predicted both upstream and downstream the impinging jet. We describe how these separation regions interact with the shear layer that is formed by the injection of the jet to the crossflow, and how they affect the mixing process. In our talk we further examine the influence of the jet's velocity to characteristic quantities of the jet, such as penetration length and expansion angle, as well as to the first and second-order statistics of the flow.

  14. Configurations of Activity: From the Coupling of Individual Actions to the Emergence of Collective Activity. A Study of Mathematics Teaching Situation in Primary School

    Science.gov (United States)

    Veyrunes, Philippe; Gal-Petitfaux, Nathalie; Durand, Marc

    2009-01-01

    This article presents and uses the notion of configuration of activity, which extends the Norbert Elias's original concept of social configuration based on the study and analysis of individual and collective activity. Although this concept embraces all types of social activities, in the present study the authors used it to describe and analyse…

  15. Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories

    International Nuclear Information System (INIS)

    Hirata, So

    2003-01-01

    We develop a symbolic manipulation program and program generator (Tensor Contraction Engine or TCE) that automatically derives the working equations of a well-defined model of second-quantized many-electron theories and synthesizes efficient parallel computer programs on the basis of these equations. Provided an ansatz of a many-electron theory model, TCE performs valid contractions of creation and annihilation operators according to Wick's theorem, consolidates identical terms, and reduces the expressions into the form of multiple tensor contractions acted by permutation operators. Subsequently, it determines the binary contraction order for each multiple tensor contraction with the minimal operation and memory cost, factorizes common binary contractions (defines intermediate tensors), and identifies reusable intermediates. The resulting ordered list of binary tensor contractions, additions, and index permutations is translated into an optimized program that is combined with the NWChem and UTChem computational chemistry software packages. The programs synthesized by TCE take advantage of spin symmetry, Abelian point-group symmetry, and index permutation symmetry at every stage of calculations to minimize the number of arithmetic operations and storage requirement, adjust the peak local memory usage by index range tiling, and support parallel I/O interfaces and dynamic load balancing for parallel executions. We demonstrate the utility of TCE through automatic derivation and implementation of parallel programs for various models of configuration-interaction theory (CISD, CISDT, CISDTQ), many-body perturbation theory[MBPT(2), MBPT(3), MBPT(4)], and coupled-cluster theory (LCCD, CCD, LCCSD, CCSD, QCISD, CCSDT, and CCSDTQ)

  16. Gaussian-2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second-order Moller--Plesset zero-point energies

    International Nuclear Information System (INIS)

    Curtiss, L.A.; Raghavachari, K.; Pople, J.A.

    1995-01-01

    The performance of Gaussian-2 theory is investigated when higher level theoretical methods are included for correlation effects, geometries, and zero-point energies. A higher level of correlation treatment is examined using Brueckner doubles [BD(T)] and coupled cluster [CCSD(T)] methods rather than quadratic configuration interaction [QCISD(T)]. The use of geometries optimized at the QCISD level rather than the second-order Moller--Plesset level (MP2) and the use of scaled MP2 zero-point energies rather than scaled Hartree--Fock (HF) zero-point energies have also been examined. The set of 125 energies used for validation of G2 theory [J. Chem. Phys. 94, 7221 (1991)] is used to test out these variations of G2 theory. Inclusion of higher levels of correlation treatment has little effect except in the cases of multiply-bonded systems. In these cases better agreement is obtained in some cases and poorer agreement in others so that there is no improvement in overall performance. The use of QCISD geometries yields significantly better agreement with experiment for several cases including the ionization potentials of CS and O 2 , electron affinity of CN, and dissociation energies of N 2 , O 2 , CN, and SO 2 . This leads to a slightly better agreement with experiment overall. The MP2 zero-point energies gives no overall improvement. These methods may be useful for specific systems

  17. Healing at implants placed in an alveolar ridge with a sloped configuration: an experimental study in dogs.

    Science.gov (United States)

    Abrahamsson, Ingemar; Welander, Maria; Linder, Elena; Berglundh, Tord

    2014-02-01

    To study healing around implants placed in an alveolar ridge with a sloped lingual-buccal configuration. Six Labrador dogs were used. Buccal bone defects were prepared in the mandible after extraction of premolars. Three months later, two test implants with a sloped marginal design and two control implants were placed in the chronic defect area with a sloped lingual-buccal configuration of each premolar region. The test implants were placed in such a way that the buccal margin of the implant coincided with the buccal bone crest. The lingual margin of the control implants was placed to a similar depth as the lingual margin of the test implants. Abutments were connected to the implants in the right mandibular premolar region and flaps were sutured around the neck of the abutments. In the left side of the mandible, cover screws were placed and the flaps were sutured to cover the implants. Biopsies were obtained 4 months later and prepared for histological examination. It was demonstrated that healing around implants placed in an alveolar ridge with a sloped lingual-buccal configuration resulted in the preservation of a vertical discrepancy between the lingual and buccal marginal bone levels around implants with either a regular cylindrical outline or a modified marginal portion that matched the slope of the alveolar ridge. As the marginal buccal portion of the control implants with a regular design had no bone support, it is suggested that implants with a modified marginal portion may be considered in recipient sites with a sloped lingual-buccal configuration. © 2012 Wiley Periodicals, Inc.

  18. A Managerial Perspective on Common Identity-based and Common Bond-based Groups in Non-governmental Organizations. Patterns of Interaction, Attachment and Social Network Configuration

    Directory of Open Access Journals (Sweden)

    Elena - Mădălina VĂTĂMĂNESCU

    2014-10-01

    Full Text Available The paper approaches the common identity and common bond theories in analyzing the group patterns of interaction, their causes, processes and outcomes from a managerial perspective. The distinction between identity and bond referred to people’s different reasons for being in a group, stressing out whether they like the group as a whole — identity-based attachment, or they like individuals in the group — bond-based attachment.  While members of the common identity groups reported feeling more attached to their group as a whole than to their fellow group members and tended to perceive others in the group as interchangeable, in bond-based attachment, people felt connected to each other and less to the group as a whole, loyalty or attraction to the group stemming from their attraction primarily to certain members in the group. At this level, the main question concerned with the particularities of common identity-based or common bond-based groups regarding social interaction, the participatory architecture of the group, the levels of personal and work engagement in acting like a cohesive group. In order to address pertinently this issue, the current work was focused on a qualitative research which comprised in-depth (semi-structured interviews with several project coordinators from non-governmental organizations (NGOs. Also, to make the investigation more complex and clear, the research relied on the social network analysis which was indicative of the group dynamics and configuration, highlighting the differences between common identity-based and common bond-based groups.

  19. Simulation study of self-sustainment mechanism in reversed-field pinch configuration

    International Nuclear Information System (INIS)

    Kusano, Kanya; Sato, Tetsuya.

    1989-09-01

    3D magnetohydrodynamic (MHD) simulations are carried out in order to reveal the fundamental mechanism of the self-sustainment process in the reversed-field pinch plasma. It is confirmed that the RFP configuration is sustained in a cyclic process, where the MHD relaxation phase and the resistive diffusion phase appear cyclically and alternatively. In the MHD relaxation process, the RFP plasma approaches a Taylor's minimum energy state, but it departs from there in the diffusion process. In other words, since MHD relaxation processes periodically release excess magnetic energy accumulated in the resistive diffusion phase, RFP plasma can stay in the neighborhood of the minimum energy state. The mechanism of this cyclic process is disclosed. Namely, when at least two ideal kink (m = 1) modes becomes unstable, MHD relaxation can take place. This is because the MHD relaxation progresses through nonlinear reconnection of the m = 0 mode, which is driven by nonlinear coupling between the unstable kink modes. Therefore, self-sustainment processes can be achieved by the nonlinear effects of essentially the m = 0 and 1 modes. The quantitative dependence of the relaxation-diffusion cycle on the aspect ratio of the device is considered along with its dependence on the magnetic Reynolds, number. These results are consistent with recent experiments and indicate that a coherent oscillation, which is often observed in experiments, is necessary for self-sustainment. The influence of self-sustainment processes on particle confinement is briefly discussed. (author)

  20. Comparative Study on Solar Collector’s Configuration for an Ejector-Refrigeration Cycle

    Directory of Open Access Journals (Sweden)

    Raffles Senjaya

    2008-05-01

    Full Text Available Solar collector’s configuration plays important role on solar-powered refrigeration systems to work as heat source for generator. Three types of solar collector consisting of flat plate, evacuated tube, and compound parabolic solar collectors are compared to investigate their performances. The performances consist of the behavior of heat which can be absorbed by the collectors, heat loss from the collectors and outlet temperature of working fluid at several slopes of the solar collectors. The new accurate analysis method of heat transfer is conducted to predict the performance of the solar collectors. The analysis is based on several assumptions, i.e. sky condition at Bandung is clear and not raining from 08.00 until 17.00 and thermal resistance at cover and absorber plate is negligible. The numerical calculation results confirm that performance of the evacuated tubes solar collector at the same operating conditions is higher than the others. For the case of an evacuated-tubes solar collector system with aperture area of 3.5 m2, the maximum heat which can be absorbed is 3992 W for the highest solar intensity of 970 W/m2 at 12.00 and horizontal position of the solar collector. At this condition, the highest outlet temperature of water is 347.15 K with mass flow rate 0.02 kg/s and inlet temperature 298 K.

  1. Numerical Study of Field-reversed Configurations: The Formation and Ion Spin-up

    International Nuclear Information System (INIS)

    Belova, E.V.; Davidson, R.C.; Ji, H.; Yamada, M.; Cothran, C.D.; Brown, M.R.; Schaffer, M.J.

    2005-01-01

    Results of three-dimensional numerical simulations of field-reversed configurations (FRCs) are presented. Emphasis of this work is on the nonlinear evolution of magnetohydrodynamic (MHD) instabilities in kinetic FRCs, and the new FRC formation method by counter-helicity spheromak merging. Kinetic simulations show nonlinear saturation of the n = 1 tilt mode, where n is the toroidal mode number. The n = 2 and n = 3 rotational modes are observed to grow during the nonlinear phase of the tilt instability due to the ion spin-up in the toroidal direction. The ion toroidal spin-up is shown to be related to the resistive decay of the internal flux, and the resulting loss of particle confinement. Three-dimensional MHD simulations of counter-helicity spheromak merging and FRC formation show good qualitative agreement with results from the SSX-FRC experiment. The simulations show formation of an FRC in about 20-30 Alfven times for typical experimental parameters. The growth rate of the n = 1 tilt mode is shown to be significantly reduced compared to the MHD growth rate due to the large plasma viscosity and field-line-tying effects

  2. Feasibility study of Thermal Electric Generator Configurations as Renewable Energy Sources

    Science.gov (United States)

    Akmal Johar, Muhammad; Yahaya, Zulkarnain; Faizan Marwah, Omar Mohd; Jamaludin, Wan Akashah Wan; Najib Ribuan, Mohamed

    2017-10-01

    Thermoelectric Generator is a solid state device that able to convert thermal energy into electrical energy via temperature differences. The technology is based on Seebeck effect that was discovered in year 1821, however till now there is no real application to exploit this capability in mass scale. This research will report the performance analysis of TEG module in controlled environment of lab scale model. National Instrument equipment and Labview software has been choosen and developed to measure the TEG module in various configurations. Based on the experiment result, an additional passive cooling effort has produced a better ΔT by 7°C. The optimal electrical loading of single TEG is recorded at 200Ω. As for circuit connections, series connection has shown superior power output when compared to parallel connection or single TEG. A series connection of two TEGs has produced power output of 416.82μW when compared to other type connections that only produced around 100μW.

  3. CFD Study of a New Annular Lift Fan Configuration with High Lift Efficiency

    Directory of Open Access Journals (Sweden)

    Yun Jiang

    2017-03-01

    Full Text Available A new annular lift fan configuration that has very high lift efficiency is explored by using a numerical scheme. The inlet lip radius and diffuser angle are maximized by semicircle duct walls and the location of the lift fan is moved from the throat to the diffuser area to maximize the diffusion effect of the ducted fan. The improved lift fan achieves the figure of merit of 0.772 and the power loading of 9.03 lbs/hp without ground effect, very close to the theoretical limit. Under the ground effect, the figure of merit reaches 0.822 with the power loading of 9.62 lbs/hp. The improved lift efficiency deteriorates the transition characteristics with higher momentum drag and pitching moment. However, with the aid of jet thrusts directly providing part of the lift during transition, the peak of momentum drag and pitching moment can be lowered. A total thrust to weight ratio of 0.7 is enough for all of the requirements in transition and in hover and for the maximum speed of 0.75 Mach in cruise flight.

  4. Alecto 2 - interaction studies; Alecto 2 - etudes d'interaction

    Energy Technology Data Exchange (ETDEWEB)

    Brunet, J P; Clouet d' Orval, Ch; Mougniot, J C; Penet, F [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1965-07-01

    Weak interactions were experimentally studies with the tank of the critical assembly Alecto II and one, two or three bottles containing solutions of various concentrations. In particular, was studied the validity of certain classical assumptions, shielding effects, screening and semi-reflexion effects, importance of thermal coupling. The method of the 'k{sub eff}, solid angle' is shown to apply to such a system. The determination by divergence and pulsed neutron technique of the reactivity related to a millimeter of solution level affords the obtention of critical heights in terms of reactivity. (authors) [French] Une etude experimentale d'interactions faibles a ete faite entre la cuve de l'experience critique ALECTO II et une, deux ou trois bouteilles contenant des concentrations variees. On etudie, en particulier, la validite de certaines hypotheses classiques, effets d'ombre, d'ecrans, de semi-reflexion, importance du couplage thermique. On montre d'autre part que la methode du 'K{sub eff}, angle solide' peut s'appliquer a un tel systeme. La determination par divergence et neutrons pulses de la reactivite liee au millimetre de solution permet de traduire les hauteurs critiques obtenues, en terme de reactivite. (auteurs)

  5. A study on the dependency between turbulent models and mesh configurations of CFD codes

    International Nuclear Information System (INIS)

    Bang, Jungjin; Heo, Yujin; Jerng, Dong-Wook

    2015-01-01

    This paper focuses on the analysis of the behavior of hydrogen mixing and hydrogen stratification, using the GOTHIC code and the CFD code. Specifically, we examined the mesh sensitivity and how the turbulence model affects hydrogen stratification or hydrogen mixing, depending on the mesh configuration. In this work, sensitivity analyses for the meshes and the turbulence models were conducted for missing and stratification phenomena. During severe accidents in a nuclear power plants, the generation of hydrogen may occur and this will complicate the atmospheric condition of the containment by causing stratification of air, steam, and hydrogen. This could significantly impact containment integrity analyses, as hydrogen could be accumulated in local region. From this need arises the importance of research about stratification of gases in the containment. Two computation fluid dynamics code, i.e. GOTHIC and STAR-CCM+ were adopted and the computational results were benchmarked against the experimental data from PANDA facility. The main findings observed through the present work can be summarized as follows: 1) In the case of the GOTHIC code, it was observed that the aspect ratio of the mesh was found more important than the mesh size. Also, if the number of the mesh is over 3,000, the effects of the turbulence models were marginal. 2) For STAR-CCM+, the tendency is quite different from the GOTHIC code. That is, the effects of the turbulence models were small for fewer number of the mesh, however, as the number of mesh increases, the effects of the turbulence models becomes significant. Another observation is that away from the injection orifice, the role of the turbulence models tended to be important due to the nature of mixing process and inducted jet stream

  6. A study on the dependency between turbulent models and mesh configurations of CFD codes

    Energy Technology Data Exchange (ETDEWEB)

    Bang, Jungjin; Heo, Yujin; Jerng, Dong-Wook [CAU, Seoul (Korea, Republic of)

    2015-10-15

    This paper focuses on the analysis of the behavior of hydrogen mixing and hydrogen stratification, using the GOTHIC code and the CFD code. Specifically, we examined the mesh sensitivity and how the turbulence model affects hydrogen stratification or hydrogen mixing, depending on the mesh configuration. In this work, sensitivity analyses for the meshes and the turbulence models were conducted for missing and stratification phenomena. During severe accidents in a nuclear power plants, the generation of hydrogen may occur and this will complicate the atmospheric condition of the containment by causing stratification of air, steam, and hydrogen. This could significantly impact containment integrity analyses, as hydrogen could be accumulated in local region. From this need arises the importance of research about stratification of gases in the containment. Two computation fluid dynamics code, i.e. GOTHIC and STAR-CCM+ were adopted and the computational results were benchmarked against the experimental data from PANDA facility. The main findings observed through the present work can be summarized as follows: 1) In the case of the GOTHIC code, it was observed that the aspect ratio of the mesh was found more important than the mesh size. Also, if the number of the mesh is over 3,000, the effects of the turbulence models were marginal. 2) For STAR-CCM+, the tendency is quite different from the GOTHIC code. That is, the effects of the turbulence models were small for fewer number of the mesh, however, as the number of mesh increases, the effects of the turbulence models becomes significant. Another observation is that away from the injection orifice, the role of the turbulence models tended to be important due to the nature of mixing process and inducted jet stream.

  7. FRC [field-reversed configuration] translation studies on FRX-C/LSM

    International Nuclear Information System (INIS)

    Rej, D.; Barnes, G.; Baron, M.

    1989-01-01

    In preparation for upcoming compression-heating experiments, field-reversed configurations (FRCs) have been translated out of the FRX-C/LSM θ-pinch source, and into the 0.4-m-id, 6.7-m-long translation region formerly used on FRX-C/T. Unlike earlier experiments FRCs are generated without magnetic tearing in the larger FRX-C/LSM source (nominal coil id = 0.70 m, length = 2 m); larger, lower-energy-density FRCs are formed: r/sub s/ ≅ 0.17 m, B/sub ext/ ≅ 0.35 T, ≅ 7 /times/ 10 20 m/sup /minus/3/ and T/sub e/ + T/sub i/ ≅ 400 eV. An initial 3-mtorr D 2 pressure is introduced by either static or puff fill. Asymmetric fields from auxiliary end coils (used for non-tearing formation) provide the accelerating force on the FRC, thereby eliminating the need for a conical θ-pinch coil. An important feature is the abrupt 44% decrease in the flux-conserving wall radius at the transition between the θ-pinch and translation region, similar to that in the compressor. In this paper we review a variety of issues addressed by the recent translation experiments: translation dynamics; translation through a modulated magnetic field; stabilization of the n = 2 rotational instability by weak helical quadrupole fields; and confinement properties. Results from internal magnetic field measurements in translating FRCs may be found in a companion paper. 10 refs., 5 figs

  8. Remembering facial configurations.

    Science.gov (United States)

    Bruce, V; Doyle, T; Dench, N; Burton, M

    1991-02-01

    Eight experiments are reported showing that subjects can remember rather subtle aspects of the configuration of facial features to which they have earlier been exposed. Subjects saw several slightly different configurations (formed by altering the relative placement of internal features of the face) of each of ten different faces, and they were asked to rate the apparent age and masculinity-femininity of each. Afterwards, subjects were asked to select from pairs of faces the configuration which was identical to one previously rated. Subjects responded strongly to the central or "prototypical" configuration of each studied face where this was included as one member of each test pair, whether or not it had been studied (Experiments 1, 2 and 4). Subjects were also quite accurate at recognizing one of the previously encountered extremes of the series of configurations that had been rated (Experiment 3), but when unseen prototypes were paired with seen exemplars subjects' performance was at chance (Experiment 5). Prototype learning of face patterns was shown to be stronger than that for house patterns, though both classes of patterns were affected equally by inversion (Experiment 6). The final two experiments demonstrated that preferences for the prototype could be affected by instructions at study and by whether different exemplars of the same face were shown consecutively or distributed through the study series. The discussion examines the implications of these results for theories of the representation of faces and for instance-based models of memory.

  9. A Quantitative Study on the Correlation between Grade Span Configuration of Sixth Grade Students in Private Florida Schools and Academic Achievement on Standardized Achievement Scores

    Science.gov (United States)

    Rantin, Deborah

    2017-01-01

    The applied dissertation was designed to investigate the three models of grade span configurations of sixth grade and the effects grade span configuration has on results of the standardized achievement scores of sixth grade students in private, Florida schools. Studies that have been conducted on sixth grade students and grade span configuration…

  10. Configurational isomerism in polyoxovanadates

    Energy Technology Data Exchange (ETDEWEB)

    Mahnke, Lisa K.; Naether, Christian; Bensch, Wolfgang [Institut fuer Anorganische Chemie, Christian-Albrechts-Universitaet, Kiel (Germany); Kondinski, Aleksandar; Van Leusen, Jan; Monakhov, Kirill Yu.; Koegerler, Paul [Institut fuer Anorganische Chemie, RWTH Aachen University (Germany); Warzok, Ulrike; Schalley, Christoph A. [Institut fuer Chemie und Biochemie, Freie Universitaet Berlin (Germany)

    2018-03-05

    A water-soluble derivative of the polyoxovanadate {V_1_5E_6O_4_2} (E=semimetal) archetype enables the study of cluster shell rearrangements driven by supramolecular interactions. A reaction unique to E=Sb, induced exclusively by ligand metathesis in peripheral [Ni(ethylenediamine){sub 3}]{sup 2+} counterions, results in the formation of the metastable α{sub 1}* configurational isomer of the {V_1_4Sb_8O_4_2} cluster type. Contrary to all other polyoxovanadate shell architectures, this isomer comprises an inward-oriented vanadyl group and is ca. 50 and 12 kJ mol{sup -1} higher in energy than the previously isolated α and β isomers, respectively. We discuss this unexpected reaction in light of supramolecular Sb-O..V and Sb-O..Sb contacts manifested in {V_1_4Sb_8O_4_2}{sub 2} dimers detected in the solid state. ESI MS experiments confirm the stability of these dimers also in solution and in the gas phase. DFT calculations indicate that other, as of yet elusive isomers of {V_1_4Sb_8}, might be accessible as well. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

    Science.gov (United States)

    Li Manni, Giovanni; Smart, Simon D; Alavi, Ali

    2016-03-08

    A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.

  12. Study of 12C interactions at HISS

    International Nuclear Information System (INIS)

    Crawford, H.J.

    1982-12-01

    Single-particle inclusive measurements in high-energy nuclear physics have provided the foundation for a number of models of interacting nuclear fluids. Such measurements yield information on the endpoints of the evolution of highly excited nuclear systems. However, they suffer from the fact that observed particles can be formed in a large number of very different evolutionary paths. To learn more about how interactions proceed we have performed a series of experiments in which all fast nuclear fragments are analyzed for each individual interaction. These experiments were performed at the LBL Bevalac HISS (Heavy Ion Spectrometer System) facility where we studied the interaction of 1 GeV/nuc 12C nuclei with targets of C, CH 2 , Cu, and U. In this paper we describe HISS and present some preliminary results of the experiment

  13. Feasibility study for the preparation of a twin-hole disposal configuration test at the Mont Terri URL - MACH-2. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Jobmann, M.; Wolf, J.

    2009-08-15

    The German Federal Government has announced that research and development activities concerning final repositories for high-level waste are to focus on clay formations as host rock in order to investigate alternatives to salt rock which is favoured in the current reference concept. Within the scope of design calculations for a final repository in clay formations, thermohydro-mechanical interaction effects have thus been studied, but only based on numerical calculation. The currently preferred disposal concept is based on the emplacement of heat-generating waste in vertical boreholes with a depth of 50 m maximum. How strongly thermally induced interaction between adjacent emplacement boreholes affects a system of vertical boreholes in claystone has not yet been investigated in-situ. However, these interaction effects need to be considered as in a real repository the emplacement boreholes are drilled successively and, depending on the delivery and necessary cooling-off time of the containers at the interim storage facility, are filled at corresponding intervals. The main goal of the suggested in-situ experiment is to investigate the THM interaction of two adjacent emplacement boreholes that are filled and heated at different times. The project is to be planned and carried out jointly by DBE TECHNOLOGY GmbH and GRS. The Federal Institute for Geosciences and Natural Resources (GBR) has declared its interest in participating. A location for this experiment has been found at the underground research laboratory in Mont Terri, Switzerland, which is located in an Opalinus-clay formation. The project has been presented to the Mont Terri consortium, and a positive vote to carry out the experiment was obtained. The exact location of the experiment has been set within the so-called ''sandy facies'' of the rock lab which is similar to the German part of the Opalinus clay. Since time and costs involved in such a major project cannot be reliably estimated

  14. A retrospective study of the intentionally replanted mandibular second molars with C-shaped root canal configurations

    Directory of Open Access Journals (Sweden)

    Objectives

    2011-01-01

    Full Text Available Objectives The purpose of this retrospective study was to evaluate the success rate of intentionally replanted mandibular second molar with C-shaped canal configurations and to access the impact of preoperative periapical lesion on the success of intentional replantation procedure. Materials and Methods This retrospective chart review study evaluated 52 intentionally replanted mandibular second molar teeth treated at Seoul National University Dental Hospital Department of Conservative Dentistry from January 2005 to December 2007. Seventeen teeth were lost for the follow-up, and another 6 teeth did not meet inclusion criteria of C-shaped root canal configurations. Healing outcome such as success, uncertain healing, and failure after follow-up was evaluated by clinical criteria and radiographs. Results The overall success rate was 72.4% for the 29 intentionally replanted C-shaped mandibular second molars. The success rate of replanted teeth with preoperative periapical lesions was similar to that of replanted teeth which have no periapical lesions. Conclusions Therefore, root canal treatment failure on C-shaped mandibular second molar can be predictably treated by intentional replantation regardless of the presence of periapical lesion.

  15. Study on dew point evaporative cooling system with counter-flow configuration

    KAUST Repository

    Lin, J.; Thu, K.; Bui, T.D.; Wang, R.Z.; Ng, Kim Choon; Chua, K.J.

    2015-01-01

    coefficient along the channel. Parametric studies are conducted at different geometric and operating conditions. For the conditions evaluated, the study reveals that (1) the saturation point of the working air occurs at a fixed point regardless of the inlet

  16. Root canal configuration of human permanent mandibular first molars of an indo-dravidian population based in Southern India: An In vitro study

    Directory of Open Access Journals (Sweden)

    J V Karunakaran

    2017-01-01

    Full Text Available Aim: This study aims to analyze root canal configuration of human permanent mandibular first molars of an indo-Dravidian population based in southern India. Materials and Methods: A total of 1147 mandibular first permanent molars were collected, cleansed, and stored. The number of roots was recorded, access preparations made, pattern of orifices recorded after pulpal floor debridement, dye injected into the canals using apical negative pressure and subjected to a clearing technique. They were then analyzed using a stereo microscope and the canal configurations recorded (Vertucci. The number of roots, the pattern of orifices and canal configuration were recorded. Results: The pattern of orifices was triangular (87.9%, rectangular (8.5%, C-shaped (3.0%, and two orifice pattern (0.6%. About 95.6% of teeth had two roots, and 4.4% had three roots. The most common canal system configuration in mesial root was Vertucci type IV (52.3%, followed by type II (35%. Root canal configuration of the distal root revealed type I configuration in 62.7%, followed by types II (14.5% and IV (12.4%. The distolingual root had a type I configuration. Conclusion: Awareness of canal configuration, adequate clinical skills, use of specialized techniques of diagnosis, debridement and obturation will pave the way for successful treatment outcomes.

  17. Root Canal Configuration of Human Permanent Mandibular First Molars of an Indo-Dravidian Population Based in Southern India: An In vitro Study.

    Science.gov (United States)

    Karunakaran, J V; Samuel, Leo Sujith; Rishal, Yousef; Joseph, M Derick; Suresh, K Rahul; Varghese, Sam T

    2017-11-01

    This study aims to analyze root canal configuration of human permanent mandibular first molars of an indo-Dravidian population based in southern India. A total of 1147 mandibular first permanent molars were collected, cleansed, and stored. The number of roots was recorded, access preparations made, pattern of orifices recorded after pulpal floor debridement, dye injected into the canals using apical negative pressure and subjected to a clearing technique. They were then analyzed using a stereo microscope and the canal configurations recorded (Vertucci). The number of roots, the pattern of orifices and canal configuration were recorded. The pattern of orifices was triangular (87.9%), rectangular (8.5%), C-shaped (3.0%), and two orifice pattern (0.6%). About 95.6% of teeth had two roots, and 4.4% had three roots. The most common canal system configuration in mesial root was Vertucci type IV (52.3%), followed by type II (35%). Root canal configuration of the distal root revealed type I configuration in 62.7%, followed by types II (14.5%) and IV (12.4%). The distolingual root had a type I configuration. Awareness of canal configuration, adequate clinical skills, use of specialized techniques of diagnosis, debridement and obturation will pave the way for successful treatment outcomes.

  18. CFD study of liquid-cooled heat sinks with microchannel flow field configurations for electronics, fuel cells, and concentrated solar cells

    International Nuclear Information System (INIS)

    Ramos-Alvarado, Bladimir; Li Peiwen; Liu Hong; Hernandez-Guerrero, Abel

    2011-01-01

    A study of the heat transfer performance of liquid-cooled heat sinks with conventional and novel micro-channel flow field configurations for application in electronic devices, fuel cells, and concentrated solar cells is presented in this paper. The analyses were based on computations using the CFD software ANSYS FLUENT. The flow regime in heat sinks is constrained to laminar flow in the study. Details of the heat transfer performance, particularly, the uniformity of temperature distribution on the heating surface, as well as the pressure losses and pumping power in the operation of the studied heat sinks were obtained. Comparisons of the flow distribution uniformity in multiple flow channels, temperature uniformity on heating surfaces, and pumping power consumption of heat sinks with novel flow field configurations and conventional flow field configurations were conducted. It was concluded that the novel flow field configurations studied in this work exhibit appreciable benefits for application in heat sinks. - Highlights: → We present novel designs of flow channel configurations in liquid cooled heat sinks. → The flow and heat transfer in heat sinks were simulated using CFD tool. → The temperature and pressure loss in novel and conventional heat sinks were studied. → Figure of merit of heat sinks in different flow channel configurations was presented. → The heat sinks having our novel design of flow channel configurations are excellent.

  19. An Oral Contraceptive Drug Interaction Study

    Science.gov (United States)

    Bradstreet, Thomas E.; Panebianco, Deborah L.

    2004-01-01

    This article focuses on a two treatment, two period, two treatment sequence crossover drug interaction study of a new drug and a standard oral contraceptive therapy. Both normal theory and distribution-free statistical analyses are provided along with a notable amount of graphical insight into the dataset. For one of the variables, the decision on…

  20. Piloted simulation study of an ILS approach of a twin-pusher business/commuter turboprop aircraft configuration

    Science.gov (United States)

    Riley, Donald R.; Brandon, Jay M.; Glaab, Louis J.

    1994-01-01

    A six-degree-of-freedom nonlinear simulation of a twin-pusher, turboprop business/commuter aircraft configuration representative of the Cessna ATPTB (Advanced turboprop test bed) was developed for use in piloted studies with the Langley General Aviation Simulator. The math models developed are provided, simulation predictions are compared with with Cessna flight-test data for validation purposes, and results of a handling quality study during simulated ILS (instrument landing system) approaches and missed approaches are presented. Simulated flight trajectories, task performance measures, and pilot evaluations are presented for the ILS approach and missed-approach tasks conducted with the vehicle in the presence of moderate turbulence, varying horizontal winds and engine-out conditions. Six test subjects consisting of two research pilots, a Cessna test pilot, and three general aviation pilots participated in the study. This effort was undertaken in cooperation with the Cessna Aircraft Company.

  1. Study on ECH-assisted start-up using trapped particle configuration in KSTAR and application to ITER

    Science.gov (United States)

    Lee, Jeongwon; Kim, Jayhyun; An, YoungHwa; Yoo, Min-Gu; Hwang, Y. S.; Na, Yong-Su

    2017-12-01

    ECH-assisted start-up using trapped particle configuration (TPC) is firstly studied in a superconducting, conventional tokamak, KSTAR. First, improved and efficient start-up using TPC than conventional field null configuration (FNC) is achieved by enhanced pre-ionization plasma quality. TPC shows the broader operation window in terms of the poloidal field quality and the deuterium prefill pressure than that of FNC. Surprisingly the particle trapping enhances the plasma start-up performance even with much lower particle trapping ratio than that of spherical torus. Reliability of TPC with low trapping ratio is investigated by 0D plasma evolution code, TECHP0D. Second, the characteristics of TPC start-up are explored with experiments and modellings. Two kind of start-up failure conditions are identified by the magnetic pitch and prefill pressure scan experiments: (i) low ionization rate; and (ii) low density condition. These experimental observation has consistency with TECHP0D modeling result. Finally, reliable ITER-relevant low toroidal electric field start-up using TPC is achieved with drastically improved success rate of start-up in KSTAR. In this experiments, validity of the ITER-like toroidally inclined ECH/ECCD injection is also expected. Time dependent ITER start-up scenario using TPC is proposed and the superiority of it than FNC is discussed.

  2. Effects of Reinforcement on Denture Strain in Maxillary Implant Overdentures: An In Vitro Study Under Various Implant Configurations.

    Science.gov (United States)

    Takahashi, Toshihito; Gonda, Tomoya; Maeda, Yoshinobu

    Maxillary implant overdentures are often designed without palatal coverage to maximize wearer comfort. Although palateless dentures have been reported to be less rigid than conventional dentures, and require reinforcement to prevent complications, there is little documentation about the effects of such reinforcement. The purpose of this study was to examine the effects of reinforcement on the strain on maxillary implant overdentures supported by implants in a variety of configurations. A maxillary edentulous model with implants inserted in the anterior, premolar, and molar area was fabricated. Five types of experimental overdentures, with and without reinforcement, were fabricated, and two strain gauges were attached at the anterior midline of the labial and palatal sides. A vertical occlusal load of 98 N was applied through a mandibular complete denture, and the shear strain on the denture was measured. The measurements were compared using the Kruskal-Wallis test (P = .05). On both the labial and palatal sides, the strain on the palateless dentures with reinforcement was significantly lower than the strain on palateless dentures without reinforcement in all implant configurations (P overdenture with residual ridge reinforcement and a palatal bar could reduce the strain in the anterior midline to almost the same level as a denture with palatal coverage. This type of reinforcement may prevent prosthetic and implant complications.

  3. A Study of Multiplicities in Hadronic Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Estrada Tristan, Nora Patricia; /San Luis Potosi U.

    2006-02-01

    Using data from the SELEX (Fermilab E781) experiment obtained with a minimum-bias trigger, we study multiplicity and angular distributions of secondary particles produced in interactions in the experimental targets. We observe interactions of {Sigma}{sup -}, proton, {pi}{sup -}, and {pi}{sup +}, at beam momenta between 250 GeV/c and 650 GeV/c, in copper, polyethylene, graphite, and beryllium targets. We show that the multiplicity and angular distributions for meson and baryon beams at the same momentum are identical. We also show that the mean multiplicity increases with beam momentum, and presents only small variations with the target material.

  4. Configurations of gambling change and harm : qualitative findings from the Swedish longitudinal gambling study (Swelogs)

    OpenAIRE

    Samuelsson, Eva; Sundqvist, Kristina; Binde, Per

    2018-01-01

    Background: Gambling participation and problems change over time and are influenced by a variety of individual and contextual factors. However, gambling research has only to a small extent studied gamblers’ own perceptions of transitions in and out of problem gambling. Method: Qualitative telephone interviews were made with 40 gamblers who had repeatedly participated in the Swelogs Swedish Longitudinal Gambling Study. The framework approach was used for analyses, resulting in a multiple-linka...

  5. Computational methods for stellerator configurations

    International Nuclear Information System (INIS)

    Betancourt, O.

    1992-01-01

    This project had two main objectives. The first one was to continue to develop computational methods for the study of three dimensional magnetic confinement configurations. The second one was to collaborate and interact with researchers in the field who can use these techniques to study and design fusion experiments. The first objective has been achieved with the development of the spectral code BETAS and the formulation of a new variational approach for the study of magnetic island formation in a self consistent fashion. The code can compute the correct island width corresponding to the saturated island, a result shown by comparing the computed island with the results of unstable tearing modes in Tokamaks and with experimental results in the IMS Stellarator. In addition to studying three dimensional nonlinear effects in Tokamaks configurations, these self consistent computed island equilibria will be used to study transport effects due to magnetic island formation and to nonlinearly bifurcated equilibria. The second objective was achieved through direct collaboration with Steve Hirshman at Oak Ridge, D. Anderson and R. Talmage at Wisconsin as well as through participation in the Sherwood and APS meetings

  6. MCTS Microsoft Windows 7 Configuration Study Guide Exam 70-680

    CERN Document Server

    Panek, William

    2011-01-01

    A fully updated study guide for MCTS exam 70-680 Demand for experienced, qualified Windows 7 administrators remains high. IT professionals seeking certification in Windows 7 administration will find everything they need to learn to pass the MCTS exam (70-680) in this complete Sybex Study Guide. Updated to cover the most recent version of the exam, this comprehensive guide examines all the exam objectives, using real-world scenarios, hands-on exercises, and challenging review questions.Certification in Windows 7 administration is highly prized by IT professionals and employers; this comprehensi

  7. The team absorptive capacity triad: a configurational study of individual, enabling, and motivating factors

    NARCIS (Netherlands)

    Löwik, Sandor Jan Albert; Kraaijenbrink, Jeroen; Groen, Arend J.

    2016-01-01

    Purpose The paper aims to understand how knowledge-intensive teams can develop and enhance their team absorptive capacity (ACAP) level, by exploring whether individual and organizational factors are complements or substitutes for team ACAP. Design/methodology/approach The study applies a

  8. TOF-PET scanner configurations for quality assurance in proton therapy: a patient case study

    NARCIS (Netherlands)

    Dendooven, Peter; Diblen, Faruk; Buitenhuis, H.J.T.; Oxley, D.C.; Biegun, A.K.; van der Borden, A.J.; Brandenburg, Sijtze; Cambraia Lopes, P.; van der Schaaf, A.; Schaart, D.R.; Vandenberghe, S.; van 't Veld, A.A.

    2014-01-01

    In order to determine the clinical benefit of positron emission tomography (PET) for dose delivery verification in proton therapy, we performed a patient case study comparing in-situ with in-room time-of-flight (TOF) PET. For the in-situ option, we consider both a (limited-angle) clinical scanner

  9. The team absorptive capacity triad : a configurational study of individual, enabling, and motivating factors

    NARCIS (Netherlands)

    Lowik, Sandor; Kraaijenbrink, Jeroen; Groen, Aard

    2016-01-01

    Purpose - The paper aims to understand how knowledge-intensive teams can develop and enhance their team absorptive capacity (ACAP) level, by exploring whether individual and organizational factors are complements or substitutes for team ACAP. Design/methodology/approach - The study applies a

  10. A Research Agenda for Studying Configurations of Global Operations Networks

    DEFF Research Database (Denmark)

    Wæhrens, Brian Vejrum; Johansen, John; Arlbjørn, Jan Stentoft

    2009-01-01

    Globalization is revolutionizing the way manufacturers operate. Forward-thinking companies see this as an opportunity to innovate their operations systems seeking lower cost, new manufacturing capabilities, improving customer responsiveness, and entering new markets. The purpose of the paper...... and the organizational consequences thereof. The paper draws on three case studies....

  11. Comparative Study of Two New Configurations of Solar Photovoltaic Thermal Collectors

    OpenAIRE

    K. Touafek; A. Khelifa; E. H. Khettaf; A. Embarek

    2013-01-01

    Hybrid photovoltaic thermal (PV/T) solar system comprises a solar collector which is disposed on photovoltaic solar cells. The disadvantage of a conventional photovoltaic cell is that its performance decreases as the temperature increases. Indeed, part of the solar radiation is converted into electricity and is dissipated as heat, increasing the temperature of the photovoltaic cell with respect to the ambient temperature. The objective of this work is to study experimentally and implement a h...

  12. Study of different Chemcatcher configurations in the monitoring of nonylphenol ethoxylates and nonylphenol in aquatic environment.

    Science.gov (United States)

    Ahkola, Heidi; Herve, Sirpa; Knuutinen, Juha

    2014-01-01

    The main aim of the European Union Water Framework Directive (WFD) (2000/60/EC) is to protect rivers, lakes, coastal waters and groundwaters (EC 2000). The implementation of the WFD requires monitoring the concentration levels of several priority pollutants such as nonylphenol ethoxylates (NPEOs) and nonylphenol (NP) in the area of EU. The present practices for determining the concentration levels of various pollutants are, in many respects, insufficient, and there is an urgent need to develop more cost-effective sampling methods. A passive sampling tool named Chemcatcher was tested for monitoring NPEOs and NP in aqueous media. These environmentally harmful substances have been widely used in different household and industrial applications, and they affect aquatic ecosystems, for example, by acting as endocrine disrupting compounds. The suitability of different receiving phases which were sulfonated styrene-divinylbenzene reversed phase polymer (SDB-RPS), standard styrene-divinyl benzene polymer (SDB-XC) and C-18 (octadecyl) was assessed in laboratory and field trials. The effect of a diffusion membrane on the accumulation of studied compounds was also investigated. The SDB-XC and C-18 receiving phases collected the NPEOs and NP most effectively. The water flow affected the accumulation factor of the studied substances in the field trials, and the water concentrations calculated using sampling rates were tenfold lower than those measured with conventional spot sampling. The concentration of the analytes in spot samples taken from the sampling sites might be higher because in that case, the particle-bound fraction is also measured. The NPEOs readily attach to suspended matter, and therefore, the total concentration of such compounds in water is much higher. Also, the spot samples were not taken daily but once a week, while the passive samplers collected the compounds continuously for 2- or 4-week time periods. This may cause differences when comparing the results of

  13. A semi-analytical study of positive corona discharge in wire–plane electrode configuration

    International Nuclear Information System (INIS)

    Yanallah, K; Pontiga, F; Chen, J H

    2013-01-01

    Wire-to-plane positive corona discharge in air has been studied using an analytical model of two species (electrons and positive ions). The spatial distributions of electric field and charged species are obtained by integrating Gauss's law and the continuity equations of species along the Laplacian field lines. The experimental values of corona current intensity and applied voltage, together with Warburg's law, have been used to formulate the boundary condition for the electron density on the corona wire. To test the accuracy of the model, the approximate electric field distribution has been compared with the exact numerical solution obtained from a finite element analysis. A parametrical study of wire-to-plane corona discharge has then been undertaken using the approximate semi-analytical solutions. Thus, the spatial distributions of electric field and charged particles have been computed for different values of the gas pressure, wire radius and electrode separation. Also, the two dimensional distribution of ozone density has been obtained using a simplified plasma chemistry model. The approximate semi-analytical solutions can be evaluated in a negligible computational time, yet provide precise estimates of corona discharge variables. (paper)

  14. A semi-analytical study of positive corona discharge in wire-plane electrode configuration

    Science.gov (United States)

    Yanallah, K.; Pontiga, F.; Chen, J. H.

    2013-08-01

    Wire-to-plane positive corona discharge in air has been studied using an analytical model of two species (electrons and positive ions). The spatial distributions of electric field and charged species are obtained by integrating Gauss's law and the continuity equations of species along the Laplacian field lines. The experimental values of corona current intensity and applied voltage, together with Warburg's law, have been used to formulate the boundary condition for the electron density on the corona wire. To test the accuracy of the model, the approximate electric field distribution has been compared with the exact numerical solution obtained from a finite element analysis. A parametrical study of wire-to-plane corona discharge has then been undertaken using the approximate semi-analytical solutions. Thus, the spatial distributions of electric field and charged particles have been computed for different values of the gas pressure, wire radius and electrode separation. Also, the two dimensional distribution of ozone density has been obtained using a simplified plasma chemistry model. The approximate semi-analytical solutions can be evaluated in a negligible computational time, yet provide precise estimates of corona discharge variables.

  15. Laboratory scale studies on the mesophilic anaerobic digestion of cheese whey in different digester configurations

    Energy Technology Data Exchange (ETDEWEB)

    Lo, K.V.; Liao, P.H.

    1988-02-01

    A two-phase system consisting of two reactors in series was used to study the mesophilic anaerobic digestion of cheese whey. A completely-mixed reactor and an anaerobic rotating biological contact reactor were used in series. The results indicated that ethanol and volatile fatty acids were the major products in the first reactor. Acidogenic pretreatment prior to the methanogenic phase resulted in an increase in methane production in the second reactor over that in one-stage digestion. High treatment efficiency in terms of reduction of chemical oxygen demand was also obtained for the two-phase digestion than that of the one-stage digestion. When comparing the system's performance in terms of methane production rate, the two-phase digestion had no advantage over the one-stage digestion.

  16. Study of advanced composite structural design concepts for an arrow wing supersonic cruise configuration

    Science.gov (United States)

    Turner, M. J.; Grande, D. L.

    1978-01-01

    Based on estimated graphite and boron fiber properties, allowable stresses and strains were established for advanced composite materials. Stiffened panel and conventional sandwich panel concepts were designed and analyzed, using graphite/polyimide and boron/polyimide materials. The conventional sandwich panel was elected as the structural concept for the modified wing structure. Upper and lower surface panels of the arrow wing structure were then redesigned, using high strength graphite/polyimide sandwich panels, retaining the titanium spars and ribs from the prior study. The ATLAS integrated analysis and design system was used for stress analysis and automated resizing of surface panels. Flutter analysis of the hybrid structure showed a significant decrease in flutter speed relative to the titanium wing design. The flutter speed was increased to that of the titanium design by selective increase in laminate thickness and by using graphite fibers with properties intermediate between high strength and high modulus values.

  17. Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations

    Energy Technology Data Exchange (ETDEWEB)

    Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José; González-Lezana, Tomás, E-mail: t.gonzalez.lezana@csic.es; Villarreal, Pablo [Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid (Spain); Hernández-Rojas, Javier; Bretón, José [Departamento de Física and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain)

    2015-12-14

    Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.

  18. Feasibility study of microwave electron heating on the C-2 field-reversed configuration device

    International Nuclear Information System (INIS)

    Yang, Xiaokang; Ceccherini, Francesco; Dettrick, Sean; Binderbauer, Michl; Koehn, Alf; Petrov, Yuri

    2015-01-01

    Different microwave heating scenarios for the C-2 plasmas have been investigated recently with use of both the Genray ray-racing code and the IPF-FDMC full-wave code, and the study was focused on the excitation of the electron Bernstein wave (EBW) with O-mode launch. For a given antenna position on C-2 and the fixed 2D plasma density and equilibrium field profiles, simulations have been done for six selected frequencies (2.45 GHz, 5 GHz, 8 GHz, 18 GHz, 28 GHz, and 50 GHz). Launch angles have been optimized for each case in order to achieve high coupling efficiencies to the EBW by the O-X-B mode conversion process and high power deposition. Results show that among those six frequencies, the case of 8 GHz is the most promising scenario, which has both high mode conversion efficiency (90%) and the relatively deeper power deposition

  19. Initial study of divertor particle and heat flux width scaling in lower-single-null configuration on EAST

    International Nuclear Information System (INIS)

    Wang Liang; Xu Guosheng; Guo Houyang; Gan Kaifu; Gong Xianzu; Hu Liqun

    2013-01-01

    The dependence of divertor particle and power deposition widths on plasma current (I_p) for lower hybrid current driven (LHCD) L- and H-mode plasmas was initially studied in the Experimental Advanced Superconducting Tokamak (EAST) under a lower single null (LSN) divertor configuration. And the profile widths were obtained from the divertor triple Langmuir probe array and an infra-red (IR) camera. It is shown that the deposition widths of divertor particle and heat flux profiles both display a strong negative dependence on increasing plasma current, in L-mode, ELM-free H-mode and ELMy H-mode scenarios. The experimental results show good agreement with the heuristic SOL width model proposed by Goldston. (author)

  20. Core-level photoabsorption study of defects and metastable bonding configurations in boron nitride

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez, I.; Jankowski, A.F.; Terminello, L.J. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    Boron nitride is an interesting material for technological applications and for fundamental solid state physics investigations. It is a compound isoelectronic with carbon and, like carbon can possess sp{sup 2} and sp{sup 3} bonded phases resembling graphite and diamond. BN crystallizes in the sp{sup 2}-bonded hexagonal (h-BN), rhombohedral (r-BN) and turbostratic phases, and in the sp{sup 3}-bonded cubic (c-BN) and wurtzite (w-BN) phases. A new family of materials is obtained when replacing C-C pairs in graphite with isoelectronic B-N pairs, resulting in C{sub 2}BN compounds. Regarding other boron compounds, BN is exceptional in the sense that it has standard two-center bonds with conventional coordination numbers, while other boron compounds (e.g. B{sub 4}C) are based on the boron icosahedron unit with three-center bonds and high coordination numbers. The existence of several allotropic forms and fullerene-like structures for BN suggests a rich variety of local bonding and poses the questions of how this affects the local electronic structure and how the material accommodates the stress induced in the transition regions between different phases. One would expect point defects to play a crucial role in stress accommodation, but these must also have a strong influence in the electronic structure, since the B-N bond is polar and a point defect will thus be a charged structure. The study of point defects in relationship to the electronic structure is of fundamental interest in these materials. Recently, the authors have shown that Near-Edge X-ray Absorption Fine Structure (NEXAFS) is sensitive to point defects in h-BN, and to the formation of metastable phases even in amorphous materials. This is significant since other phase identification techniques like vibrational spectroscopies or x-ray diffraction yield ambiguous results for nanocrystalline and amorphous samples. Serendipitously, NEXAFS also combines chemical selectivity with point defect sensitivity.

  1. Numerical study of base pressure characteristic curve for a four-engine clustered nozzle configuration

    Science.gov (United States)

    Wang, Ten-See

    1993-07-01

    Excessive base heating has been a problem for many launch vehicles. For certain designs such as the direct dump of turbine exhaust in the nozzle section and at the nozzle lip of the Space Transportation Systems Engine (STME), the potential burning of the turbine exhaust in the base region has caused tremendous concern. Two conventional approaches have been considered for predicting the base environment: (1) empirical approach, and (2) experimental approach. The empirical approach uses a combination of data correlations and semi-theoretical calculations. It works best for linear problems, simple physics and geometry. However, it is highly suspicious when complex geometry and flow physics are involved, especially when the subject is out of historical database. The experimental approach is often used to establish database for engineering analysis. However, it is qualitative at best for base flow problems. Other criticisms include the inability to simulate forebody boundary layer correctly, the interference effect from tunnel walls, and the inability to scale all pertinent parameters. Furthermore, there is a contention that the information extrapolated from subscale tests with combustion is not conservative. One potential alternative to the conventional methods is computational fluid dynamics (CFD), which has none of the above restrictions and is becoming more feasible due to maturing algorithms and advancing computer technology. It provides more details of the flowfield and is only limited by computer resources. However, it has its share of criticisms as a predictive tool for base environment. One major concern is that CFD has not been extensively tested for base flow problems. It is therefore imperative that CFD be assessed and benchmarked satisfactorily for base flows. In this study, the turbulent base flowfield of a experimental investigation for a four-engine clustered nozzle is numerically benchmarked using a pressure based CFD method. Since the cold air was the

  2. Configurational Information as Potentially Negative Entropy: The Triple Helix Model

    Directory of Open Access Journals (Sweden)

    Loet Leydesdorff

    2008-10-01

    Full Text Available Configurational information is generated when three or more sources of variance interact. The variations not only disturb each other relationally, but by selecting upon each other, they are also positioned in a configuration. A configuration can be stabilized and/or globalized. Different stabilizations can be considered as second-order variation, and globalization as a second-order selection. The positive manifestations and the negative selections operate upon one another by adding and reducing uncertainty, respectively. Reduction of uncertainty in a configuration can be measured in bits of information. The variables can also be considered as dimensions of the probabilistic entropy in the system(s under study. The configurational information then provides us with a measure of synergy within a complex system. For example, the knowledge base of an economy can be considered as such a synergy in the otherwise virtual (that is, fourth dimension of a regime

  3. Development of a Configurable Growth Chamber with a Computer Vision System to Study Circadian Rhythm in Plants

    Directory of Open Access Journals (Sweden)

    Marcos Egea-Cortines

    2012-11-01

    Full Text Available Plant development is the result of an endogenous morphogenetic program that integrates environmental signals. The so-called circadian clock is a set of genes that integrates environmental inputs into an internal pacing system that gates growth and other outputs. Study of circadian growth responses requires high sampling rates to detect changes in growth and avoid aliasing. We have developed a flexible configurable growth chamber comprising a computer vision system that allows sampling rates ranging between one image per 30 s to hours/days. The vision system has a controlled illumination system, which allows the user to set up different configurations. The illumination system used emits a combination of wavelengths ensuring the optimal growth of species under analysis. In order to obtain high contrast of captured images, the capture system is composed of two CCD cameras, for day and night periods. Depending on the sample type, a flexible image processing software calculates different parameters based on geometric calculations. As a proof of concept we tested the system in three different plant tissues, growth of petunia- and snapdragon (Antirrhinum majus flowers and of cladodes from the cactus Opuntia ficus-indica. We found that petunia flowers grow at a steady pace and display a strong growth increase in the early morning, whereas Opuntia cladode growth turned out not to follow a circadian growth pattern under the growth conditions imposed. Furthermore we were able to identify a decoupling of increase in area and length indicating that two independent growth processes are responsible for the final size and shape of the cladode.

  4. Context and Crossmodal Interactions: An ERP Study

    Directory of Open Access Journals (Sweden)

    Beatriz R Sarmiento

    2011-10-01

    Full Text Available In a previous behavioural study, we reported that a particular context of stimulus congruency influenced audiovisual interactions. In particular, audiovisual interaction, measured in terms of congruency effect, was reduced when a high proportion of incongruent trials was presented. We argued that this modulation was due to changes in participants' control set as a function of the context of congruency, with greater control applied when most of the trials were incongruent. Since behavioural data do not allow to specify the level at which control was affecting audiovisual interaction, we conducted an event-related potentials (ERPs study to further investigate each context of audiovisual congruency. Participants performed an audiovisual congruency task, where the stimulus onset could be present on two different contexts mixed at random: a high proportion congruent context and a low proportion congruent context. The context manipulation was found to modulate brain ERPs related to perceptual and response selection processes, ie, the N2 and P3 components. The N2 amplitude was larger for the less common trials on both high and low congruent proportion contexts, while the P3 amplitude and latency were differentially modulated by incongruent trials on the two contexts.

  5. Network configuration of global R&D networks

    DEFF Research Database (Denmark)

    Hansen, Zaza Nadja Lee; Srai, Jagjit Singh

    2011-01-01

    , network configuration of global R&D has tended to focus on strategic elements with limited attention given operational effectiveness, or to interfaces with downstream manufacturing operations. Within OM literature, the drivers of configuration of global networks within, engineering, production, supply...... to R&D networks emerged, e.g. product features were more prominent in R&D networks. Furthermore, the study has shown extensive interaction with other operations, including many downstream manufacturing operations. By extending the OM configuration concepts to the configuration of R&D networks......Companies are increasingly globalising their R&D activities, both within the firms and with external partners, with consequent implications for their interaction with manufacturing operations. Previous research in R&D networks has focused on coordination, governance and support elements. However...

  6. A fluvoxamine-caffeine interaction study

    DEFF Research Database (Denmark)

    Jeppesen, U; Loft, S; Poulsen, H E

    1996-01-01

    The selective serotonin reuptake inhibitor fluvoxamine is a very potent inhibitor of the liver enzyme CYP1A2, which is the major P450 catalysing the biotransformation of caffeine. Thus, a pharmacokinetic study was undertaken with the purpose of documenting a drug-drug interaction between fluvoxam......The selective serotonin reuptake inhibitor fluvoxamine is a very potent inhibitor of the liver enzyme CYP1A2, which is the major P450 catalysing the biotransformation of caffeine. Thus, a pharmacokinetic study was undertaken with the purpose of documenting a drug-drug interaction between...... fluvoxamine and caffeine. The study was carried out as a randomized, in vivo, cross-over study including eight healthy volunteers. In Period A of the study, each subject took 200 mg caffeine orally, and in Period B, the subjects took fluvoxamine 50 mg per day for 4 days and 100 mg per day for 8 days. On day 8...... fluvoxamine treatment may lead to caffeine intoxication. Finally, our study provides additional evidence that fluvoxamine can be used to probe CYP1A2 in drug metabolism....

  7. Thermogravimetric studies of vapour-aerosol interactions

    International Nuclear Information System (INIS)

    Henshaw, J.; Newland, M.S.; Wood, S.J.

    1991-01-01

    Thermogravimetric analysis has been used to study the interaction of iodine vapour with cadmium, silver and manganese monoxide substrates. These studies have demonstrated the importance of time-dependence data on reaction rates. Iodine did not react with manganese monoxide (as expected from thermodynamic considerations); however, extensive reaction did occur with silver and cadmium. Two rate limiting mechanisms were observed: mass transfer of iodine molecules from the gas phase (leading to linear reaction rates) and parabolic kinetics (ie inversely proportional to the extent of reaction) when the rate was limited by a diffusion process through the reaction product. (author)

  8. Comparative study of Nd(3+) emission from 4f2 5d and 4f3 configurations induced by multiphotonic process in YLF, GLF and LLF crystals

    International Nuclear Information System (INIS)

    Librantz, Andre Felipe Henriques

    2000-01-01

    Nd 3+ ultraviolet fluorescence induced by multiphotonic laser excitations was studied in Nd-doped YLiF 4 (YLF) and LuLiF 4 (LLF) crystals by using the time resolved spectroscopy technique. The UV luminescences are due to transitions between the 4f 2 5d and the 4f 3 electronic configurations of Nd 3+ ions. The 4f 2 5d configuration can be reached by direct pumping the UV transition or by multiphotonic excitation, both processes give raise to the UV emission band with a structure due to the strong phonon coupling, expected for a 5d orbital involvement in the transition. The multiphotonic excitation process is due to three photons (532 nm) sequential absorptions of 532 nm-photons by metastable levels of the 4f 3 configuration splitted by crystalline local field. The sequential excitation of Nd by the pumping laser is attributed to the 4 I 9/2 +532nm → 4 G 7/2 ground state absorption followed by the 4 G 7/2 +532 nm →2 F 5/2 and 2 F 5/2 +532 nm → 4f 2 5d excited state absorptions. The UV emissions due to 4f 2 5d configuration are parity allowed, having lifetime of 35 ns in contrast to UV emissions from 4f 3 configuration which are induced by two absorption steps and are parity forbidden showing longer lifetime of 8μs and narrow tines. The polarization effects of the UV emissions were studied and their behavior are dependent on the excited state configuration involving or not the 5d orbital. The allowed UV emissions positions were affected by the host variation more than the ones originating from the 4f 3 configuration as expected. The electronic energy of the 4f 2 5d configuration shifts to lower energy when increasing the crystal field. (author)

  9. Supporting cognitive engagement in a learning-by-doing learning environment: Case studies of participant engagement and social configurations in Kitchen Science Investigators

    Science.gov (United States)

    Gardner, Christina M.

    Learning-by-doing learning environments support a wealth of physical engagement in activities. However, there is also a lot of variability in what participants learn in each enactment of these types of environments. Therefore, it is not always clear how participants are learning in these environments. In order to design technologies to support learning in these environments, we must have a greater understanding of how participants engage in learning activities, their goals for their engagement, and the types of help they need to cognitively engage in learning activities. To gain a greater understanding of participant engagement and factors and circumstances that promote and inhibit engagement, this dissertation explores and answers several questions: What are the types of interactions and experiences that promote and /or inhibit learning and engagement in learning-by-doing learning environments? What are the types of configurations that afford or inhibit these interactions and experiences in learning-by-doing learning environments? I explore answers to these questions through the context of two enactments of Kitchen Science Investigators (KSI), a learning-by-doing learning environment where middle-school aged children learn science through cooking from customizing recipes to their own taste and texture preferences. In small groups, they investigate effects of ingredients through the design of cooking and science experiments, through which they experience and learn about chemical, biological, and physical science phenomena and concepts (Clegg, Gardner, Williams, & Kolodner, 2006). The research reported in this dissertation sheds light on the different ways participant engagement promotes and/or inhibits cognitive engagement in by learning-by-doing learning environments through two case studies. It also provides detailed descriptions of the circumstances (social, material, and physical configurations) that promote and/or inhibit participant engagement in these

  10. Configurational entropy of glueball states

    Energy Technology Data Exchange (ETDEWEB)

    Bernardini, Alex E., E-mail: alexeb@ufscar.br [Departamento de Física, Universidade Federal de São Carlos, PO Box 676, 13565-905, São Carlos, SP (Brazil); Braga, Nelson R.F., E-mail: braga@if.ufrj.br [Instituto de Física, Universidade Federal do Rio de Janeiro, Caixa Postal 68528, RJ 21941-972 (Brazil); Rocha, Roldão da, E-mail: roldao.rocha@ufabc.edu.br [CMCC, Universidade Federal do ABC, UFABC, 09210-580, Santo André (Brazil)

    2017-02-10

    The configurational entropy of glueball states is calculated using a holographic description. Glueball states are represented by a supergravity dual picture, consisting of a 5-dimensional graviton–dilaton action of a dynamical holographic AdS/QCD model. The configurational entropy is studied as a function of the glueball spin and of the mass, providing information about the stability of the glueball states.

  11. Valence configurations in 214Rn

    International Nuclear Information System (INIS)

    Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Bark, R.A.; Poletti, A.R.

    1987-01-01

    Excited states of 214 Rn, up to spins of ≅ 24 ℎ have been studied using γ-ray and electron spectroscopy following the 208 Pb( 9 Be,3n) 214 Rn reaction. The level scheme (which differs substantially from earlier work) is compared with the results of a semi-empirical shell model calculation. The availability of high-spin orbitals for the four valence protons and two valence neutrons, and the effect of the attractive proton-neutron interaction, leads to the prediction of high-spin states at an unusually low excitation energy. Experimentally, the high level density leads to difficulties in the level scheme assignments at high spin. Nevertheless, configuration assignments, supported by transition strengths deduced from the measured lifetimes (in the nanosecond region) are suggested for the main yrast states. The decay properties also suggest that configuration mixing is important. The possibility of a gradual transition to octupole deformation, implied by the decay properties of the 11 - and 10 + yrast states is also discussed. (orig.)

  12. Software configuration management

    International Nuclear Information System (INIS)

    Arribas Peces, E.; Martin Faraldo, P.

    1993-01-01

    Software Configuration Management is directed towards identifying system configuration at specific points of its life cycle, so as to control changes to the configuration and to maintain the integrity and traceability of the configuration throughout its life. SCM functions and tasks are presented in the paper

  13. Study of void fraction and mixing of immiscible liquids in a pool configuration by an upward gas flow

    International Nuclear Information System (INIS)

    Casas, J.C.; Corradini, M.L.

    1992-01-01

    In this paper, investigations are performed to study the mixing between immiscible liquids in a pool configuration due to an upward gas flow. A water-R113 system is sued in the bubbly/churn-turbulent regimes to determine the effects of the unagitated pool depth on layer mixing. The superficial gas velocity at which full mixing is attained is observed to increase with the pool depth, although it is concluded that this is a weak dependency. Mixing in the churn-turbulent regime is studied with Wood's metal-water and Wood's metal-silicone fluid (100 cS) as pairs of fluids. Additional past mixing data from six other fluids are also included in the data base. A criterion is proposed to determine if two liquids will entrain in bubbly or churn-turbulent flow. Correlations are derived that, for a set of given conditions, allow prediction of the mixing state (mixed or segregated) of a system. Because of the indirect method of measuring the mixed layer thickness, pool void fraction experiments are also performed. For the case of water and R113, the effect of unagitated pool depth on the void fraction is studied

  14. Numerical Study of Solidification in a Plate Heat Exchange Device with a Zigzag Configuration Containing Multiple Phase-Change-Materials

    Directory of Open Access Journals (Sweden)

    Peilun Wang

    2016-05-01

    Full Text Available Latent heat thermal energy storage (TES plays an important role in the advocation of TES in contrast to sensible energy storage because of the large storage energy densities per unit mass/volume possible at a nearly constant thermal energy. In the current study, a heat exchange device with a zigzag configuration containing multiple phase-change-materials (m-PCMs was considered, and an experimental system was built to validate the model for a single PCM. A two-dimensional numerical model was developed using the ANSYS Fluent 14.0 software program. The energy fractions method was put forward to calculate the average Ste number and the influence of Re and Ste numbers on the discharge process were studied. The influence of phase change temperature among m-PCMs on the solidification process has also been studied. A new boundary condition was defined to determine the combined effect of the Re and Ste numbers on the discharging process. The modelling results show that for a given input power, the Ste (or Re number has a significant impact on the discharging process; however, the period value of inlet velocity has almost no impact on it. Besides, the zigzag plate with m-PCMs has a good impact on the temperature shock as “filter action” in the discharging process.

  15. Conceptualizing Embedded Configuration

    DEFF Research Database (Denmark)

    Oddsson, Gudmundur Valur; Hvam, Lars; Lysgaard, Ole

    2006-01-01

    and services. The general idea can be named embedded configuration. In this article we intend to conceptualize embedded configuration, what it is and is not. The difference between embedded configuration, sales configuration and embedded software is explained. We will look at what is needed to make embedded...... configuration systems. That will include requirements to product modelling techniques. An example with consumer electronics will illuminate the elements of embedded configuration in settings that most can relate to. The question of where embedded configuration would be relevant is discussed, and the current...

  16. Quadrupole interaction studies of Hg in Sb

    International Nuclear Information System (INIS)

    Soares, J.C.; Krien, K.; Herzog, P.; Folle, H.R.; Freitag, K.; Reuschenbach, F.; Reuschenbach, M.; Trzcinski, R.

    1978-01-01

    Time differential perturbed angular correlation and nuclear orientation studies of the electric quadrupole interaction for Hg in Sb have been performed. The effective field gradients at room temperature and below 0.05K have been derived. These two values are no indication for an anomalous temperature dependence of the effective field gradient for Hg in Sb. The value of the electric field gradient fits well into the systematics for Hg in other hosts. It is shown that the electronic enhancements of the field gradients are correlated to the valence of the impurities and are rather insensitive to the host properties. (orig./HPOE) [de

  17. Rhodopsin-lipid interactions studied by NMR.

    Science.gov (United States)

    Soubias, Olivier; Gawrisch, Klaus

    2013-01-01

    The biophysical properties of the lipid matrix are known to influence function of integral membrane proteins. We report on a sample preparation method for reconstitution of membrane proteins which uses porous anodic aluminum oxide (AAO) filters with 200-nm-wide pores of high density. The substrate permits formation of tubular, single membranes that line the inner surface of pores. One square centimeter of filter with a thickness of 60μm yields on the order of 500cm(2) of solid-supported single bilayer surface, sufficient for NMR studies. The tubular bilayers are free of detergent, fully hydrated, and accessible for ligands from one side of the membrane. The use of AAO filters greatly improves reproducibility of the reconstitution process such that the influence of protein on lipid order parameters can be studied with high resolution. As an example, results for the G protein-coupled receptor of class A, bovine rhodopsin, are shown. By (2)H NMR order parameter measurements, it is detected that rhodopsin insertion elastically deforms membranes near the protein. Furthermore, by (1)H saturation-transfer NMR under conditions of magic angle spinning, we demonstrate detection of preferences in interactions of rhodopsin with particular lipid species. It is assumed that function of integral membrane proteins depends on both protein-induced elastic deformations of the lipid matrix and preferences for interaction of the protein with particular lipid species in the first layer of lipids surrounding the protein. Copyright © 2013 Elsevier Inc. All rights reserved.

  18. Study on torsional fretting wear behavior of a ball-on-socket contact configuration simulating an artificial cervical disk

    International Nuclear Information System (INIS)

    Wang, Song; Wang, Fei; Liao, Zhenhua; Wang, Qingliang; Liu, Yuhong; Liu, Weiqiang

    2015-01-01

    A ball-on-socket contact configuration was designed to simulate an artificial cervical disk in structure. UHMWPE (ultra high molecular weight polyethylene) hot pressed by powders and Ti6Al4V alloy were selected as the material combination of ball and socket. The socket surface was coated by a ~ 500 nm C-DLC (carbon ion implantation-diamond like carbon) mixed layer to improve its surface nano hardness and wear resistance. The torsional fretting wear behavior of the ball-on-socket model was tested at different angular displacements under 25% bovine serum lubrication with an axial force of 100 N to obtain more realistic results with that in vivo. The fretting running regimes and wear damage characteristics as well as wear mechanisms for both ball and socket were studied based on 2D (two dimension) optical microscope, SEM (scanning electron microscope) and 3D (three dimension) profiles. With the increase of angular displacement amplitude from 1° to 7°, three types of T-θ (Torsional torque-angular displacement amplitude) curves (i.e., linear, elliptical and parallelogram loops) corresponding to running regimes of PSR (partial slip regime), MR (mixed regime) and SR (slip regime) were observed and analyzed. Both the central region and the edge zone of the ball and socket were damaged. The worn surfaces were characterized by wear scratches and wear debris. In addition, more severe wear damage and more wear debris appeared on the central region of the socket at higher angular displacement amplitude. The dominant damage mechanism was a mix of surface scratch, adhesive wear and abrasive wear for the UHMWPE ball while that for the coated socket was abrasive wear by PE particles and some polishing and rolling process on the raised overgrown DLC grains. The frictional kinetic behavior, wear type, damage region and damage mechanism for the ball-on-socket model revealed significant differences with those of a ball-on-flat contact while showing better consistency with that of in

  19. Study on torsional fretting wear behavior of a ball-on-socket contact configuration simulating an artificial cervical disk

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Song [State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China); Department of Mechanical Engineering, Tsinghua University, Beijing 100084 (China); Wang, Fei [School of Material Science and Engineering, China University of Mining and Technology, Xuzhou 221116 (China); Liao, Zhenhua [Department of Mechanical Engineering, Tsinghua University, Beijing 100084 (China); Biomechanics and Biotechnology Lab, Research Institute of Tsinghua University in Shenzhen, Shenzhen 518057 (China); Wang, Qingliang [School of Material Science and Engineering, China University of Mining and Technology, Xuzhou 221116 (China); Liu, Yuhong [State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China); Department of Mechanical Engineering, Tsinghua University, Beijing 100084 (China); Liu, Weiqiang, E-mail: weiqliu@hotmail.com [Biomechanics and Biotechnology Lab, Research Institute of Tsinghua University in Shenzhen, Shenzhen 518057 (China); State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China)

    2015-10-01

    A ball-on-socket contact configuration was designed to simulate an artificial cervical disk in structure. UHMWPE (ultra high molecular weight polyethylene) hot pressed by powders and Ti6Al4V alloy were selected as the material combination of ball and socket. The socket surface was coated by a ~ 500 nm C-DLC (carbon ion implantation-diamond like carbon) mixed layer to improve its surface nano hardness and wear resistance. The torsional fretting wear behavior of the ball-on-socket model was tested at different angular displacements under 25% bovine serum lubrication with an axial force of 100 N to obtain more realistic results with that in vivo. The fretting running regimes and wear damage characteristics as well as wear mechanisms for both ball and socket were studied based on 2D (two dimension) optical microscope, SEM (scanning electron microscope) and 3D (three dimension) profiles. With the increase of angular displacement amplitude from 1° to 7°, three types of T-θ (Torsional torque-angular displacement amplitude) curves (i.e., linear, elliptical and parallelogram loops) corresponding to running regimes of PSR (partial slip regime), MR (mixed regime) and SR (slip regime) were observed and analyzed. Both the central region and the edge zone of the ball and socket were damaged. The worn surfaces were characterized by wear scratches and wear debris. In addition, more severe wear damage and more wear debris appeared on the central region of the socket at higher angular displacement amplitude. The dominant damage mechanism was a mix of surface scratch, adhesive wear and abrasive wear for the UHMWPE ball while that for the coated socket was abrasive wear by PE particles and some polishing and rolling process on the raised overgrown DLC grains. The frictional kinetic behavior, wear type, damage region and damage mechanism for the ball-on-socket model revealed significant differences with those of a ball-on-flat contact while showing better consistency with that of in

  20. Numerical study of the connection lengths for various magnetic configurations in Wendelstein 7-X to optimize the heat load on the divertor

    Energy Technology Data Exchange (ETDEWEB)

    Sinha, Priyanjana; Hoelbe, Hauke; Sunn Pedersen, Thomas [Max Planck Institute of Plasma Physics, Greifswald (Germany)

    2016-07-01

    Fusion has the potential to play an important role as a future energy resource. It has the capacity to produce large-scale clean energy. The two main confinement concepts are the tokamak and the stellarator. The W7-X machine is based on stellarator principle and is using special form of coils to achieve steady-state plasma confinement. Divertors are used in tokamaks and stellarator to control the exhaust of waste gases and impurities from the machine. The divertor concept of W7-X is a so-called island divertor. The island chain isolates the confinement core from regions where the plasma-wall interaction takes place. The area of the divertor that receives the main part of the heat loads, the so-called wetted area, increases with the distance along the magnetic field from the outboard midplane to the divertor target. The connection length is relatively short in tokamaks with conventional divertors. In the stellarator island divertor, the connection length can be varied significantly, which should allow for optimization of the wetted area. We present here a numerical study of the achievable connection lengths in various W7-X configurations and discuss the possibilities for running dedicated experiments to understand the physics of what sets the wetted area.

  1. Studies of molybdenite interaction with nitric acid

    International Nuclear Information System (INIS)

    Potashnikov, Yu.M.; Lutsik, V.I.; Chursanov, Yu.V.

    1984-01-01

    Product composition and their effect on the reaction rate of molybdenite with nitric acid are specified. It is shown that alongside with NO NO 2 is included in the composition of the products of MoS 2 and HNO 3 interaction and it produces catalytic effect on the process considered. Under the conditions studied MoS 2 dissolution proceeds in the mixed regime, conditioned by similar values of molybdenite oxidation rate and reaction product diffusion into solution volume (Esub(act.=28.9 kJ/mol, K 298 =6.3x10 -7 , cmxs -1 ), at that due to catalytic effect of NO 2 the dependence V approximately αsup(-g.37) is observed

  2. Study of electron-positron interactions

    International Nuclear Information System (INIS)

    Abashian, A.; Gotow, K.; Philonen, L.

    1990-01-01

    For the past seven years, this group has been interested in the study of tests of the Standard Model of Electroweak interactions. The program has centered about the AMY experiment which examines the nature of the final state products in electron-positron collisions in the center of mass energy range near 60 GeV. Results of these measurements have shown a remarkable consistency with the predictions of the minimal model of 3 quark and lepton generations and single charged and neutral intermediate bosons. No new particles or excited states have been observed nor has any evidence for departures in cross sections or angular asymmetries from expectations been observed. These conclusions have been even more firmly established by the higher energy results from the LEP and SLC colliders at center of mass energies of about 90 GeV. Our focus is shifting to the neutrino as a probe to electroweak interactions. The relative merit of attempting to observe neutrinos from point sources versus observing neutrinos generally is not easy to predict. The improved ability to interpret is offset by the probably episodic nature of the emission and irreproducibility of the results. In this phase of development, it is best to be sensitive to both sources of neutrinos. As a second phase of our program at Virginia Tech, we are studying the feasibility of detecting cosmic ray neutrinos in a proposed experiment which we have called NOVA. the results of the test setup will be instrumental in developing an optimum design. A third program we are involved in is the MEGA experiment at Los Alamos, an experiment to place a limit on the rate of muon decay to electron plus photon which is forbidden by the Standard Model

  3. A unix configuration engine

    International Nuclear Information System (INIS)

    Burgess, M.

    1994-06-01

    A high level description language is presented for the purpose of automatically configuring large heterogeneous networked unix environments, based on class-oriented abstractions. The configuration engine is portable and easily extensible

  4. MICROCONTROLLER PIN CONFIGURATION TOOL

    OpenAIRE

    Bhaskar Joshi; F. Mohammed Rizwan; Dr. Rajashree Shettar

    2012-01-01

    Configuring the micro controller with large number of pins is tedious. Latest Infine on microcontroller contains more than 200 pins and each pin has classes of signals. Therefore the complexity of the microcontroller is growing. It evolves looking into thousands of pages of user manual. For a user it will take days to configure the microcontroller with the peripherals. We need an automated tool to configure the microcontroller so that the user can configure the microcontroller without having ...

  5. Operational Dynamic Configuration Analysis

    Science.gov (United States)

    Lai, Chok Fung; Zelinski, Shannon

    2010-01-01

    Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified

  6. Investigation of hydrodynamic parameters in a novel expanded bed configuration: local axial dispersion characterization and an empirical correlation study

    Directory of Open Access Journals (Sweden)

    E. S. Taheri

    2012-12-01

    Full Text Available Study of liquid behavior in an expanded bed adsorption (EBA system is important for understanding, modeling and predicting nanobioproduct/biomolecule adsorption performance in such processes. In this work, in order to analyze the local axial dispersion parameters, simple custom NBG (Nano Biotechnology Group expanded bed columns with 10 and 26 mm inner diameter were modified by insertion of sampling holes. Based on this configuration, the particles and liquid can be withdrawn directly from various axial positions of the columns. Streamline DEAE particles were used as solid phase in this work. The effects of factors such as liquid velocity, viscosity, settled bed height and column diameter on the hydrodynamic parameters were investigated. Local bed voidages in different axial bed positions were measured by a direct procedure within the column with 26 mm diameter. Increasing trend of voidage with velocity at a certain position of the bed and with bed height at a certain degree of expansion was observed. Residence time distribution (RTD analysis at various bed points showed approximately uniform hydrodynamic behavior in the column with 10 mm diameter while a decreasing trend of mixing/dispersion along the bed height at a certain degree of expansion was seen in the column with 26 mm diameter. Also lower mixing/dispersion occured in the smaller diameter column. Finally, a combination of two empirical correlations proposed by Richardson-Zaki and Tong-Sun was successfully employed for identification of the bed voidage at various bed heights (RSSE=99.9%. Among the empirical correlations presented in the literatures for variation of the axial dispersion coefficient, the Yun correlation gave good agreement with our experimental data (RSSE=87% in this column.

  7. Can martial arts techniques reduce fall severity? An in vivo study of femoral loading configurations in sideways falls.

    NARCIS (Netherlands)

    Zijden, A.M. van der; Groen, B.E.; Tanck, E.J.M.; Nienhuis, B.; Verdonschot, N.J.J.; Weerdesteijn, V.G.M.

    2012-01-01

    Sideways falls onto the hip are a major cause of femoral fractures in the elderly. Martial arts (MA) fall techniques decrease hip impact forces in sideways falls. The femoral fracture risk, however, also depends on the femoral loading configuration (direction and point of application of the force).

  8. Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation

    DEFF Research Database (Denmark)

    Fristrup, Peter; Lassen, Peter Rygaard; Tanner, David Ackland

    2008-01-01

    obtained using DFT/B3LYP calculations, and the differences between experiment and theory are discussed. The absolute configuration at the benzylic position was established as being (R), (S) and (R) for the cis, trans and geminal dimethylsubstituted phenyloxiranes, respectively. In all three cases...

  9. Stable configurations in social networks

    Science.gov (United States)

    Bronski, Jared C.; DeVille, Lee; Ferguson, Timothy; Livesay, Michael

    2018-06-01

    We present and analyze a model of opinion formation on an arbitrary network whose dynamics comes from a global energy function. We study the global and local minimizers of this energy, which we call stable opinion configurations, and describe the global minimizers under certain assumptions on the friendship graph. We show a surprising result that the number of stable configurations is not necessarily monotone in the strength of connection in the social network, i.e. the model sometimes supports more stable configurations when the interpersonal connections are made stronger.

  10. Beam-Beam Interaction Studies at LHC

    CERN Document Server

    Schaumann, Michaela; Alemany Fernandez, R

    2011-01-01

    The beam-beam force is one of the most important limiting factors in the performance of a collider, mainly in the delivered luminosity. Therefore, it is essential to measure the effects in LHC. Moreover, adequate understanding of LHC beam-beam interaction is of crucial importance in the design phases of the LHC luminosity upgrade. Due to the complexity of this topic the work presented in this thesis concentrates on the beam-beam tune shift and orbit effects. The study of the Linear Coherent Beam-Beam Parameter at the LHC has been determined with head-on collisions with small number of bunches at injection energy (450 GeV). For high bunch intensities the beam-beam force is strong enough to expect orbit effects if the two beams do not collide head-on but with a crossing angle or with a given offset. As a consequence the closed orbit changes. The closed orbit of an unperturbed machine with respect to a machine where the beam-beam force becomes more and more important has been studied and the results are as well ...

  11. Interactions: A Study of Office Reference Statistics

    Directory of Open Access Journals (Sweden)

    Naomi Lederer

    2012-06-01

    Full Text Available Objective – The purpose of this study was to analyze the data from a referencestatistics-gathering mechanism at Colorado State University (CSU Libraries. It aimedprimarily to better understand patron behaviours, particularly in an academic librarywith no reference desk.Methods – The researchers examined data from 2007 to 2010 of College LiaisonLibrarians’ consultations with patrons. Data were analyzed by various criteria,including patron type, contact method, and time spent with the patron. Theinformation was examined in the aggregate, meaning all librarians combined, andthen specifically from the Liberal Arts and Business subject areas.Results – The researchers found that the number of librarian reference consultationsis substantial. Referrals to librarians from CSU’s Morgan Library’s one public servicedesk have declined over time. The researchers also found that graduate students arethe primary patrons and email is the preferred contact method overall.Conclusion – The researchers found that interactions with patrons in librarians’ offices – either in person or virtually – remain substantial even without a traditional reference desk. The data suggest that librarians’ efforts at marketing themselves to departments, colleges, and patrons have been successful. This study will be of value to reference, subject specialist, and public service librarians, and library administrators as they consider ways to quantify their work, not only for administrative purposes, but in order to follow trends and provide services and staffing accordingly.

  12. Qualtiy Issues in Project configured Supply Chains

    DEFF Research Database (Denmark)

    Koch, Christian; Larsen, Casper Schultz

    by configuration by project. In such a setting creating value for the customers and the enterprises becomes dependent of the ability to organise and coordinate in the supply chains. That the configuration is not always successful can be demonstrated by studying the emergence of failures occurring in the supply...... observation period. These were compiled and analysed. The economic consequences are calculated to be 8% of the production costs. The analysis of relations in the supply chain both show relations to materials and knowledge chains and their interaction. Most of the failures were generated in the knowledge...... stream and then occasionally transform into the material stream. The paper proposes initiatives to strengthen partnerships in supply chains and especially at engineer to order production. The contradiction between the permanent enterprise organisation potentially capable of handling purchasing...

  13. Study of electron and neutrino interactions

    International Nuclear Information System (INIS)

    Abashian, A.

    1997-01-01

    This is the final report for the DOE-sponsored experimental particle physics program at Virginia Tech to study the properties of the Standard Model of strong and electroweak interactions. This contract (DE-AS05-80ER10713) covers the period from August 1, 1980 to January 31, 1993. Task B of this contract, headed by Professor Alexander Abashian, is described in this final report. This program has been pursued on many fronts by the researchers-in a search for axions at SLAC, in electron-positron collisions in the AMY experiment at the TRISTAN collider in Japan, in measurements of muon decay properties in the MEGA and RHO experiments at the LAMPF accelerator, in a detailed analysis of scattering effects in the purported observation of a 17 keV neutrino at Oxford, in a search for a disoriented chiral condensate with the MiniMax experiment at Fermilab, and in an R ampersand D program on resistive plate counters that could find use in low-cost high-quality charged particle detection at low rates

  14. Runaway-electron-materials interaction studies

    International Nuclear Information System (INIS)

    Bolt, H.; Miyahara, A.

    1990-03-01

    During the operation of magnetic fusion devices it has been frequently observed that runaway electrons can cause severe damage to plasma facing components. The energy of the runaway electrons could possibly reach several 100 MeV in a next generation device with an energy content in the plasma in the order of 100 MJ. In this study effects of high energy electron - materials interaction were determined by laboratory experiments using particle beam facilities, i.e. the Electron Linear Accelerator of the Institute of Scientific and Industrial Research of Osaka University and the 10 MW Neutral Beam Injection Test Stand of the National Institute for Fusion Science. The experiments and further analyses lead to a first assessment of the damage thresholds of plasma facing materials and components under runaway electron impact. It was found that metals (stainless steel, molybdenum, tungsten) showed grain growth, crack formation and/or melting already below the threshold for crack initiation on graphite (14-33 MJ/m 2 ). Strong erosion of carbon materials would occur above 100 MJ/m 2 . Damage to metal coolant channels can occur already below an energy deposition of 100 MJ/m 2 . The energy deposited in the metal coolant channels depends on the thickness of the plasma facing carbon material D, with the shielding efficiency S of carbon approximately as S∼D 1.15 . (author) 304 refs. 12 tabs. 59 figs

  15. HLT configuration management system

    CERN Document Server

    Daponte, Vincenzo

    2015-01-01

    The CMS High Level Trigger (HLT) is implemented running a streamlined version of the CMS offline reconstruction software running on thousands of CPUs. The CMS software is written mostly in C++, using Python as its configuration language through an embedded CPython interpreter. The configuration of each process is made up of hundreds of modules, organized in sequences and paths. As an example, the HLT configurations used for 2011 data taking comprised over 2200 different modules, organized in more than 400 independent trigger paths. The complexity of the HLT configurations and the large number of configuration produced require the design of a suitable data management system. The present work describes the designed solution to manage the considerable number of configurations developed and to assist the editing of new configurations. The system is required to be remotely accessible and OS-independent as well as easly maintainable easy to use. To meet these requirements a three-layers architecture has been choose...

  16. Experimental studies on beam-plasma interaction

    International Nuclear Information System (INIS)

    Kiwamoto, Y.

    1977-01-01

    Beam-handling technology has reached now at such a level as to enable highly controlled experiments of beam-plasma interaction. Varieties of hypotheses and suppositions about the beam propagation and interaction in space plasma can be proved and often be corrected by examining the specific processes in laboratory plasma. The experiments performed in this way by the author are briefed: ion beam instability in unmagnetized plasma; ion beam instability perpendicular to magnetic field; and electron beam instability. (Mori, K.)

  17. A Comparative Study of Simulated and Measured Gear-Flap Flow Interaction

    Science.gov (United States)

    Khorrami, Mehdi R.; Mineck, Raymond E.; Yao, Chungsheng; Jenkins, Luther N.; Fares, Ehab

    2015-01-01

    The ability of two CFD solvers to accurately characterize the transient, complex, interacting flowfield asso-ciated with a realistic gear-flap configuration is assessed via comparison of simulated flow with experimental measurements. The simulated results, obtained with NASA's FUN3D and Exa's PowerFLOW® for a high-fidelity, 18% scale semi-span model of a Gulfstream aircraft in landing configuration (39 deg flap deflection, main landing gear on and off) are compared to two-dimensional and stereo particle image velocimetry measurements taken within the gear-flap flow interaction region during wind tunnel tests of the model. As part of the bench-marking process, direct comparisons of the mean and fluctuating velocity fields are presented in the form of planar contour plots and extracted line profiles at measurement planes in various orientations stationed in the main gear wake. The measurement planes in the vicinity of the flap side edge and downstream of the flap trailing edge are used to highlight the effects of gear presence on tip vortex development and the ability of the computational tools to accurately capture such effects. The present study indicates that both computed datasets contain enough detail to construct a relatively accurate depiction of gear-flap flow interaction. Such a finding increases confidence in using the simulated volumetric flow solutions to examine the behavior of pertinent aer-odynamic mechanisms within the gear-flap interaction zone.

  18. Blockage and flow studies of a generalized test apparatus including various wing configurations in the Langley 7-inch Mach 7 Pilot Tunnel

    Science.gov (United States)

    Albertson, C. W.

    1982-03-01

    A 1/12th scale model of the Curved Surface Test Apparatus (CSTA), which will be used to study aerothermal loads and evaluate Thermal Protection Systems (TPS) on a fuselage-type configuration in the Langley 8-Foot High Temperature Structures Tunnel (8 ft HTST), was tested in the Langley 7-Inch Mach 7 Pilot Tunnel. The purpose of the tests was to study the overall flow characteristics and define an envelope for testing the CSTA in the 8 ft HTST. Wings were tested on the scaled CSTA model to select a wing configuration with the most favorable characteristics for conducting TPS evaluations for curved and intersecting surfaces. The results indicate that the CSTA and selected wing configuration can be tested at angles of attack up to 15.5 and 10.5 degrees, respectively. The base pressure for both models was at the expected low level for most test conditions. Results generally indicate that the CSTA and wing configuration will provide a useful test bed for aerothermal pads and thermal structural concept evaluation over a broad range of flow conditions in the 8 ft HTST.

  19. Advances in soil-structure interaction studies

    International Nuclear Information System (INIS)

    Maheshwari, B.K.

    2011-01-01

    It is utmost important that lifeline infrastructures (such as bridges, hospitals, power plants, dams etc.) are safe and functional during earthquakes as damage or collapse of these structures may have far reaching implications. A lifeline's failure may hamper relief and rescue operations required just after an earthquake and secondly its indirect economical losses may be very severe. Therefore, safety of these structures during earthquakes is vital. Further, damage to nuclear facilities during earthquake may lead to disaster. These structures should be designed adequately taking into account all the important issues. Soil-Structure Interaction (SSI) is one of the design issues, which is often overlooked and even in some cases ignored. The effects of dynamic SSI are well understood and practiced in the nuclear power industry (for large foundations of the nuclear containment structures) since sixties. However, in last decade, there are many advances in techniques of SSI and those need to be incorporated in practice. Failures of many structures occurred during the 1989 Loma Prieta and 1994 Northridge, California earthquakes and the 1995 Kobe, Japan earthquake due to SSI or a related issue. Many jetties had failed in Andaman and Nicobar islands due to Sumatra earthquake and ensuing tsunamis. It is because of this recent experience that the importance of SSI on dynamic response of structures during earthquakes has been fully realized. General belief that the SSI effects are always beneficial for the structure is not correct. Some cases have been presented where it is shown that SSI effects are detrimental for the stability of the structure. This paper addresses the effects of dynamic SSI on the response of the structures and explains its importance. Further advances in SSI studies have been discussed

  20. Offshore Vendors’ Software Development Team Configurations

    DEFF Research Database (Denmark)

    Chakraborty, Suranjan; Sarker, Saonee; Rai, Sudhanshu

    2012-01-01

    This research uses configuration theory and data collected from a major IT vendor organization to examine primary configurations of distributed teams in a global off-shoring context. The study indicates that off-shoring vendor organizations typically deploy three different types of configurations...

  1. Configurations and level structure of 219Rn

    International Nuclear Information System (INIS)

    Sheline, R.K.; Liang, C.F.; Paris, P.

    1998-01-01

    The level structure of 219 Rn has been studied using the alpha decay of 223 Ra and coincident gamma rays. While only modest changes are required in the level structure, and only above 342.8 keV, severe changes are required throughout the level scheme in the spin assigments. These changes allow the assignment of two sets of anomalous bands with K=5/2 ± and K=3/2 ± . The K=5/2 ± bands have configurations intermediate between the reflection asymmetric configuration and the g 9/2 shell model configuration, while the K=3/2 ± bands have configurations intermediate between the mixed reflection asymmetric configuration and the i 11/2 shell model configuration. Comparison of the systematics of 219 Rn with neighboring isotones, isobars, and isotopes shows clearly the collapse of the quadrupole-octupole-type configurations into the less degenerate shell model configurations. copyright 1998 The American Physical Society

  2. Software configuration management

    CERN Document Server

    Keyes, Jessica

    2004-01-01

    Software Configuration Management discusses the framework from a standards viewpoint, using the original DoD MIL-STD-973 and EIA-649 standards to describe the elements of configuration management within a software engineering perspective. Divided into two parts, the first section is composed of 14 chapters that explain every facet of configuration management related to software engineering. The second section consists of 25 appendices that contain many valuable real world CM templates.

  3. Virus-membrane interactions : spectroscopic studies

    NARCIS (Netherlands)

    Datema, K.P.

    1987-01-01

    In this thesis some new aspects of the infection process of nonenveloped viruses are reported. The interaction of a rod-shaped (TMV) and three spherical (CCMV, BMV, SBMV) plant viruses, of the filamentous bacteriophage M13, and of their coat proteins with membranes have been investigated. A

  4. Hybrid Wing Body Shielding Studies Using an Ultrasonic Configurable Fan Artificial Noise Source Generating Typical Turbofan Modes

    Science.gov (United States)

    Sutliff, Daniel L.; Brown, Cliff; Walker, Bruce E.

    2014-01-01

    An Ultrasonic Configurable Fan Artificial Noise Source (UCFANS) was designed, built, and tested in support of the NASA Langley Research Center's 14x22 wind tunnel test of the Hybrid Wing Body (HWB) full 3-D 5.8% scale model. The UCFANS is a 5.8% rapid prototype scale model of a high-bypass turbofan engine that can generate the tonal signature of proposed engines using artificial sources (no flow). The purpose of the test was to provide an estimate of the acoustic shielding benefits possible from mounting the engine on the upper surface of an HWB aircraft using the projected signature of the engine currently proposed for the HWB. The modal structures at the rating points were generated from inlet and exhaust nacelle configurations - a flat plate model was used as the shielding surface and vertical control surfaces with correct plan form shapes were also tested to determine their additional impact on shielding. Radiated acoustic data were acquired from a traversing linear array of 13 microphones, spanning 36 inches. Two planes perpendicular, and two planes parallel, to the axis of the nacelle were acquired from the array sweep. In each plane the linear array traversed 4 sweeps, for a total span of 168 inches acquired. The resolution of the sweep is variable, so that points closer to the model are taken at a higher resolution. Contour plots of Sound Pressure Levels, and integrated Power Levels, from nacelle alone and shielded configurations are presented in this paper; as well as the in-duct mode power levels.

  5. Hybrid Wing Body Shielding Studies Using an Ultrasonic Configurable Fan Artificial Noise Source Generating Typical Turbofan Modes

    Science.gov (United States)

    Sutliff, Daniel l.; Brown, Clifford A.; Walker, Bruce E.

    2014-01-01

    An Ultrasonic Configurable Fan Artificial Noise Source (UCFANS) was designed, built, and tested in support of the NASA Langley Research Center's 14- by 22-ft wind tunnel test of the Hybrid Wing Body (HWB) full 3-D 5.8 percent scale model. The UCFANS is a 5.8 percent rapid prototype scale model of a high-bypass turbofan engine that can generate the tonal signature of proposed engines using artificial sources (no flow). The purpose of the test was to provide an estimate of the acoustic shielding benefits possible from mounting the engine on the upper surface of an HWB aircraft using the projected signature of the engine currently proposed for the HWB. The modal structures at the rating points were generated from inlet and exhaust nacelle configurations--a flat plate model was used as the shielding surface and vertical control surfaces with correct plan form shapes were also tested to determine their additional impact on shielding. Radiated acoustic data were acquired from a traversing linear array of 13 microphones, spanning 36 in. Two planes perpendicular, and two planes parallel, to the axis of the nacelle were acquired from the array sweep. In each plane the linear array traversed four sweeps, for a total span of 168 in. acquired. The resolution of the sweep is variable, so that points closer to the model are taken at a higher resolution. Contour plots of Sound Pressure Levels, and integrated Power Levels, from nacelle alone and shielded configurations are presented in this paper; as well as the in-duct mode power levels

  6. CONFIGURATION GENERATOR MODEL

    International Nuclear Information System (INIS)

    Alsaed, A.

    2004-01-01

    ''The Disposal Criticality Analysis Methodology Topical Report'' prescribes an approach to the methodology for performing postclosure criticality analyses within the monitored geologic repository at Yucca Mountain, Nevada. An essential component of the methodology is the ''Configuration Generator Model for In-Package Criticality'' that provides a tool to evaluate the probabilities of degraded configurations achieving a critical state. The configuration generator model is a risk-informed, performance-based process for evaluating the criticality potential of degraded configurations in the monitored geologic repository. The method uses event tree methods to define configuration classes derived from criticality scenarios and to identify configuration class characteristics (parameters, ranges, etc.). The probabilities of achieving the various configuration classes are derived in part from probability density functions for degradation parameters. The NRC has issued ''Safety Evaluation Report for Disposal Criticality Analysis Methodology Topical Report, Revision 0''. That report contained 28 open items that required resolution through additional documentation. Of the 28 open items, numbers 5, 6, 9, 10, 18, and 19 were concerned with a previously proposed software approach to the configuration generator methodology and, in particular, the k eff regression analysis associated with the methodology. However, the use of a k eff regression analysis is not part of the current configuration generator methodology and, thus, the referenced open items are no longer considered applicable and will not be further addressed

  7. Ansible configuration management

    CERN Document Server

    Hall, Daniel

    2013-01-01

    Ansible Configuration Management"" is a step-by-step tutorial that teaches the use of Ansible for configuring Linux machines.This book is intended for anyone looking to understand the basics of Ansible. It is expected that you will have some experience of how to set up and configure Linux machines. In parts of the book we cover configuration files of BIND, MySQL, and other Linux daemons, therefore a working knowledge of these would be helpful but are certainly not required.

  8. Configuration management at NEK

    International Nuclear Information System (INIS)

    Podhraski, M.

    1999-01-01

    Configuration Management (CM) objectives at NEK are to ensure consistency between Design Requirements, Physical Plant Configuration and Configuration Information. Software applications, supporting Design Change, Work Control and Document Control Processes, are integrated in one module-oriented Management Information System (MIS). Master Equipment Component List (MECL) database is central MIS module. Through a combination of centralized database and process migrated activities it is ensured that the CM principles and requirements (accurate, current design data matching plant's physical configuration while complying to applicable requirements), are followed and fulfilled.(author)

  9. Interactive social neuroscience to study autism spectrum disorder.

    Science.gov (United States)

    Rolison, Max J; Naples, Adam J; McPartland, James C

    2015-03-01

    Individuals with autism spectrum disorder (ASD) demonstrate difficulty with social interactions and relationships, but the neural mechanisms underlying these difficulties remain largely unknown. While social difficulties in ASD are most apparent in the context of interactions with other people, most neuroscience research investigating ASD have provided limited insight into the complex dynamics of these interactions. The development of novel, innovative "interactive social neuroscience" methods to study the brain in contexts with two interacting humans is a necessary advance for ASD research. Studies applying an interactive neuroscience approach to study two brains engaging with one another have revealed significant differences in neural processes during interaction compared to observation in brain regions that are implicated in the neuropathology of ASD. Interactive social neuroscience methods are crucial in clarifying the mechanisms underlying the social and communication deficits that characterize ASD.

  10. Compensation of the long-range beam-beam interactions as a path towards new configurations for the High Luminosity LHC

    CERN Document Server

    AUTHOR|(SzGeCERN)390904; Papaphilippou, Yannis; Shatilov, Dmitry

    2015-01-01

    Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β* and type of optics (flat or round), and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the longrange beam-beam effects, therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the fi...

  11. Study of blade-tower interaction using a 2D Navier-Stokes solver

    Energy Technology Data Exchange (ETDEWEB)

    Bertagnolio, F [Risoe National Lab., Wind Energy and Atmospheric Physics Dept., Roskilde (Denmark)

    1999-03-01

    The aim of this work is to model and study the dynamic interaction of the fluid flow with the structure which occurs when the blades of a wind turbine are passing in front of (or possibly behind) the tower. In order to capture the whole complexity of this phenomenon, the full unsteady Navier-Stokes equations for an incompressible fluid are used as a model. A new computational technique is described. For the sake of simplicity, we restrict ourselves to two-dimensional cases. The present methodology is illustrated by the computation of a wind turbine-like configuration in a periodic domain. (au)

  12. Placement of a Newly Designed Y-Configured Bilateral Self-Expanding Metallic Stent for Hilar Biliary Obstruction: A Pilot Study.

    Science.gov (United States)

    Jiao, Dechao; Huang, Kai; Zhu, Ming; Wu, Gang; Ren, Jianzhuang; Wang, Yanli; Han, Xinwei

    2017-01-01

    Whether unilateral or bilateral drainage should be performed for malignant hilar biliary obstruction remains a matter of debate. Although a Y-stent with a central wide-open mesh facilitates bilateral stent placement, it has its own limitations. This study aims to evaluate the feasibility and efficacy of a newly designed Y-configured bilateral self-expanding metallic stent (SEMS) for the treatment of hilar biliary obstruction. In this retrospective study, 14 consecutive patients with unresectable malignant hilar biliary obstruction (Bismuth type II or higher), who underwent placement of a newly designed Y-configured bilateral SEMS for hilar biliary obstruction from April 2013 to March 2015, were included into this study. Data on technical success, clinical success, stent patency, complications and patient survival were collected. Technical and clinical success was 100 and 92.9 %, respectively. Mean serum bilirubin level was significantly decreased 1 month after stent placement (P hilar biliary obstruction using port docking deployment.

  13. Study of an optimal configuration of a transmutation reactor based on a low-aspect-ratio tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Bong Guen, E-mail: bghong@jbnu.ac.kr [Department of Quantum System Engineering, Chonbuk National University, 567 Baekje-daero, Jeonju, Jeonbuk 54896 (Korea, Republic of); Kim, Hoseok [Department of Applied Plasma Engineering, Chonbuk National University, 567 Baekje-daero, Jeonju, Jeonbuk 54896 (Korea, Republic of)

    2016-11-15

    Highlights: • Optimum configuration of a transmutation reactor based on a low aspect ratio tokamak was found. • Inboard and outboard radial build are determined by plasma physics, engineering and neutronics constraints. • Radial build and equilibrium fuel cycle play a major role in determining the transmutation characteristics. - Abstract: We determine the optimal configuration of a transmutation reactor based on a low-aspect-ratio tokamak. For self-consistent determination of the radial build of the reactor components, we couple a tokamak systems analysis with a radiation transport calculation. The inboard radial build of the reactor components is obtained from plasma physics and engineering constraints, while outboard radial builds are mainly determined by constraints on neutron multiplication, the tritium-breeding ratio, and the power density. We show that the breeding blanket model has an effect on the radial build of a transmutation blanket. A burn cycle has to be determined to keep the fast neutron fluence plasma-facing material below its radiation damage limit. We show that the radial build of the transmutation reactor components and the equilibrium fuel cycle play a major role in determining the transmutation characteristics.

  14. Numerical studies of the formation and destruction of vortices in a motored four-stroke piston-cylinder configuration

    Science.gov (United States)

    Schock, H. J.; Sosoka, D. J.; Ramos, J. I.

    1983-01-01

    A finite-difference procedure which solves the conservation equations of mass, momentum, and energy is used to investigate the effects of the compression ratio, engine speed, bore-to-stroke ratio, and air intake flow angle on the turbulent flow field within an axisymmetric piston-cylinder configuration. It is shown that in a four-stroke piston-cylinder configuration, the intake stroke is characterized by the formation of a piston vortex. The piston vortex is stretched during the intake stroke, and the head vortex has an almost constant diameter. For a 0-deg air intake flow angle, both vortices disappear by the end of the compression stroke; for an air intake flow angle of 45 deg, the flow field within the cylinder shows three elongated vortices which persist into the compression stroke and then break up and merge. It is also shown that larger bore-to-stroke ratios give rise to lower turbulent levels than smaller bore-to-stroke ratios and that the turbulent intensity is almost independent of the rpm.

  15. Study on improvement of the lifetime of a field-reversed configuration by tangential neutron beam injection

    International Nuclear Information System (INIS)

    Takahashi, Toshiki; Kondoh, Yoshiomi; Hirano, Yoichi; Asai, Tomohiko; Takahashi, Tsutomu; Mizuguchi, Naoki; Tomita, Yukihiro

    2006-01-01

    The numerical analysis of neutron beam injection (NBI) is carried out to keep the stationary conditions of the field-reversed configuration (FRC) plasma. The ionization process of neutron beam was reproduced by the Monte Carlo method. A confinement of 15 keV beam ion was investigated using the sharp of stormer region obtained by the position and velocity at a moment of ionization. The relation between the external magnetic field B ex [T] and radius of machine r w [m] was shown by B ex = 0.1 r w -3/4 . The power imparted to plasma was estimated by beam ion orbital calculation. The confinement coefficient of beam ion was lost by re-charge-exchange reaction with deuterium; this fact was discovered at first. In order to keep the configuration of plasma under the conditions of 0.2 T of the external magnetic field, 0.4 m of radius, and 100 eV ion temperature, about 17 MW/m NBI power is needed. (S.Y.)

  16. Plasma surface interaction studies in Japan

    International Nuclear Information System (INIS)

    Hino, T.; Hirohata, Y.; Yamashina, T.

    1994-01-01

    In order to achieve a long burning time period in a fusion reactor, the interactions between the plasma facing materials and the fusion plasma have to be well controlled. Namely, the radiation loss due to impurities and deterioration of the energy confinement time due to fuel particle recyclings have to be suppressed, in addition to the requirement of heat removal based on a high heat flux component. Recently, in Japan, the plasma facing material/component has been very actively developed for ITER and Large Helical Device (LHD). In this review paper, we briefly introduce the following issues, (1) progress of plasma surface interactions in tokamaks and helical devices, (2) development of plasma facing materials, (3) divertor development, (4) boronization, (5) selective pumping of helium ash, (6) tritium retention, and (7) neutron damage of graphite plasma facing material. (author)

  17. Study of KN interaction in zero isospin

    International Nuclear Information System (INIS)

    Doria, R.M.

    1977-04-01

    The low-energy parameters for kaon-nucleon interaction in the isospin T = 0 state are computed. The differential cross section for K + - deuteron scattering with charge exchange is calculated using the multiple scattering expansion. The various kinematical and dynamical possibilities are discussed. Wave parameters for s, p1/2 and p3/2 are determined by fitting the obtained cross section with the experimental data at low and intermediate energies. (Author) [pt

  18. Flicker Interaction Studies and Flickermeter Improvement

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Rong

    2009-06-04

    types are made in the PQ lab of TUE since the human eye is sensitive to the light color. The measurement results are analyzed by FFT (Fast Fourier Transform) and the wavelength contributions to flicker of different lamp types are presented in this thesis. It provides important information on the light color variation of different lamp types under flicker conditions. Weighting factors of various lamp types are obtained by the corresponding wavelength contribution to the flicker weighted with the CIE photopic luminosity curve. These weighting factors indicate the human eye flicker response from the human eye spectrum sensitivity point of view. Then it is possible to develop a simplified flicker measurement method for different lamp types by adding an eye-brain flicker response model. A discussion about the simplified flicker measurement method and the eye-brain model is given in this thesis. Finally, the interaction between flicker and dimmers (the phase controlled dimmer and reverse phase controlled dimmer) is studied based on experimental work. The measurement results show that the phase controlled dimmer will increase the flicker problem. Solutions to avoid the flicker influence of dimmers are discussed in this thesis.

  19. Culture matters : a study on presence in an interactive movie

    NARCIS (Netherlands)

    Hu, J.; Bartneck, C.

    2008-01-01

    A cross cultural study was conducted to test the influences of different cultural backgrounds on the user's presence experience in interacting with a distributed interactive movie. The effects of embodied interaction on presence were also investigated because embodiment is often used to enrich the

  20. Deployable reflector configurations

    Science.gov (United States)

    Meinel, A. B.; Meinel, M. P.; Woolf, N. J.

    Both the theoretical reasons for considering a non-circular format for the Large Deployable Reflector, and a potentially realizable concept for such a device, are discussed. The optimum systems for diffraction limited telescopes with incoherent detection have either a single filled aperture, or two such apertures as an interferometer to synthesize a larger aperture. For a single aperture of limited area, a reflector in the form of a slot can be used to give increased angular resolution. It is shown how a 20 x 8 meter telescope can be configured to fit the Space Shuttle bay, and deployed with relatively simple operations. The relationship between the sunshield design and the inclination of the orbit is discussed. The possible use of the LDR as a basic module to permit the construction of supergiant space telescopes and interferometers both for IR/submm studies and for the entire ultraviolet through mm wave spectral region is discussed.

  1. Study and modeling of energy performance of a hybrid photovoltaic/thermal solar collector: Configuration suitable for an indirect solar dryer

    International Nuclear Information System (INIS)

    Slimani, Mohamed El Amine; Amirat, Madjid; Bahria, Sofiane; Kurucz, Ildikó; Aouli, M’heni; Sellami, Rabah

    2016-01-01

    Highlights: • The simulation results are in compliance with the experimental measurements indicated in the previous literature. • The accuracy of the numerical model is due to the presented energy analysis and also to the well-adopted correlations. • A comparative study between two solar photovoltaic/thermal air collectors was carried out. • The thermal efficiency of the analyzed hybrid collector increased by 30.85% compared to the basic configuration. • The air temperature supplied by a double-pass photovoltaic/thermal collector is very suitable for solar drying. - Abstract: In this paper, a configuration of photovoltaic-thermal hybrid solar collector embeddable in an indirect solar dryer system is studied. In the present structure of the solar photovoltaic/thermal air collector, the air goes through a double pass below and above the photovoltaic module. A system of electrical and thermal balance equations is developed and analyzed governing various electric and heat transfer parameters in the solar hybrid air collector. The numerical model planned for this study gives a good precision of results, which are close to the experimental ones (of previous literature), and makes it possible to have a good assessment of energy performance regarding the studied configuration (temperature, electric and thermal powers, electrical and thermal efficiencies, etc.). The numerical results show the energy effectiveness of this hybrid collector configuration and particularly its interesting use in an indirect solar dryer system that provides a more suitable air temperature for drying agricultural products. The values of the electrical, thermal and overall energy efficiencies reaches 10.5%, 70% and 90% respectively, with a mass flow rate of 0.0155 kg/s and weather data sample for the month of June in the Algiers site. The results presented in this study also reveal how important the effect of certain parameters and operating conditions on the performance of the hybrid

  2. Simulator configuration maintenance

    International Nuclear Information System (INIS)

    2006-01-01

    Requirements and recommendations of this section defines NPP personnel activity aimed to the provision of the simulator configuration compliance with the current configuration of the power-generating unit-prototype, standard and technical requirements and describe a monitoring procedure for a set of simulator software and hardware, training, organizational and technical documents

  3. PIV Logon Configuration Guidance

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Glen Alan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-03-04

    This document details the configurations and enhancements implemented to support the usage of federal Personal Identity Verification (PIV) Card for logon on unclassified networks. The guidance is a reference implementation of the configurations and enhancements deployed at the Los Alamos National Laboratory (LANL) by Network and Infrastructure Engineering – Core Services (NIE-CS).

  4. Theoretical study of the interparticle interaction of nanoparticles randomly dispersed on a substrate

    International Nuclear Information System (INIS)

    Horikoshi, S.; Kato, T.

    2015-01-01

    Metal nanoparticles exhibit the phenomenon of localized surface plasmon resonance (LSPR) due to the collective oscillation of their conduction electrons, which is induced by external electromagnetic radiation. The finite-differential time-domain (FDTD) method is widely used as an electromagnetic field analysis tool for nanoparticles. Although the influence of interparticle interactions is taken into consideration in the FDTD calculation for the plural particles configuration, the FDTD calculation of a random configuration is very difficult, particularly in the case of non-spherical particles. In this study, a theoretical calculation method incorporating interparticle interactions on a substrate with various particle shapes and sizes on a subwavelength scale is developed. The interparticle interaction is incorporated following FDTD calculation with an isolated single particle. This is explained systematically using a signal flow graph. Moreover, the mirror image effect of the substrate and the retardation effect are also taken into account in this method. The validity of this method is verified by calculations for simple arrangements of nanoparticles. In addition, it is confirmed that the method can improve the accuracy of predicted experimental results for Au nanoparticles prepared by the sputtering method, in terms of the plasmon peak wavelength. This method may enable the design of LSPR devices by controlling nanoparticle characteristics, such as the size, shape, and distribution density

  5. Risk-based configuration control

    International Nuclear Information System (INIS)

    Szikszai, T.

    1997-01-01

    The presentation discusses the following issues: The Configuration Control; The Risk-based Configuration Control (during power operation mode, and during shutdown mode). PSA requirements. Use of Risk-based Configuration Control System. Configuration Management (basic elements, benefits, information requirements)

  6. Interaction of 4p54dN+1 and 4p64dN-14f configurations and its influence on the photoexcitation and emission spectra in the isoelectronic and isonuclear sequences

    International Nuclear Information System (INIS)

    Kucas, S; Karazija, R; Jonauskas, V; Momkauskaite, A

    2009-01-01

    The strong interaction of 4p 5 4d N+1 + 4p 6 4d N-1 4f configurations and its influence on the photoexcitation and emission spectra corresponding to the excitations from the ground level of 4p 6 4d N have been considered. The results are presented for the isoelectronic sequences from the ionization degree q = 5 up to q = 29-37 as well as for the isonuclear sequences of Sn q+ and W q+ . It is shown that depending on the number of 4d electrons, the variation of spectra in the isoelectronic sequences corresponds to three different types. At N = 4 and N = 6-9, the strong concentration of lines takes place in the whole isoelectronic sequence, except for small ionization degrees. At N ≤ 3, the width of photoexcitation and emission spectra also obtains a relatively larger value at small ionization degrees, decreases with ionization degree rising, but tends to increase again at large ionization degrees. In the whole isoelectronic sequence, a very narrow group of a few intense lines is obtained for N = 5. The transitions from the excited levels mainly proceed to the lowest level of the ground configuration; it is the reason for the similarity of photoexcitation and emission spectra. The quenching of many lines and the concentration of line strengths in a few transitions indicate the existence of some wavefunction basis with strict selection rules for dipole transitions.

  7. Microfluidic Devices for Studying Biomolecular Interactions

    Science.gov (United States)

    Wilson, Wilbur W.; Garcia, Carlos d.; Henry, Charles S.

    2006-01-01

    Microfluidic devices for monitoring biomolecular interactions have been invented. These devices are basically highly miniaturized liquid-chromatography columns. They are intended to be prototypes of miniature analytical devices of the laboratory on a chip type that could be fabricated rapidly and inexpensively and that, because of their small sizes, would yield analytical results from very small amounts of expensive analytes (typically, proteins). Other advantages to be gained by this scaling down of liquid-chromatography columns may include increases in resolution and speed, decreases in the consumption of reagents, and the possibility of performing multiple simultaneous and highly integrated analyses by use of multiple devices of this type, each possibly containing multiple parallel analytical microchannels. The principle of operation is the same as that of a macroscopic liquid-chromatography column: The column is a channel packed with particles, upon which are immobilized molecules of the protein of interest (or one of the proteins of interest if there are more than one). Starting at a known time, a solution or suspension containing molecules of the protein or other substance of interest is pumped into the channel at its inlet. The liquid emerging from the outlet of the channel is monitored to detect the molecules of the dissolved or suspended substance(s). The time that it takes these molecules to flow from the inlet to the outlet is a measure of the degree of interaction between the immobilized and the dissolved or suspended molecules. Depending on the precise natures of the molecules, this measure can be used for diverse purposes: examples include screening for solution conditions that favor crystallization of proteins, screening for interactions between drugs and proteins, and determining the functions of biomolecules.

  8. Strong Interaction Studies with PANDA at FAIR

    Science.gov (United States)

    Schönning, Karin

    2016-10-01

    The Facility for Antiproton and Ion Research (FAIR) in Darmstadt, Germany, provides unique possibilities for a new generation of nuclear-, hadron- and atomic physics experiments. The future PANDA experiment at FAIR will offer a broad physics programme with emphasis on different aspects of hadron physics. Understanding the strong interaction in the perturbative regime remains one of the greatest challenges in contemporary physics and hadrons provide several important keys. In these proceedings, PANDA will be presented along with some high-lights of the planned physics programme.

  9. Strong Interaction Studies with PANDA at FAIR

    International Nuclear Information System (INIS)

    Schönning, Karin

    2016-01-01

    The Facility for Antiproton and Ion Research (FAIR) in Darmstadt, Germany, provides unique possibilities for a new generation of nuclear-, hadron- and atomic physics experiments. The future PANDA experiment at FAIR will offer a broad physics programme with emphasis on different aspects of hadron physics. Understanding the strong interaction in the perturbative regime remains one of the greatest challenges in contemporary physics and hadrons provide several important keys. In these proceedings, PANDA will be presented along with some high-lights of the planned physics programme

  10. Bundle duct interaction studies for fuel assemblies

    International Nuclear Information System (INIS)

    Hsia, H.T.S.; Kaplan, S.

    1981-06-01

    It is known that the wire-wrapped rods and duct in an LMFBR are undergoing a gradual structural distortion from the initially uniform geometry under the combined effects of thermal expansion and irradiation induced swelling and creep. These deformations have a significant effect on flow characteristics, thus causing changes in thermal behavior such as cladding temperature and temperature distribution within a bundle. The temperature distribution may further enhance or retard irradiation induced deformation of the bundle. This report summarizes the results of the continuing effort in investigating the bundle-duct interaction, focusing on the need for the large development plant

  11. Interaction Studies of Dilute Aqueous Oxalic Acid

    Directory of Open Access Journals (Sweden)

    Kiran Kandpal

    2007-01-01

    Full Text Available Molecular conductance λm, relative viscosity and density of oxalicacid at different concentration in dilute aqueous solution were measured at 293 K.The conductance data were used to calculate the value association constant.Viscosity and density data were used to calculate the A and B coefficient ofJone-Dole equation and apparent molar volume respectively. The viscosityresults were utilized for the applicability of Modified Jone-Dole equation andStaurdinger equations. Mono oxalate anion acts, as structure maker and thesolute-solvent interaction were present in the dilute aqueous oxalic acid.

  12. Reactor Configuration Development for ARIES-CS

    International Nuclear Information System (INIS)

    Ku LP

    2005-01-01

    New compact, quasi-axially symmetric stellarator configurations have been developed as part of the ARIES-CS reactor studies. These new configurations have good plasma confinement and transport properties, including low losses of α particles and good integrity of flux surfaces at high β. We summarize the recent progress by showcasing two attractive classes of configurations--configurations with judiciously chosen rotational transforms to avoid undesirable effects of low order resonances on the flux surface integrity and configurations with very small aspect ratios (∼2.5) that have excellent quasi-axisymmetry and low field ripples

  13. Studies on the Diels-Alder adduct from cyclopentadiene and p-benzoquinone: Biotransformation, enantiomeric excess and absolute configuration

    Directory of Open Access Journals (Sweden)

    Felipe Camargo Braga

    2012-06-01

    Full Text Available The use of microorganisms or isolated enzymes in synthetic routes has been extensively used by industry and academic research. A great advantage of biotransformation in a synthetic route is highly regio- and enatiosselective control, which can be achieved through microbial catalyzed reaction. Biotransformation is one of the most efficient methods in a production of high purity optical compounds and development of efficient routes for target molecules. Biotransformation by Mucor ramosissimus of enedione 1 gave the keto-alcohol (--2 with enantiomeric excess (ee>99,9% (determined by 1H NMR with [(+-Eu(hfc]3 and their epimer (--3. Determination of the absolute configuration of epimer (--3 was accomplished by controlled reaction and measuring of optical rotation (scheme 1. The fungus M. ramosissimus is a promising species to perform desymmetrization of diketones with high enantioselectivity.

  14. A one-and-a-quarter-dimensional transport code for field-reversed configuration studies: A user's guide for CFRX

    International Nuclear Information System (INIS)

    Hsiao, Ming-Yuan; Werley, K.A.; Ling, Kuok-Mee.

    1988-05-01

    A one-and-a-quarter-dimensional transport code, which includes radial as well as some two-dimensional effects for field-reversed configurations, is described. The set of transport equations is transformed to a set of new independent and dependent variables and is solved as a coupled initial-boundary value problem. The code simulation includes both the closed and open field regions. The axial effects incorporated include global axial force balance, axial losses in the open field region, and flux surface averaging over the closed field region. Input, output, and structure of the code are described in detail. A typical example of the code results is also given. 20 refs., 21 figs., 7 tabs

  15. Nitenpyram analogues with 1,4-dihydropyridine fixed cis-configuration:synthesis,insecticidal activities and molecular docking studies

    Directory of Open Access Journals (Sweden)

    XUE Sijia

    2013-08-01

    Full Text Available A novel series of Nitenpyram analogues(Ia-Ij with 1,4-dihydropyridine fixed cis-configuration were designed and synthesized.Preliminary bioassays showed that most of them exhibited good insecticidal activities against Aphis medicagini and Brown rice planthopper at 500 mg/L and 100 mg/L.The analogue Ij afforded the best activity in vitro,that had 100% mortality at 4 mg/L against Brown rice planthopper and Aphis medicagin.In addition,the molecular docking simulations revealed that the structural uniqueness of these analogues may lead to a unique molecular recognition and binding mode,and the results explained the SARs observed in vitro, which shed light on the novel insecticidal mechanism of these novel nitenpyam analogues.

  16. Intermolecular interaction studies of glyphosate with water

    Science.gov (United States)

    Manon, Priti; Juglan, K. C.; Kaur, Kirandeep; Sethi, Nidhi; Kaur, J. P.

    2017-07-01

    The density (ρ), viscosity (η) and ultrasonic velocity (U) of glyphosate with water have been measured on different ultrasonic frequency ranges from 1MHz, 2MHz, 3MHz & 5MHz by varying concentrations (0.05%, 0.10%, 0.15%, 0.20%, 0.25%, 0.30%, 0.35%, & 0.40%) at 30°C. The specific gravity bottle, Ostwald's viscometer and quartz crystal interferometer were used to determine density (ρ), viscosity (η) and ultrasonic velocity (U). These three factors contribute in evaluating the other parameters as acoustic impedance (Z), adiabatic compressibility (β), relaxation time (τ), intermolecular free length (Lf), free volume (Vf), ultrasonic attenuation (α/f2), Rao's constant (R), Wada's constant (W) and relative strength (R). Solute-solvent interaction is confirmed by ultrasonic velocity and viscosity values, which increases with increase in concentration indicates stronger association between solute and solvent molecules. With rise in ultrasonic frequency the interaction between the solute and solvent particles decreases. The linear variations in Rao's constant and Wada's constant suggest the absence of complex formation.

  17. Study of laser-induced damage on the exit surface of silica components in the nanosecond regime in a multiple wavelengths configuration

    International Nuclear Information System (INIS)

    Chambonneau, Maxime

    2014-01-01

    In this thesis, laser-induced damage phenomenon on the surface of fused silica components is investigated in the nanosecond regime. This phenomenon consists in an irreversible modification of the material. In the nanosecond regime, laser damage is tightly correlated to the presence of non-detectable precursor defects which are a consequence of the synthesis and the polishing of the components. In this thesis, we investigate laser damage in a multiple wavelengths configuration. In order to better understand this phenomenon in these conditions of irradiation, three studies are conducted. The first one focuses on damage initiation. The results obtained in the single wavelength configurations highlight a coupling in the multiple wavelengths one. A comparison between the experiments and a model developed during this thesis enables us to improve the knowledge of the fundamental processes involved during this damage phase. Then, we show that post mortem characterizations of damage morphology coupled to an accurate metrology allow us to understand both the nature and also the chronology of the physical mechanisms involved during damage formation. The proposed theoretical scenario is confirmed through various experiments. Finally, we study damage growth in both the single and the multiple wavelengths cases. Once again, this last configuration highlights a coupling between the wavelengths. We show the necessity to account for the spatial characteristics of the laser beams during a growth session. (author) [fr

  18. Thermal-hydraulic study of fixed bed nuclear reactor (FBNR), in FCC, BCC and pseudo-random configurations of the core through CFD method

    International Nuclear Information System (INIS)

    Luna, M.; Chavez, I.; Cajas, D.; Santos, R.

    2015-01-01

    The study of thermal-hydraulic performance of a fixed bed nuclear reactor (FBNR) core and the effect of the porosity was studied by the CFD method with 'SolidWorks' software. The representative sections of three different packed beds arrangements were analyzed: face-centered cubic (FCC), body-centered cubic (BCC), and a pseudo-random, with values of porosity of 0.28, 0.33 and 0.53 respectively. The minimum coolant flow required to avoid the phase change for each one of the configurations was determined. The results show that the heat transfer rate increases when the porosity value decreases, and consequently the minimum coolant flow in each configuration. The results of minimum coolant flow were: 728.51 kg/s for the FCC structure, 372.72 kg/s for the BCC, and 304.96 kg/s for the pseudo-random. Meanwhile, the heat transfer coefficients in each packed bed were 6480 W/m 2 *K, 3718 W/m 2 *K and 3042 W/m 2 *K respectively. Finally the pressure drop was calculated, and the results were 0.588 MPa for FCC configuration, 0.033 MPa for BCC and 0.017 MPa for the pseudo-random one. This means that with a higher porosity, the fluid can circulate easier because there are fewer obstacles to cross, so there are fewer energy losses. (authors)

  19. Supply chain configuration concepts, solutions, and applications

    CERN Document Server

    Chandra, Charu

    2016-01-01

    This book discusses the models and tools available for solving configuration problems, emphasizes the value of model integration to obtain comprehensive and robust configuration decisions, proposes solutions for supply chain configuration in the presence of stochastic and dynamic factors, and illustrates application of the techniques discussed in applied studies. It is divided into four parts, which are devoted to defining the supply chain configuration problem and identifying key issues, describing solutions to various problems identified, proposing technologies for enabling supply chain confirmations, and discussing applied supply chain configuration problems. Its distinguishing features are: an explicit focus on the configuration problem an in-depth coverage of configuration models an emphasis on model integration and application of information modeling techniques in decision-making New to this edition is Part II: Technologies, which introduces readers to various technologies being utilized for supply chai...

  20. Configuration space Faddeev calculations

    International Nuclear Information System (INIS)

    Payne, G.L.; Klink, W.H.; Ployzou, W.N.

    1991-01-01

    The detailed study of few-body systems provides one of the most precise tools for studying the dynamics of nuclei. Our research program consists of a careful theoretical study of the nuclear few-body systems. During the past year we have completed several aspects of this program. We have continued our program of using the trinucleon system to investigate the validity of various realistic nucleon-nucleon potentials. Also, the effects of meson-exchange currents in nuclear systems have been studied. Initial calculations using the configuration-space Faddeev equations for nucleon-deuteron scattering have been completed. With modifications to treat relativistic systems, few-body methods can be applied to phenomena that are sensitive to the structure of the individual hadrons. We have completed a review of Relativistic Hamiltonian Dynamics in Nuclear and Particle Physics for Advances in Nuclear Physics. Although it is called a review, it is a large document that contains a significant amount of new research

  1. Studying Wind Energy/Bird Interactions: A Guidance Document

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, R. [California Energy Commission (US); Morrison, M. [California State Univ., Sacramento, CA (US); Sinclair, K. [Dept. of Energy/National Renewable Energy Lab. (US); Strickland, D. [WEST, Inc. (US)

    1999-12-01

    This guidance document is a product of the Avian Subcommittee of the National Wind Coordinating Committee (NWCC). The NWCC was formed to better understand and promote responsible, credible, and comparable avian/wind energy interaction studies. Bird mortality is a concern and wind power is a potential clean and green source of electricity, making study of wind energy/bird interactions essential. This document provides an overview for regulators and stakeholders concerned with wind energy/bird interactions, as well as a more technical discussion of the basic concepts and tools for studying such interactions.

  2. Study in stationary state of the subcriticality of intermediate configurations of core in the reloading process of a BWR

    International Nuclear Information System (INIS)

    Hernandez, J.L.; Montes, J.L.; Perusquia, R.; Ortiz, J.J.

    2006-01-01

    In this work is carried out the simulation in three dimensions with the COREMASTER-PRESTO code, of the behavior of the reactor core in different stages of the change process of fuel assemblies. To carry out the simulation, this code requires of a database of nuclear parameters that includes those that can associate to the areas of an assemblies that they don't contain fuel and in its place there is moderator. These nuclear parameters are calculated with the AURORA-HELIOS-ZENITH-TABGEN system. One of the approaches that were carried out consisted on designing a 'water assemble', that is to say, an axial arrangement of 25 'water cells'. To obtain the appropriate 'water cell' its were carried out some selective test cases, since it presents in two cases the necessity to find an enough minimum value of fissile material for the correct execution of HELIOS, firstly, and later on COREMASTER-PRESTO. In the first case, the situation is solved when placing symmetrically 6 bars with natural uranium in the lateral areas of the cell; with that which the value of k inf of 0.1592 is obtained in the calculations with the HELIOS code in the cold condition to zero power (CZP), and 0% of vacuums. For the second case the cell includes symmetrically 28 bars with natural uranium, and the k inf value is 0.45290. These values are the maximum through the life of the 'cell.' As part of the activities that are developed during the fuel substitution, this the one of evaluating the subcriticality of the core each determined number of substitution movements. The obtained results when evaluating the k-effective in cold condition, in 5 different intermediate core configurations, as the loading process of the fuel advances are presented. To make the evaluation with CM-PRESTO in each configuration it was proceeded to complete the rest of the 444 assemblies with the one denominated 'water assemble'. In all the evaluated cases the subcriticality of the core was demonstrated in cold condition and with

  3. Design of experiment study of the parameters that affect performance of three flow plate configurations of a proton exchange membrane fuel cell

    International Nuclear Information System (INIS)

    Carton, J.G.; Olabi, A.G.

    2010-01-01

    Low temperature hydrogen fuel cells are electrochemical devices which offer a promising alternative to traditional power sources. Fuel cells produce electricity with a reaction of the fuel (hydrogen) and air. Fuel cells have the advantage of being clean; only producing water and heat as by products. The efficiency of a fuel cell varies depending on the type; SOFC with CHP for example, can have a system efficiency of up to 65%. What the Authors present here is a comparison between three different configurations of flow plates of a proton exchange membrane fuel cell, the manufacturer's serpentine flow plate and two new configurations; the maze flow plate and the parallel flow plate. A study of the input parameters affecting output responses of voltage, current, power and efficiency of a fuel cell is performed through experimentation. The results were taken from direct readings of the fuel cell and from polarisation curves produced. This information was then analysed through a design of experiment to investigate the effects of the changing parameters on different configurations of the fuel cell's flow plates. The results indicate that, in relation to current and voltage response of the polarisation curve and the corresponding graphs produced from the DOE, the serpentine flow plate design is a much more effective design than the maze or parallel flow plate design. It was noted that the parallel flow plate performed reasonably well at higher pressures but over all statically the serpentine flow plate performed better.

  4. A preliminary study on the optimal configuration and operating range of a “microgrid scale” air liquefaction plant for Liquid Air Energy Storage

    International Nuclear Information System (INIS)

    Borri, E.; Tafone, A.; Romagnoli, A.; Comodi, G.

    2017-01-01

    Highlights: • A liquefaction cycle for a microgrid scale Liquid Air Energy Storage is proposed. • Different liquefaction cycles are compared by means of parametric analysis. • The optimal configuration proposed is a Kapitza cycle with two stage compression. • The specific consumption of the optimal configuration is around 700 kW h/t. • Specific consumption reduces to 532 kW h/t if a pressurized phase separator is used. - Abstract: Liquid Air Energy Storage systems represent a sustainable solution to store energy. Although a lot of interest is dedicated to large scale systems (up to 300 tons per day), a small-scale Liquid Air Energy Storage can be used as energy storage as part of a microgrid and/or an energy distribution network. However, when scaling down the size of the system, the round trip efficiency decreases due to the low performance of the liquefaction process. In this paper a preliminary study on the optimal configuration for a microgrid scale liquefaction cycle (10 tons per 12 h) for a Liquid Air Energy Storage application is proposed in order to minimize the specific consumption. The Linde, Claude and Kapitza cycles are modelled and compared by means of a parametric analysis carried out with the software Aspen HYSYS. The results show that the two stages compression Kapitza cycle operating at 40 bar represents an optimal solution in terms of performance and cycle configuration resulting in a specific consumption of about 700 kW h/t. The analysis also shows that the implementation of a pressurized phase separator leads to a reduction of the specific consumption as high as 21% (≈550 kW h/t).

  5. Fe dimers: a theoretical study of the hyperfine interactions

    International Nuclear Information System (INIS)

    Guenzburger, D.J.R.; Saitovitch, E.M.B.

    1981-01-01

    The electronic structures of diatomic molecules Fe 2 and FeM, where M = Mn, Co, Ni and Cu, are investigated by molecular orbitals calculations using a discrete variational method and a local approximation for the exchange interaction. The one-electron wave functions obtained are used to calculate electric field gradients, electronic charge and spin densities at the Fe nucleus and spin-dipolar hyperfine fields, which are related to measured hyperfine parameters reported from experiments in solid inert-gas matrices. Molecular orbitals energy schemes and population analysis are presented. These and other aspects of the electronic structure of the FeM molecules are used in a qualitative interpretation of the hyperfine data; in some cases, are given suggestions for the ground-state configuration. (Author) [pt

  6. A configural dominant account of contextual cueing: Configural cues are stronger than colour cues.

    Science.gov (United States)

    Kunar, Melina A; John, Rebecca; Sweetman, Hollie

    2014-01-01

    Previous work has shown that reaction times to find a target in displays that have been repeated are faster than those for displays that have never been seen before. This learning effect, termed "contextual cueing" (CC), has been shown using contexts such as the configuration of the distractors in the display and the background colour. However, it is not clear how these two contexts interact to facilitate search. We investigated this here by comparing the strengths of these two cues when they appeared together. In Experiment 1, participants searched for a target that was cued by both colour and distractor configural cues, compared with when the target was only predicted by configural information. The results showed that the addition of a colour cue did not increase contextual cueing. In Experiment 2, participants searched for a target that was cued by both colour and distractor configuration compared with when the target was only cued by colour. The results showed that adding a predictive configural cue led to a stronger CC benefit. Experiments 3 and 4 tested the disruptive effects of removing either a learned colour cue or a learned configural cue and whether there was cue competition when colour and configural cues were presented together. Removing the configural cue was more disruptive to CC than removing colour, and configural learning was shown to overshadow the learning of colour cues. The data support a configural dominant account of CC, where configural cues act as the stronger cue in comparison to colour when they are presented together.

  7. Energy transfer in LH2 of Rhodospirillum Molischianum, studied by subpicosecond spectroscopy and configuration interaction excition calculations.

    NARCIS (Netherlands)

    Ihalainen, J.A.; Linnanto, J.; Myllyperkiö, P.; van Stokkum, I.H.M.; Ücker, B.; Scheer, H.; Korppi-Tommola, J.E.I.

    2001-01-01

    Two color transient absorption measurements were performed on a LH2 complex from Rhodospirillum molischianum by using several excitation wavelengths (790, 800, 810, and 830 nm) and probing in the spectral region from 790 to 870 nm at room temperature. The observed energy transfer time of ∼1.0 ps

  8. Energy transfer in LH2 of Rhodospirillum Molischianum, studied by subpicosecond spectroscopy and configuration interaction exciton calculations.

    NARCIS (Netherlands)

    Ihalainen, J.A.; Linnanto, J.; Myllyperkio, P.; van Stokkum, I.H.M.; Ucker, B.; Scheer, H.; Korppi-Tommola, J.E.I.

    2001-01-01

    Two color transient absorption measurements were performed on a LH2 complex from Rhodospirillum molischianum by using several excitation wavelengths (790, 800, 810, and 830 nm) and probing in the spectral region from 790 to 870 nm at room temperature. The observed energy transfer time of ∼1.0 ps

  9. Polychronicity: Review of the Literature and a New Configuration for the Study of This Hidden Dimension of Online Learning

    Science.gov (United States)

    Capdeferro, Neus; Romero, Margarida; Barberà, Elena

    2014-01-01

    Polychronicity is the natural tendency or preference for structuring time that has an influence on people's behaviors. Highly polychronic individuals are involved in everything, doing many things at once because they value human relationships and interactions over arbitrary schedules and appointments. In contrast, highly monochronic…

  10. The LHCb configuration database

    CERN Document Server

    Abadie, Lana; Gaspar, Clara; Jacobsson, Richard; Jost, Beat; Neufeld, Niko

    2005-01-01

    The Experiment Control System (ECS) will handle the monitoring, configuration and operation of all the LHCb experimental equipment. All parameters required to configure electronics equipment under the control of the ECS will reside in a configuration database. The database will contain two kinds of information: 1.\tConfiguration properties about devices such as hardware addresses, geographical location, and operational parameters associated with particular running modes (dynamic properties). 2.\tConnectivity between devices : this consists of describing the output and input connections of a device (static properties). The representation of these data using tables must be complete so that it can provide all the required information to the ECS and must cater for all the subsystems. The design should also guarantee a fast response time, even if a query results in a large volume of data being loaded from the database into the ECS. To fulfil these constraints, we apply the following methodology: Determine from the d...

  11. Drupal 8 configuration management

    CERN Document Server

    Borchert, Stefan

    2015-01-01

    Drupal 8 Configuration Management is intended for people who use Drupal 8 to build websites, whether you are a hobbyist using Drupal for the first time, a long-time Drupal site builder, or a professional web developer.

  12. Configuration by Modularisation

    DEFF Research Database (Denmark)

    Riitahuhta, Asko; Andreasen, Mogens Myrup

    1998-01-01

    Globally operating companies have realized that locally customized products and services are today the prerequisite for the success. The capability or the paradigm to act locally in global markets is called Mass Customization [Victor 1997]. The prerequisite for Mass Customization is Configuration...... Management and i Configuration Management the most important means is Modularisation.The goal of this paper is to show Configuration Management as a contribution to the Mass Customisation and Modularisation as a contribution to the industrialisation of the design area [Andreasen 1997]. A basic model...... for the creation of a structured product family is presented and examples are given. The concepts of a novel Dynamic Modularisation method, Metrics for Modularisation and Design for Configurability are presented....

  13. Configuration Management Automation (CMA) -

    Data.gov (United States)

    Department of Transportation — Configuration Management Automation (CMA) will provide an automated, integrated enterprise solution to support CM of FAA NAS and Non-NAS assets and investments. CMA...

  14. A Study on the Functional Elements of Configuration Management throughout the Life Cycle of Nuclear Power Plant

    International Nuclear Information System (INIS)

    Yeom, C. S.; Cho, Y. S.

    2013-01-01

    Configuration Management (CM) is a technical and management process for maintaining consistency and traceability of any performance, functional and physical attributes of SSCs (Structures, Systems, or Components) with its requirements, design, and operational information. SSCs are the elements which make up a 'facility.' A structure is an element that provides support or enclosure. A system is a collection of components assembled to perform a specific facility function(s). A component is an active or passive item of equipment such as a pump, valve, relay, or an element of a large array such as pipe segments, elbows or reducers. For applying CM to nuclear industry, it is necessary to investigate and define the functional elements comprising CM. The elements can be used in planning and executing CM. Appropriate application of CM elements enables a user to plan and implement a CM program for SSCs of NPP. Although each element is separated, its implementation should not be performed in isolation because the CM elements should be balanced, consistent, and tracked. The degree of CM elements' application varies over the life cycle of NPP. The degree of rigor and techniques used in implementing CM is commensurate with type of NPP and its application environment as defined by the CM program requirements. For the consideration, it is necessary to make a CM STANDARD, and HANDBOOK or GUIDELINE for enabling more effective planning and implementing CM in nuclear industry

  15. Numerical Study of the Formation, Ion Spin-up and Nonlinear Stability Properties of Field-reversed Configurations

    International Nuclear Information System (INIS)

    Belova, E.V.; Davidson, R.C.; Ji, H.; Yamada, M.; Cothran, C.D.; Brown, M.R.; Schaffer, M.J.

    2004-01-01

    Results of three-dimensional numerical simulations of field-reversed configurations (FRCs) are presented. Emphasis of this work is on the nonlinear evolution of magnetohydrodynamic (MHD) instabilities in kinetic FRCs and the new FRC formation method by the counter-helicity spheromak merging. Kinetic simulations show nonlinear saturation of the n = 1 tilt mode, where n is the toroidal mode number. The n = 2 and n = 3 rotational modes are observed to grow during the nonlinear phase of the tilt instability due to the ion spin-up in the toroidal direction. The ion toroidal spin-up is shown to be related to the resistive decay of the internal flux, and the resulting loss of particle confinement. Three-dimensional MHD simulations of counter-helicity spheromak merging and FRC formation show good agreement with results from the SSX-FRC experiment. Simulations show formation of an FRC in about 30 Alfven times for typical experimental parameters. The growth rate of the n = 1 tilt mode is shown to be significantly reduced compared to the MHD growth rate due to the large plasma viscosity and field-line-tying effects

  16. Electrochemically assisted mechanically controllable break junction studies on the stacking configurations of oligo(phenylene ethynylene)s molecular junctions

    International Nuclear Information System (INIS)

    Zheng, Jue-Ting; Yan, Run-Wen; Tian, Jing-Hua; Liu, Jun-Yang; Pei, Lin-Qi; Wu, De-Yin; Dai, Ke; Yang, Yang; Jin, Shan

    2016-01-01

    Highlights: • I-V characteristics of a series of oligo(phenylene ethynylene)s molecular junctions were measured. • Conductance values were found to be dependent on molecular length and substituent group. • The measured low conductance values were explained by theoretical calculations. • EC-MCBJ is feasible to fabricate and characterize molecular junctions. - Abstract: We demonstrate an electrochemically assisted mechanically controllable break junction (EC-MCBJ) approach for current-voltage characteristic (I-V curve) measurements of metal/molecule/metal junctions. A series of oligo(phenylene ethynylene)s compounds (OPEs), including those involving electron withdrawing substituent group and different backbone lengths, had been successfully designed, synthesized, and placed onto the fabricated nanogap to form molecular junctions. The observed evolution in the measured conductances of OPEs indicates that there is a dependence of conductance on molecular length and substituent group. Compared with those extracted from conductance histogram construction, the conductances of OPEs measured from I-V curves are considerably lower. Based on the transmission spectra of OPEs that calculated by density functional theory (DFT) combined with non-equilibrium Green’s function (NEGF) method, this difference was attributed to our distinct experimental operation, which may give rise to a stacking configuration of two OPE molecules.

  17. Spectral distributions of mixed configurations of identical nucleons in the seniority scheme II. Configuration-seniority scheme

    International Nuclear Information System (INIS)

    Quesne, C.; Spitz, S.

    1978-01-01

    Configuration-seniority spectral distributions as well as fixed seniority and fixed total seniority and parity distributions are studied in detail for mixed configurations of identitical nucleons. The decomposition of any (1+2) -body Hamiltonian into irreducible tensors with respect to the unitary and symplectic groups in each subshell is obtained. Group theoretical methods based on the Wigner-Eckart theorem for the higher unitary groups are used to get analytical expressions for the partial widths of configuration-seniority distributions. During this derivation, various isoscalar factors for the chain SU (2Ω) is contained inSp (2Ω) are determined. Numerical calculations of centroid energies, partial widths, and mixing parameters are performed in the Sn and Pb nuclei with a surface delta and a gaussian interactions. Average ordinary and total seniority breaking is studied. Total seniority space truncations in the ground state region are discussed in the Pb nuclei in connections with various approximation schemes

  18. Computer software configuration management

    International Nuclear Information System (INIS)

    Pelletier, G.

    1987-08-01

    This report reviews the basic elements of software configuration management (SCM) as defined by military and industry standards. Several software configuration management standards are evaluated given the requirements of the nuclear industry. A survey is included of available automated tools for supporting SCM activities. Some information is given on the experience of establishing and using SCM plans of other organizations that manage critical software. The report concludes with recommendations of practices that would be most appropriate for the nuclear power industry in Canada

  19. Determinants of Internet Use for Interactive Learning: An Exploratory Study

    Science.gov (United States)

    Castaño, Jonatan; Duart, Josep M.; Sancho-Vinuesa, Teresa

    2015-01-01

    The use of the Internet in higher education teaching can facilitate the interactive learning process and thus improve educational outcomes. The aim of the study presented here is to explore which variables are linked to higher intensity of Internet-based interactive educational practices. The study is based on data obtained from an online survey…

  20. An Activity Theoretical Approach to Social Interaction during Study Abroad

    Science.gov (United States)

    Shively, Rachel L.

    2016-01-01

    This case study examines how one study abroad student oriented to social interaction during a semester in Spain. Using an activity theoretical approach, the findings indicate that the student not only viewed social interaction with his Spanish host family and an expert-Spanish-speaking age peer as an opportunity for second language (L2) learning,…

  1. Supercritical fluid extraction: spectroscopic study of interactions comparison to solvent extraction

    International Nuclear Information System (INIS)

    Rustenholtz Farawila, A.

    2005-06-01

    Supercritical fluid carbon dioxide (SF-CO 2 ) was chosen to study Supercritical Fluid Extraction (SFE) of cesium and uranium. At first, crown ethers were considered as chelating agents for the SFE of cesium. The role of water and its interaction with crown ethers were especially studied using Fourier-Transform Infra-Red (FT-IR) spectroscopy in SF-CO 2 . A sandwich configuration between two crown ethers and a water molecule was observed in the SF-CO 2 phase for the first time. The equilibrium between the single and the bridge configurations was defined. The enthalpy of the hydrogen bond formation was also calculated. These results were then compared to the one in different mixtures of chloroform and carbon tetra-chloride using Nuclear Magnetic Resonance (NMR). To conclude this first part and in order to understand the whole picture of the recovery of cesium, I studied the role of water in the equilibrium between the cesium and the di-cyclo-hexano18-crown-6.In a second part, the supercritical fluid extraction of uranium was studied in SF-CO 2 . For this purpose, different complexes of Tributyl Phosphate (TBP), nitric acid and water were used as chelating and oxidizing agents. I first used FT-IR to study the TBP-water interaction in SF-CO 2 . These results were then compared to the one obtained with NMR in chloroform. NMR spectroscopy was also used to understand the TBP-nitric acid-water interaction first alone and then in chloroform. To conclude my research work, I succeeded to improve the efficiency of uranium extraction and stripping into water for a pilot-plant where enriched uranium is extracted from incinerated waste coming from nuclear fuel fabrication. TBP-nitric acid complexes were used in SF-CO 2 for the extraction of uranium from ash. (author)

  2. Supercritical fluid extraction: spectroscopic study of interactions comparison to solvent extraction

    Energy Technology Data Exchange (ETDEWEB)

    Rustenholtz Farawila, A

    2005-06-15

    Supercritical fluid carbon dioxide (SF-CO{sub 2}) was chosen to study Supercritical Fluid Extraction (SFE) of cesium and uranium. At first, crown ethers were considered as chelating agents for the SFE of cesium. The role of water and its interaction with crown ethers were especially studied using Fourier-Transform Infra-Red (FT-IR) spectroscopy in SF-CO{sub 2}. A sandwich configuration between two crown ethers and a water molecule was observed in the SF-CO{sub 2} phase for the first time. The equilibrium between the single and the bridge configurations was defined. The enthalpy of the hydrogen bond formation was also calculated. These results were then compared to the one in different mixtures of chloroform and carbon tetra-chloride using Nuclear Magnetic Resonance (NMR). To conclude this first part and in order to understand the whole picture of the recovery of cesium, I studied the role of water in the equilibrium between the cesium and the di-cyclo-hexano18-crown-6.In a second part, the supercritical fluid extraction of uranium was studied in SF-CO{sub 2}. For this purpose, different complexes of Tributyl Phosphate (TBP), nitric acid and water were used as chelating and oxidizing agents. I first used FT-IR to study the TBP-water interaction in SF-CO{sub 2}. These results were then compared to the one obtained with NMR in chloroform. NMR spectroscopy was also used to understand the TBP-nitric acid-water interaction first alone and then in chloroform. To conclude my research work, I succeeded to improve the efficiency of uranium extraction and stripping into water for a pilot-plant where enriched uranium is extracted from incinerated waste coming from nuclear fuel fabrication. TBP-nitric acid complexes were used in SF-CO{sub 2} for the extraction of uranium from ash. (author)

  3. A Sensitivity Study of the Impact of Installation Parameters and System Configuration on the Performance of Bifacial PV Arrays

    Energy Technology Data Exchange (ETDEWEB)

    Marion, William F [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Deline, Christopher A [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Asgharzadeh, Amir [University of Iowa; Hansen, Clifford [Sandia National Laboratories; Stein, Joshua S. [Sandia National Laboratories; Toor, Fatima [University of Iowa

    2018-04-19

    In this paper, we present the effect of installation parameters (tilt angle, height above ground, and albedo) on the bifacial gain and energy yield of three south-facing photovoltaic (PV) system configurations: a single module, a row of five modules, and five rows of five modules utilizing RADIANCE-based ray tracing model. We show that height and albedo have a direct impact on the performance of bifacial systems. However, the impact of the tilt angle is more complicated. Seasonal optimum tilt angles are dependent on parameters such as height, albedo, size of the system, weather conditions, and time of the year. For a single bifacial module installed in Albuquerque, NM, USA (35 degrees N) with a reasonable clearance (~1 m) from the ground, the seasonal optimum tilt angle is lowest (~5 degrees) for the summer solstice and highest (~65 degrees) for the winter solstice. For larger systems, seasonal optimum tilt angles are usually higher and can be up to 20 degrees greater than that for a single module system. Annual simulations also indicate that for larger fixed-tilt systems installed on a highly reflective ground (such as snow or a white roofing material with an albedo of ~81%), the optimum tilt angle is higher than the optimum angle of the smaller size systems. We also show that modules in larger scale systems generate lower energy due to horizon blocking and large shadowing area cast by the modules on the ground. For albedo of 21%, the center module in a large array generates up to 7% less energy than a single bifacial module. To validate our model, we utilize measured data from Sandia National Laboratories' fixed-tilt bifacial PV testbed and compare it with our simulations.

  4. Control Configuration Selection for Multivariable Descriptor Systems

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Stoustrup, Jakob

    2012-01-01

    Control configuration selection is the procedure of choosing the appropriate input and output pairs for the design of SISO (or block) controllers. This step is an important prerequisite for a successful industrial control strategy. In industrial practices it is often the case that the system, whi...... is that it can be used to propose a richer sparse or block diagonal controller structure. The interaction measure is used for control configuration selection of the linearized CSTR model with descriptor from....

  5. Weak interaction studies from nuclear beta decay

    International Nuclear Information System (INIS)

    Morita, M.

    1981-01-01

    The studies performed at the theoretical nuclear physics division of the Laboratory of Nuclear Studies, Osaka University, are reported. Electron spin density and internal conversion process, nuclear excitation by electron transition, beta decay, weak charged current, and beta-ray angular distributions in oriented nuclei have been studied. The relative intensity of internal conversion electrons for the case in which the radial wave functions of orbital electrons are different for electron spin up and down was calculated. The calculated value was in good agreement with the experimental one. The nuclear excitation following the transition of orbital electrons was studied. The calculated probability of the nuclear excitation of Os 189 was 1.4 x 10 - 7 in conformity with the experimental value 1.7 x 10 - 7 . The second class current and other problems on beta-decay have been extensively studied, and described elsewhere. Concerning weak charged current, the effects of all induced terms, the time component of main axial vector, all partial waves of leptons, Coulomb correction for the electrons in finite size nuclei, and radiative correction were studied. The beta-ray angular distribution for the 1 + -- 0 + transition in oriented B 12 and N 12 was investigated. In this connection, investigation on the weak magnetism to include all higher order corrections for the evaluation of the spectral shape factors was performed. Other works carried out by the author and his collaborators are also explained. (Kato, T.)

  6. The Broader Spectrum of Magnetic Configurations for Fusion

    Energy Technology Data Exchange (ETDEWEB)

    Prager, S C [Princeton Plasma Physics Laboratory, Princeton, NJ (United States); Ryutov, D D [Lawrence Livermore National Laboratory, Livermore, CA (United States)

    2012-09-15

    Over the decades, a large array of magnetic configurations has been studied, producing a huge amount of fusion plasma science. As configurations are developed, information and techniques learned through one configuration influence the development of other configurations. In this way, configurations evolve unexpectedly in response to new information. Configurations that were at a pause can become unstuck by new discoveries, and configurations that appeared promising for fusion energy can become unattractive as new limits are uncovered. The plasma science of fusion energy is sufficiently complex that, as we approach ever closer to practical fusion power, the need for potential contributions of broad research of multiple magnetic configurations remains strong. (author)

  7. X-ray M4,5 Resonant Raman Scattering from La metal with final 4p hole: Calculations with 4p-4d-4f configuration interaction in the final state and comparison with the experiment

    International Nuclear Information System (INIS)

    Taguchi, M.; Braicovich, L.; Tagliaferri, A.; Dallera, C.; Giarda, K.; Ghiringhelli, G.; Brookes, N.B.; Borgatti, F.

    2001-03-01

    We consider the X-Ray Resonant Raman Scattering (RRS) in La in the whole M 4,5 region ending with a state with a 4p hole, along the sequence 3d 10 4f 0 →3d 9 4f 1 →3d 10 4p 5 4f 1 . The final state configuration mixes with that with two 4d holes i.e. 3d 10 4d 8 4f n+2 having almost the same energy. Thus RRS must be described by introducing final state Configuration Interaction (CI) between states with one 4p hole and with two 4d holes. This approach allows detailed experimental data on La-metal to be interpreted on the basis of a purely ionic approach. It is shown that the inclusion of CI is crucial and has very clear effects. The calculations with the Kramers-Heisenberg formula describe all measured spectral features appearing in the strict Raman regime i.e. dispersing with the incident photon energy. In the experiment also a nondispersive component is present when the excitation energy is greater than about 2 eV above the M 5 peak. The shape and position of this component is well accounted for by a model based on all possible partitions of the excitation energy between localised and extended states. However, the intensity of the nondispersive component is greater in the measurements, suggesting a rearrangement in the intermediate excited state. The comparison of ionic calculations with the metal measurements is legitimate, as shown by the comparison between the measurements on La-metal and on LaF 3 with M 5 excitation, giving the same spectrum within the experimental accuracy. Moreover, the experiment shows that the final lifetime broadening is much greater in the final states corresponding to lower outgoing photon energies than in the states corresponding to higher outgoing photon energies. (author)

  8. Studying Complex Interactions in Real Time

    DEFF Research Database (Denmark)

    Mønster, Dan

    2017-01-01

    The study of human behavior must take into account the social context, and real-time, networked experiments with multiple participants is one increasingly popular way to achieve this. In this paper a framework based on Python and XMPP is presented that aims to make it easy to develop...

  9. Communication: The Study of Human Interaction.

    Science.gov (United States)

    Mortensen, C. David

    Designed to provide a comprehensive and broadly based introduction to the study of human communication, this book presents the concept of communication as interrelated constituent processes that operate at varying levels of complexity and acquire significance only in the context of larger intrapersonal, interpersonal, or socio-cultural systems of…

  10. Reference frame for Product Configuration

    DEFF Research Database (Denmark)

    Ladeby, Klaes Rohde; Oddsson, Gudmundur Valur

    2011-01-01

    a reference frame for configuration that permits 1) a more precise understanding of a configuration system, 2) a understanding of how the configuration system relate to other systems, and 3) a definition of the basic concepts in configuration. The total configuration system, together with the definition...

  11. Studies on phytoplankton-bacterial interactions

    Digital Repository Service at National Institute of Oceanography (India)

    DeCosta, P.M.

    community was most diverse during the pre- monsoon period. Heterotrophic dinoflagellates were abundant in the water column as well as sediment. A seasonal cycling between vegetative and resting cysts of autotrophic and heterotrophic dinoflagellates... governed by the environmental characteristics of the study area was observed. Temperature, salinity and Suspended Particulate Matter (SPM) were the main factors affecting dinoflagellate community structure in both the water column and sediment...

  12. Structural study of surfactant-dependent interaction with protein

    Energy Technology Data Exchange (ETDEWEB)

    Mehan, Sumit; Aswal, Vinod K., E-mail: vkaswal@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Kohlbrecher, Joachim [Laboratory for Neutron Scattering, Paul Scherrer Institut, CH-5232 PSI Villigen (Switzerland)

    2015-06-24

    Small-angle neutron scattering (SANS) has been used to study the complex structure of anionic BSA protein with three different (cationic DTAB, anionic SDS and non-ionic C12E10) surfactants. These systems form very different surfactant-dependent complexes. We show that the structure of protein-surfactant complex is initiated by the site-specific electrostatic interaction between the components, followed by the hydrophobic interaction at high surfactant concentrations. It is also found that hydrophobic interaction is preferred over the electrostatic interaction in deciding the resultant structure of protein-surfactant complexes.

  13. A study of the flow field surrounding interacting line fires

    Science.gov (United States)

    Trevor Maynard; Marko Princevac; David R. Weise

    2016-01-01

    The interaction of converging fires often leads to significant changes in fire behavior, including increased flame length, angle, and intensity. In this paper, the fluid mechanics of two adjacent line fires are studied both theoretically and experimentally. A simple potential flow model is used to explain the tilting of interacting flames towards each other, which...

  14. A theoretical study on interaction of proline with gold cluster

    Indian Academy of Sciences (India)

    with Au3 (Pakiari and Jamshidi 2007) and interaction of. ∗. Author for correspondence (harjinder.singh@iiit.ac.in) small gold clusters with xDNA base pairs (Sharma et al. 2009) have motivated us to carry out a theoretical study on interaction of proline with gold nanoparticles. Proline is unique among the natural amino acids ...

  15. A Usability Study of Interactive Web-Based Modules

    Science.gov (United States)

    Girard, Tulay; Pinar, Musa

    2011-01-01

    This research advances the understanding of the usability of marketing case study modules in the area of interactive web-based technologies through the assignment of seven interactive case modules in a Principles of Marketing course. The case modules were provided for marketing students by the publisher, McGraw Hill Irwin, of the…

  16. From Child-Robot Interaction to Child-Robot-Therapist Interaction: A Case Study in Autism

    Directory of Open Access Journals (Sweden)

    I. Giannopulu

    2012-01-01

    Full Text Available Troubles in social communication as well as deficits in the cognitive treatment of emotions are supposed to be a fundamental part of autism. We present a case study based on multimodal interaction between a mobile robot and a child with autism in spontaneous, free game play. This case study tells us that the robot mediates the interaction between the autistic child and therapist once the robot-child interaction has been established. In addition, the child uses the robot as a mediator to express positive emotion playing with the therapist. It is thought that the three-pronged interaction i.e., child-robot-therapist could better facilitate the transfer of social and emotional abilities to real life settings. Robot therapy has a high potential to improve the condition of brain activity in autistic children.

  17. Configuration Control Office

    CERN Multimedia

    Beltramello, O

    In order to enable Technical Coordination to manage the detector configuration and to be aware of all changes in this configuration, a baseline of the envelopes has been created in April 2001. Fifteen system and multi-system envelope drawings have been approved and baselined. An EDMS file is associated with each approved envelope, which provides a list of the current known unsolved conflicts related to the envelope and a list of remaining drawing inconsistencies to be corrected. The envelope status with the associated drawings and EDMS file can be found on the web at this adress: http://atlasinfo.cern.ch/Atlas/TCOORD/Activities/Installation/Configuration/ Any modification in the baseline has to be requested via the Engineering Change Requests. The procedure can be found under: http://atlasinfo.cern.ch/Atlas/TCOORD/Activities/TcOffice/Quality/ECR/ TC will review all the systems envelopes in the near future and manage conflict resolution with the collaboration of the systems.

  18. The LHCb configuration database

    CERN Document Server

    Abadie, L; Van Herwijnen, Eric; Jacobsson, R; Jost, B; Neufeld, N

    2005-01-01

    The aim of the LHCb configuration database is to store information about all the controllable devices of the detector. The experiment's control system (that uses PVSS ) will configure, start up and monitor the detector from the information in the configuration database. The database will contain devices with their properties, connectivity and hierarchy. The ability to store and rapidly retrieve huge amounts of data, and the navigability between devices are important requirements. We have collected use cases to ensure the completeness of the design. Using the entity relationship modelling technique we describe the use cases as classes with attributes and links. We designed the schema for the tables using relational diagrams. This methodology has been applied to the TFC (switches) and DAQ system. Other parts of the detector will follow later. The database has been implemented using Oracle to benefit from central CERN database support. The project also foresees the creation of tools to populate, maintain, and co...

  19. Strong interactions studies with medium energy probes

    International Nuclear Information System (INIS)

    Seth, K.K.

    1993-10-01

    This progress report refers to the period August 1992 to August 1993, which includes the first year of the three-year period December 1, 1992--November 30, 1995 of the existing research contract. As anticipated in the 1992--1995 proposal the major preoccupation during 1992--1993 was with Fermilab experiment E760. This experiment, whose primary objective is to make very high-resolution study of Charmonium Spectroscopy via proton-antiproton annihilations, has turned out to be a veritable gold-mine of exciting hadronic physics in other areas as well. These include the proton from factor in the time-life region, proton-antiproton forward scattering, QCD scaling laws, and light quark spectroscopy. A large fraction of the data from E760 have been analyzed during this year, and several papers have been published. In addition to the E760 experiment at Fermilab continued progress was made earlier nuclear physics-related experiments at LAMPF, MIT, and NIKHEF, and their results for publication. Topics include high- resolution electron scattering, quasi-free electron scattering and low-energy pion double charge exchange

  20. Water-clay interactions. Experimental study

    International Nuclear Information System (INIS)

    Gaucher, Eric

    1998-01-01

    Clay minerals contribute to the chemical composition of soil and sediment groundwaters via surface and dissolution/precipitation reactions. The understanding of those processes is still today fragmentary. In this context, our experimental purpose is to identify the contribution of each reaction in the chemical composition of water in a water/clay System. Kaolinite, illite, montmorillonite are the reference clays. After a fine mineralogical study, the exchange equilibria between K + and H + are characterised. Different exchange sites are identified and the exchange capacities and selectivity coefficients are quantified. Then, mixtures of the three clays are equilibrated with acidic and basic (I≤10 -2 M) solutions at 25 deg. C, 60 deg. C, 80 deg. C, during 320 days. The System evolution is observed by chemical analysis of the solutions and mineralogical analysis by TEM. We show that montmorillonite is unstable compared to the kaolinite/amorphous silica assemblage for solutions of pH<7. Aqueous silica is probably controlled by the kinetics of dissolution of the montmorillonite in moderate pH media. In more acidic solutions, amorphous silica precipitates. Al is under control of 'kaolinite' neo-formations. The use of the selectivity coefficients in a numerical simulation shows that K + concentration depends on exchange reactions. The pH has a more complicated evolution, which is not completely understood. This evolution depends on both exchange equilibria and organic acid occurrence. In this type of experiments, we have demonstrated that the equilibrium equations between smectite and kaolinite are inexact. The problem of the thermodynamic nature of clays remains and is not resolved by these solubility experiments. (author) [fr

  1. Oxygen configurations in silica

    International Nuclear Information System (INIS)

    Chelikowsky, James R.; Chadi, D. J.; Binggeli, N.

    2000-01-01

    We propose a transition state for oxygen in silica. This state is produced by the insertion of an oxygen molecule into the Si-O-Si bond, i.e., it consists of producing a Si-O-O-O-Si bond. This state allows molecular oxygen diffusion in silica without breaking the molecular O 2 bond and it is energetically more stable than a peroxy configuration. This configuration may allow for exchange of molecular oxygen with the oxygen in the silica framework. (c) 2000 The American Physical Society

  2. Experimental studies of oxidic molten corium-vessel steel interaction

    International Nuclear Information System (INIS)

    Bechta, S.V.; Khabensky, V.B.; Vitol, S.A.; Krushinov, E.V.; Lopukh, D.B.; Petrov, Yu.B.; Petchenkov, A.Yu.; Kulagin, I.V.; Granovsky, V.S.; Kovtunova, S.V.; Martinov, V.V.; Gusarov, V.V.

    2001-01-01

    The experimental results of molten corium-steel specimen interaction with molten corium on the 'Rasplav-2' test facility are presented. In the experiments, cooled vessel steel specimens positioned on the molten pool bottom and uncooled ones lowered into the molten pool were tested. Interaction processes were studied for different corium compositions, melt superheating and in alternative (inert and air) overlying atmosphere. Hypotheses were put forward explaining the observed phenomena and interaction mechanisms. The studies presented in the paper were aimed at the detection of different corium-steel interaction mechanisms. Therefore certain identified phenomena are more typical of the ex-vessel localization conditions than of the in-vessel corium retention. Primarily, this can be referred to the phenomena of low-temperature molten corium-vessel steel interaction in oxidizing atmosphere

  3. Experimental studies of oxidic molten corium-vessel steel interaction

    Energy Technology Data Exchange (ETDEWEB)

    Bechta, S.V. E-mail: niti-npc@sbor.net; Khabensky, V.B.; Vitol, S.A.; Krushinov, E.V.; Lopukh, D.B.; Petrov, Yu.B.; Petchenkov, A.Yu.; Kulagin, I.V.; Granovsky, V.S.; Kovtunova, S.V.; Martinov, V.V.; Gusarov, V.V

    2001-12-01

    The experimental results of molten corium-steel specimen interaction with molten corium on the 'Rasplav-2' test facility are presented. In the experiments, cooled vessel steel specimens positioned on the molten pool bottom and uncooled ones lowered into the molten pool were tested. Interaction processes were studied for different corium compositions, melt superheating and in alternative (inert and air) overlying atmosphere. Hypotheses were put forward explaining the observed phenomena and interaction mechanisms. The studies presented in the paper were aimed at the detection of different corium-steel interaction mechanisms. Therefore certain identified phenomena are more typical of the ex-vessel localization conditions than of the in-vessel corium retention. Primarily, this can be referred to the phenomena of low-temperature molten corium-vessel steel interaction in oxidizing atmosphere.

  4. Pharmacogenomic study using bio- and nanobioelectrochemistry: Drug-DNA interaction.

    Science.gov (United States)

    Hasanzadeh, Mohammad; Shadjou, Nasrin

    2016-04-01

    Small molecules that bind genomic DNA have proven that they can be effective anticancer, antibiotic and antiviral therapeutic agents that affect the well-being of millions of people worldwide. Drug-DNA interaction affects DNA replication and division; causes strand breaks, and mutations. Therefore, the investigation of drug-DNA interaction is needed to understand the mechanism of drug action as well as in designing DNA-targeted drugs. On the other hand, the interaction between DNA and drugs can cause chemical and conformational modifications and, thus, variation of the electrochemical properties of nucleobases. For this purpose, electrochemical methods/biosensors can be used toward detection of drug-DNA interactions. The present paper reviews the drug-DNA interactions, their types and applications of electrochemical techniques used to study interactions between DNA and drugs or small ligand molecules that are potentially of pharmaceutical interest. The results are used to determine drug binding sites and sequence preference, as well as conformational changes due to drug-DNA interactions. Also, the intention of this review is to give an overview of the present state of the drug-DNA interaction cognition. The applications of electrochemical techniques for investigation of drug-DNA interaction were reviewed and we have discussed the type of qualitative or quantitative information that can be obtained from the use of each technique. Copyright © 2015 Elsevier B.V. All rights reserved.

  5. Observational study of drug-drug interactions in oncological inpatients

    Directory of Open Access Journals (Sweden)

    María Sacramento Díaz-Carrasco

    2018-01-01

    Full Text Available Objective: To determine the prevalence of potential clinically relevant drug- drug interactions in adult oncological inpatients, as well as to describe the most frequent interactions. A standard database was used. Method: An observational, transversal, and descriptive study including patients admitted to the Oncology Service of a reference hospital. All prescriptions were collected twice a week during a month. They were analysed using Lexicomp® database, recording all interactions classified with a level of risk: C, D or X. Results: A total of 1 850 drug-drug interactions were detected in 218 treatments. The prevalence of treatments with at least one clinically relevant interaction was 95%, being 94.5% for those at level C and 26.1% for levels D and X. The drugs most commonly involved in the interactions detected were opioid analgesics, antipsychotics (butyrophenones, benzodiazepines, pyrazolones, glucocorticoids and heparins, whereas interactions with antineoplastics were minimal, highlighting those related to paclitaxel and between metamizole and various antineoplastics. Conclusions: The prevalence of clinically relevant drug-drug interactions rate was very high, highlighting the high risk percentage of them related to level of risk X. Due to the frequency of onset and potential severity, highlighted the concomitant use of central nervous system depressants drugs with risk of respiratory depression, the risk of onset of anticholinergic symptoms when combining morphine or haloperidol with butylscopolamine, ipratropium bromide or dexchlorpheniramine and the multiple interactions involving metamizole.

  6. Molecular dynamics simulation of equilibrium configurations of plasmas containing multi-species dusts

    International Nuclear Information System (INIS)

    Liu, Yanhong; Chew, Lock Yue

    2007-01-01

    Equilibrium configurations of dusty plasmas with grains of different sizes, which interact through a screened Coulomb force field and confined by a two-dimensional quadratic potential, are studied using molecular dynamics simulation. The system configuration depends on the sizes, masses and charges of the grain species as well as the screening strength of the background plasma. The consideration of the grain size has established a different equilibrium configuration relative to that of point grains. In the new configurations, grains of different species separate into different shells, with the grains of larger mass and charge located away from the system center, forming a shell that surrounds the grains of smaller mass and charge at the system center. This configuration occurs beyond a critical grain radius, and its structure and size are determined by the competing effects between the inter-grain electrostatic repulsive force, the screening effect of the plasma and the mass-dependent confinement force of the quadratic potential

  7. Configuration Studies of Personal Air Vehicles. Personal Air Vehicle and Flying Jeep Concepts: A Commentary on Promising Approaches or What Goes Around Comes Around (About Every Twenty Years)

    Science.gov (United States)

    Hall, David W.

    2001-01-01

    The NASA/Langley Personal Air Vehicle (PAV) Exploration (PAVE) and the DARPA (Defense Advanced Research Projects Agency) Dual Air/Road Transportation System (DARTS) projects were established to investigate the feasibility of creating vehicles which could replace, or at the very least augment, personal ground and air transportation schemes. This overall goal implies integrating several technology areas with practical everyday transportation requirements to design a class of vehicles which will achieve the following goals: (1) Vertical, Extremely Short, or Short Takeoff and Landing (VTOL, ESTOL, STOL) capability; (2) Operation at block speeds markedly faster than current combinations of land and air transportation, particularly in critical market areas; (3) Unit cost comparable to current luxury cars and small general aviation aircraft; (4) Excellent reliability; (5) Excellent safety; (6) Ability to integrate with existing land and air transportation systems. The conclusions of these configuration studies are summarized as follows: (1) Creation of the five assigned configurations prompted added explorations, some of which were dead-ends; (2) Some components could be common to all configurations such as avionics and dual-mode suspension schemes; (3) Single-Mode PAVs can be created by removing dual-mode-specific items; (4) Aviation history provided some intriguing starting points, as in what goes around comes around; (5) CTOL (Conventional Take-off and Landing) and STOL dual-mode PAVs look feasible with single-mode PAVs being simplifications of the dual-mode approach; (6) VTOL PAVs will require development; (7) More exotic collapsing mechanisms mechanisms need development; (8) As a teaching tool, PAVs are not yet a well-enough bounded design problem.

  8. International Space Station Configuration Analysis and Integration

    Science.gov (United States)

    Anchondo, Rebekah

    2016-01-01

    Ambitious engineering projects, such as NASA's International Space Station (ISS), require dependable modeling, analysis, visualization, and robotics to ensure that complex mission strategies are carried out cost effectively, sustainably, and safely. Learn how Booz Allen Hamilton's Modeling, Analysis, Visualization, and Robotics Integration Center (MAVRIC) team performs engineering analysis of the ISS Configuration based primarily on the use of 3D CAD models. To support mission planning and execution, the team tracks the configuration of ISS and maintains configuration requirements to ensure operational goals are met. The MAVRIC team performs multi-disciplinary integration and trade studies to ensure future configurations meet stakeholder needs.

  9. Experiment Simulation Configurations Used in DUNE CDR

    Energy Technology Data Exchange (ETDEWEB)

    Alion, T. [Univ. of South Carolina, Columbia, SC (United States); Black, J. J. [Univ. of Warwick, Coventry (United Kingdom); Bashyal, A. [Oregon State Univ., Corvallis, OR (United States); Bass, M. [Univ. of Oxford (United Kingdom); Bishai, M. [Brookhaven National Lab. (BNL), Upton, NY (United States); Cherdack, D. [Colorado State Univ., Fort Collins, CO (United States); Diwan, M. [Brookhaven National Lab. (BNL), Upton, NY (United States); Djurcic, Z. [Argonne National Lab. (ANL), Argonne, IL (United States); Evans, J. [Univ. of Manchester (United Kingdom); Fernandez-Martinez, E. [Madrid Autonama Univ. (Spain); Fields, L. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Fleming, B. [Yale Univ., New Haven, CT (United States); Gran, R. [Univ. of Minnesota, Duluth, MN (United States); Guenette, R. [Univ. of Oxford (United Kingdom); Hewes, J. [Univ. of Manchester (United Kingdom); Hogan, M. [Colorado State Univ., Fort Collins, CO (United States); Hylen, J. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Junk, T. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Kohn, S. [Univ. of California, Berkeley, CA (United States); LeBrun, P. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Lundberg, B. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Marchionni, A. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Morris, C. [Univ. of California, Berkeley, CA (United States); Papadimitriou, V. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Rameika, R. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Rucinski, R. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Soldner-Rembold, S. [Univ. of Manchester (United Kingdom); Sorel, M. [Spanish National Research Council (CSIC), Valencia (Spain). Univ. of Valencia (UV), Inst. de Fisica Corpuscular; Urheim, J. [Indiana Univ., Bloomington, IN (United States); Viren, B. [Brookhaven National Lab. (BNL), Upton, NY (United States); Whitehead, L. [Univ. of Houston, TX (United States); Wilson, R. [Colorado State Univ., Fort Collins, CO (United States); Worcester, E. [Brookhaven National Lab. (BNL), Upton, NY (United States); Zeller, G. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States)

    2016-06-30

    The LBNF/DUNE CDR describes the proposed physics program and experimental design at the conceptual design phase. Volume 2, entitled The Physics Program for DUNE at LBNF, outlines the scientific objectives and describes the physics studies that the DUNE collaboration will perform to address these objectives. The long-baseline physics sensitivity calculations presented in the DUNE CDR rely upon simulation of the neutrino beam line, simulation of neutrino interactions in the far detector, and a parameterized analysis of detector performance and systematic uncertainty. The purpose of this posting is to provide the results of these simulations to the community to facilitate phenomenological studies of long-baseline oscillation at LBNF/DUNE. Additionally, this posting includes GDML of the DUNE single-phase far detector for use in simulations. DUNE welcomes those interested in performing this work as members of the collaboration, but also recognizes the benefit of making these configurations readily available to the wider community.

  10. Control of divertor configuration in JT-60

    International Nuclear Information System (INIS)

    Yoshino, R.; Kukuchi, M.; Ninomiya, H.; Yoshida, H.; Tsuji, S.; Hosogane, N.; Seki, S.

    1985-01-01

    The control algorithm of JT-60 divertor configuration is presented. JT-60 has five types of poloidal magnetic field coil with each power supply in order to regulate the control objectives mentioned above. However, if one controls each objective by each coil current independently, there must inevitably occur large interaction between control objectives. Because the relation between control objectives and coil currents is complicated. This situation may be the same with a fusion reactor device. For making it possible to control each objective independently without causing large interaction, the authors adopt the noninteracting control algorithm. Hence, this report demonstrates the availability of this method to the control of JT-60 divertor configuration

  11. Comparison between four dissimilar solar panel configurations

    Science.gov (United States)

    Suleiman, K.; Ali, U. A.; Yusuf, Ibrahim; Koko, A. D.; Bala, S. I.

    2017-12-01

    Several studies on photovoltaic systems focused on how it operates and energy required in operating it. Little attention is paid on its configurations, modeling of mean time to system failure, availability, cost benefit and comparisons of parallel and series-parallel designs. In this research work, four system configurations were studied. Configuration I consists of two sub-components arranged in parallel with 24 V each, configuration II consists of four sub-components arranged logically in parallel with 12 V each, configuration III consists of four sub-components arranged in series-parallel with 8 V each, and configuration IV has six sub-components with 6 V each arranged in series-parallel. Comparative analysis was made using Chapman Kolmogorov's method. The derivation for explicit expression of mean time to system failure, steady state availability and cost benefit analysis were performed, based on the comparison. Ranking method was used to determine the optimal configuration of the systems. The results of analytical and numerical solutions of system availability and mean time to system failure were determined and it was found that configuration I is the optimal configuration.

  12. Configuration space Faddeev calculations

    International Nuclear Information System (INIS)

    Payne, G.L.; Klink, W.H.; Polyzou, W.N.

    1989-01-01

    The detailed study of few-body systems provides one of the most effective means for studying nuclear physics at subnucleon distance scales. For few-body systems the model equations can be solved numerically with errors less than the experimental uncertainties. We have used such systems to investigate the size of relativistic effects, the role of meson-exchange currents, and the importance of quark degrees of freedom in the nucleus. Complete calculations for momentum-dependent potentials have been performed, and the properties of the three-body bound state for these potentials have been studied. Few-body calculations of the electromagnetic form factors of the deuteron and pion have been carried out using a front-form formulation of relativistic quantum mechanics. The decomposition of the operators transforming convariantly under the Poincare group into kinematical and dynamical parts has been studies. New ways for constructing interactions between particles, as well as interactions which lead to the production of particles, have been constructed in the context of a relativistic quantum mechanics. To compute scattering amplitudes in a nonperturbative way, classes of operators have been generated out of which the phase operator may be constructed. Finally, we have worked out procedures for computing Clebsch-Gordan and Racah coefficients on a computer, as well as giving procedures for dealing with the multiplicity problem

  13. Fragment molecular orbital method for studying lanthanide interactions with proteins

    Energy Technology Data Exchange (ETDEWEB)

    Tsushima, Satoru [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Biophysics; Komeiji, Y. [National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan); Mochizuki, Y. [Rikkyo Univ., Tokyo (Japan)

    2017-06-01

    The binding affinity of the calcium-binding protein calmodulin towards Eu{sup 3+} was studied as a model for lanthanide protein interactions in the large family of ''EF-hand'' calcium-binding proteins.

  14. Simulation study of the beam-beam interaction at SPEAR

    International Nuclear Information System (INIS)

    Tennyson, J.

    1980-01-01

    A two dimensional simulation study of the beam-beam interaction at SPEAR indicates that quantum fluctuations affecting the horizontal betatron oscillation play a critical role in the vertical beam blowup

  15. Quantitative studies of antimicrobial peptide-lipid membrane interactions

    DEFF Research Database (Denmark)

    Kristensen, Kasper

    antimicrobial peptides interact with phospholipid membranes. Motivated by that fact, the scope of this thesis is to study these antimicrobial peptide-lipid membrane interactions. In particular, we attempt to study these interactions with a quantitative approach. For that purpose, we consider the three...... a significant problem for quantitative studies of antimicrobial peptide-lipid membrane interactions; namely that antimicrobial peptides adsorb to surfaces of glass and plastic. Specifically, we demonstrate that under standard experimental conditions, this effect is significant for mastoparan X, melittin...... lead to inaccurate conclusions, or even completely wrong conclusions, when interpreting the FCS data. We show that, if all of the pitfalls are avoided, then FCS is a technique with a large potential for quantitative studies of antimicrobial peptide-induced leakage of fluorescent markers from large...

  16. Flow cytometry approach for studying the interaction between ...

    African Journals Online (AJOL)

    Flow cytometry approach for studying the interaction between Bacillus mojavensis and Alternaria alternata. Asma Milet, Noreddine Kacem Chaouche, Laid Dehimat, Asma Ait Kaki, Mounira Kara Ali, Philippe Thonart ...

  17. Experimental and Numerical Studies of Atmosphere Water Interactions

    KAUST Repository

    Bou-Zeid, Elie

    2011-07-04

    Understanding and quantifying the interaction of the atmosphere with underlying water surfaces is of great importance for a wide range of scientific fields such as water resources management, climate studies of ocean-atmosphere exchange, and regional weat

  18. Game theory and experimental games the study of strategic interaction

    CERN Document Server

    Colman, Andrew M

    1982-01-01

    Game Theory and Experimental Games: The Study of Strategic Interaction is a critical survey of the essential ideas of game theory and the findings of empirical research on strategic interaction. Some experiments using lifelike simulations of familiar kinds of strategic interactions are presented, and applications of game theory to the study of voting, the theory of evolution, and moral philosophy are discussed.Comprised of 13 chapters, this volume begins with an informal definition of game theory and an outline of the types of social situations to which it applies. Games of skill, games of cha

  19. A Brief Study on the Ignition of the Non-Thermal Atmospheric Pressure Plasma Jet from a Double Dielectric Barrier Configured Plasma Pencil

    International Nuclear Information System (INIS)

    Begum, Asma; Laroussi, Mounir; Pervez, M. R.

    2013-01-01

    To understand the self sustained propagation of the plasma jet/bullet in air under atmospheric pressure, the ignition of the plasma jet/bullet, the plasma jet/bullet ignition point in the plasma pencil, the formation time and the formation criteria from a dielectric barrier configured plasma pencil were investigated in this study. The results were confirmed by comparing these results with the plasma jet ignition process in the plasma pencil without a dielectric barrier. Electrical, optical, and imaging techniques were used to study the formation of the plasma jet from the ignition of discharge in a double dielectric barrier configured plasma pencil. The investigation results show that the plasma jet forms at the outlet of the plasma pencil as a donut shaped discharge front because of the electric field line along the outlet's surface. It is shown that the required time for the formation of the plasma jet changes with the input voltage of the discharge. The input power calculation for the gap discharge and for the whole system shows that 56% of the average input power is used by the first gap discharge. The estimated electron density inside the gap discharge is in the order of 10 11 cm −3 . If helium is used as a feeding gas, a minimum 1.48×10 −8 C charge is required per pulse in the gap discharge to generate a plasma jet

  20. Stirling Engine Configuration Selection

    Directory of Open Access Journals (Sweden)

    Jose Egas

    2018-03-01

    Full Text Available Unlike internal combustion engines, Stirling engines can be designed to work with many drive mechanisms based on the three primary configurations, alpha, beta and gamma. Hundreds of different combinations of configuration and mechanical drives have been proposed. Few succeed beyond prototypes. A reason for poor success is the use of inappropriate configuration and drive mechanisms, which leads to low power to weight ratio and reduced economic viability. The large number of options, the lack of an objective comparison method, and the absence of a selection criteria force designers to make random choices. In this article, the pressure—volume diagrams and compression ratios of machines of equal dimensions, using the main (alpha, beta and gamma crank based configurations as well as rhombic drive and Ross yoke mechanisms, are obtained. The existence of a direct relation between the optimum compression ratio and the temperature ratio is derived from the ideal Stirling cycle, and the usability of an empirical low temperature difference compression ratio equation for high temperature difference applications is tested using experimental data. It is shown that each machine has a different compression ratio, making it more or less suitable for a specific application, depending on the temperature difference reachable.