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Sample records for all-electron full potential

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

    NASA Astrophysics Data System (ADS)

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

    2014-09-01

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

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

    PubMed

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

    2014-09-10

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  3. Full-resolution autostereoscopic display using an all-electronic tracking/steering system

    NASA Astrophysics Data System (ADS)

    Gaudreau, Jean-Etienne

    2012-03-01

    PolarScreens is developing a new 3D display technology capable of displaying full HD resolution in each eye without the need for glasses. The technology combines a regular backlight, a 120Hz 3D LCD panel, a vertical Patterned active shutter panel and a head tracking system. The technology relies on a 12-sub-pixel wide alternated pattern encoded in the stereo image to follow the head movement. Alternatively for a passive 3D display, the barrier is made of vertical strip Polarizer Film. This can be applied to any full resolution polarized display like iZ3D, Perceiva, or active retarder 3D display. The end result is a full resolution autostereoscopic display with complete head movement freedom. There are no mechanical moving part (like lenticular) or extra active components to steer the correct L/R image to the user's eyes. The new display has the capacity of displaying 2D/3D information on a pixel per pixel base so there is no need for full screen or windowed 2D/3D switchable apparatus.

  4. Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program.

    PubMed

    Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Storchi, Loriano

    2014-09-09

    A full distributed-memory implementation of the Dirac-Kohn-Sham (DKS) module of the program BERTHA (Belpassi et al., Phys. Chem. Chem. Phys. 2011, 13, 12368-12394) is presented, where the self-consistent field (SCF) procedure is replicated on all the parallel processes, each process working on subsets of the global matrices. The key feature of the implementation is an efficient procedure for switching between two matrix distribution schemes, one (integral-driven) optimal for the parallel computation of the matrix elements and another (block-cyclic) optimal for the parallel linear algebra operations. This approach, making both CPU-time and memory scalable with the number of processors used, virtually overcomes at once both time and memory barriers associated with DKS calculations. Performance, portability, and numerical stability of the code are illustrated on the basis of test calculations on three gold clusters of increasing size, an organometallic compound, and a perovskite model. The calculations are performed on a Beowulf and a BlueGene/Q system.

  5. All-electron and pseudo-potential studies of structural and electronic properties of Si chains and nanowires

    NASA Astrophysics Data System (ADS)

    Li, Jun; Williamson, Andrew

    2005-03-01

    Recent experimentsootnotetextY. Wu, et.al., Nature 430, 61 (2004); and references therein invoke Si nanowires as promising materials for nanoscale electronic and optical devices. We carried out electronic structure calculations of silicon chains and nanowires, by using both the full-potential linearized augmented plane wave (FLAPW) methodootnotetextE.Wimmer, H.Krakauer, M.Weinert, AJ Freeman, PRB 24, 864 (1981) and the pseudopotential plane wave method. We studied two sets of H-terminated one nanometer silicon wires, one oriented along (001) and the other along(111); both show direct band gaps, with the (111) oriented wires showing a smaller gap (˜2.1 eV) than (001) (˜2.5 eV). This trend differs from that reported in the literature ootnotetextF. Buda, et.al., PRL 69, 1272 (1992); A. M. Saitta, et.al., PRB 53, 1446 (1996), but it is the same in both our all-electron and well converged pseudopotential calculations. We also found that structural relaxations induce different effects on the band structure of differently oriented wires; the band gap change is nearly 0.2 eV between the ideal and relaxed models for (001) while it is negligible for (111) wires.

  6. Stress formulation in the all-electron full-potential linearized augmented plane wave method

    NASA Astrophysics Data System (ADS)

    Nagasako, Naoyuki; Oguchi, Tamio

    2012-02-01

    Stress formulation in the linearlized augmented plane wave (LAPW) method has been proposed in 2002 [1] as an extension of the force formulation in the LAPW method [2]. However, pressure calculations only for Al and Si were reported in Ref.[1] and even now stress calculations have not yet been fully established in the LAPW method. In order to make it possible to efficiently relax lattice shape and atomic positions simultaneously and to precisely evaluate the elastic constants in the LAPW method, we reformulate stress formula in the LAPW method with the Soler-Williams representation [3]. Validity of the formulation is tested by comparing the pressure obtained as the trace of stress tensor with that estimated from total energies for a wide variety of material systems. Results show that pressure is estimated within the accuracy of less than 0.1 GPa. Calculations of the shear elastic constant show that the shear components of the stress tensor are also precisely computed with the present formulation [4].[4pt] [1] T. Thonhauser et al., Solid State Commun. 124, 275 (2002).[0pt] [2] R. Yu et al., Phys. Rev. B 43, 6411 (1991).[0pt] [3] J. M. Soler and A. R. Williams, Phys. Rev. B 40, 1560 (1989).[0pt] [4] N. Nagasako and T. Oguchi, J. Phys. Soc. Jpn. 80, 024701 (2011).

  7. A divide and conquer real-space approach for all-electron molecular electrostatic potentials and interaction energies

    NASA Astrophysics Data System (ADS)

    Losilla, S. A.; Sundholm, D.

    2012-06-01

    A computational scheme to perform accurate numerical calculations of electrostatic potentials and interaction energies for molecular systems has been developed and implemented. Molecular electron and energy densities are divided into overlapping atom-centered atomic contributions and a three-dimensional molecular remainder. The steep nuclear cusps are included in the atom-centered functions making the three-dimensional remainder smooth enough to be accurately represented with a tractable amount of grid points. The one-dimensional radial functions of the atom-centered contributions as well as the three-dimensional remainder are expanded using finite element functions. The electrostatic potential is calculated by integrating the Coulomb potential for each separate density contribution, using our tensorial finite element method for the three-dimensional remainder. We also provide algorithms to compute accurate electron-electron and electron-nuclear interactions numerically using the proposed partitioning. The methods have been tested on all-electron densities of 18 reasonable large molecules containing elements up to Zn. The accuracy of the calculated Coulomb interaction energies is in the range of 10-3 to 10-6 Eh when using an equidistant grid with a step length of 0.05 a0.

  8. Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods.

    PubMed

    Mitin, Alexander V; van Wüllen, Christoph

    2006-02-14

    A two-component quasirelativistic Hamiltonian based on spin-dependent effective core potentials is used to calculate ionization energies and electron affinities of the heavy halogen atom bromine through the superheavy element 117 (eka-astatine) as well as spectroscopic constants of the homonuclear dimers of these atoms. We describe a two-component Hartree-Fock and density-functional program that treats spin-orbit coupling self-consistently within the orbital optimization procedure. A comparison with results from high-order Douglas-Kroll calculations--for the superheavy systems also with zeroth-order regular approximation and four-component Dirac results--demonstrates the validity of the pseudopotential approximation. The density-functional (but not the Hartree-Fock) results show very satisfactory agreement with theoretical coupled cluster as well as experimental data where available, such that the theoretical results can serve as an estimate for the hitherto unknown properties of astatine, element 117, and their dimers.

  9. Electron localization function in full-potential representation for crystalline materials.

    PubMed

    Ormeci, A; Rosner, H; Wagner, F R; Kohout, M; Grin, Yu

    2006-01-26

    The electron localization function (ELF) is implemented in the first-principles, all-electron, full-potential local orbital method. This full-potential implementation increases the accuracy with which the ELF can be computed for crystalline materials. Some representative results obtained are presented and compared with the results of other methods. Although for crystal structures with directed bonding only minor differences are found, in simple elemental metals, there are differences in the valence region, which give rise to different ELF topologies.

  10. Linear optical properties of solids within the full-potential linearized augmented planewave method

    NASA Astrophysics Data System (ADS)

    Ambrosch-Draxl, Claudia; Sofo, Jorge O.

    2006-07-01

    We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided. The momentum matrix elements are evaluated in detail for the LAPW basis, and the interband as well as the intra-band contributions to the dielectric tensor are given. As an example the formalism is applied to Aluminum. The program is available as a module within the WIEN2k code.

  11. On Approximate Factorization Schemes for Solving the Full Potential Equation

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.

    1997-01-01

    An approximate factorization scheme based on the AF2 algorithm is presented for solving the three-dimensional full potential equation for the transonic flow about isolated wings. Two spatial discretization variations are presented, one using a hybrid first-order/second-order-accurate scheme and the second using a fully second-order-accurate scheme. The present algorithm utilizes a C-H grid topology to map the flow field about the wing. One version of the AF2 iteration scheme is used on the upper wing surface and another slightly modified version is used on the lower surface. These two algorithm variations are then connected at the wing leading edge using a local iteration technique. The resulting scheme has improved linear stability characteristics and improved time-like damping characteristics relative to previous implementations of the AF2 algorithm. The presentation is highlighted with a grid refinement study and a number of numerical results.

  12. Syngeneic AAV pseudo-vectors potentiates full vector transduction

    Technology Transfer Automated Retrieval System (TEKTRAN)

    An excessive amount of empty capsids are generated during regular AAV vector production process. These pseudo-vectors often remain in final vectors used for animal studies or clinical trials. The potential effects of these pseudo-vectors on AAV transduction have been a major concern. In the current ...

  13. Near-edge structures from first principles all-electron Bethe-Salpeter equation calculations.

    PubMed

    Olovsson, W; Tanaka, I; Puschnig, P; Ambrosch-Draxl, C

    2009-03-11

    We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function for the electron-hole pair, the Bethe-Salpeter equation (BSE), within the all-electron full-potential linearized augmented plane wave method (FPLAPW). The excited states are calculated for the Li K-edge in the insulating solids LiF, Li(2)O and Li(2)S, and absorption spectra are compared with independent particle results using the random phase approximation (RPA), as well as supercell calculations using the core-hole approximation within density functional theory (DFT). The binding energies of strongly bound excitations are determined in the materials, and core-exciton wavefunctions are demonstrated for LiF.

  14. Label-free all-electronic biosensing in microfluidic systems

    NASA Astrophysics Data System (ADS)

    Stanton, Michael A.

    Label-free, all-electronic detection techniques offer great promise for advancements in medical and biological analysis. Electrical sensing can be used to measure both interfacial and bulk impedance changes in conducting solutions. Electronic sensors produced using standard microfabrication processes are easily integrated into microfluidic systems. Combined with the sensitivity of radiofrequency electrical measurements, this approach offers significant advantages over competing biological sensing methods. Scalable fabrication methods also provide a means of bypassing the prohibitive costs and infrastructure associated with current technologies. We describe the design, development and use of a radiofrequency reflectometer integrated into a microfluidic system towards the specific detection of biologically relevant materials. We developed a detection protocol based on impedimetric changes caused by the binding of antibody/antigen pairs to the sensing region. Here we report the surface chemistry that forms the necessary capture mechanism. Gold-thiol binding was utilized to create an ordered alkane monolayer on the sensor surface. Exposed functional groups target the N-terminus, affixing a protein to the monolayer. The general applicability of this method lends itself to a wide variety of proteins. To demonstrate specificity, commercially available mouse anti- Streptococcus Pneumoniae monoclonal antibody was used to target the full-length recombinant pneumococcal surface protein A, type 2 strain D39 expressed by Streptococcus Pneumoniae. We demonstrate the RF response of the sensor to both the presence of the surface decoration and bound SPn cells in a 1x phosphate buffered saline solution. The combined microfluidic sensor represents a powerful platform for the analysis and detection of cells and biomolecules.

  15. Rapid Bacterial Detection via an All-Electronic CMOS Biosensor

    PubMed Central

    Nikkhoo, Nasim; Cumby, Nichole; Gulak, P. Glenn; Maxwell, Karen L.

    2016-01-01

    The timely and accurate diagnosis of infectious diseases is one of the greatest challenges currently facing modern medicine. The development of innovative techniques for the rapid and accurate identification of bacterial pathogens in point-of-care facilities using low-cost, portable instruments is essential. We have developed a novel all-electronic biosensor that is able to identify bacteria in less than ten minutes. This technology exploits bacteriocins, protein toxins naturally produced by bacteria, as the selective biological detection element. The bacteriocins are integrated with an array of potassium-selective sensors in Complementary Metal Oxide Semiconductor technology to provide an inexpensive bacterial biosensor. An electronic platform connects the CMOS sensor to a computer for processing and real-time visualization. We have used this technology to successfully identify both Gram-positive and Gram-negative bacteria commonly found in human infections. PMID:27618185

  16. Numerical computation of transonic flow governed by the full-potential equation

    NASA Technical Reports Server (NTRS)

    Holst, T. L.

    1983-01-01

    Numerical solution techniques for solving transonic flow fields governed by the full potential equation are discussed. In a general sense relaxation schemes suitable for the numerical solution of elliptic partial differential equations are presented and discussed with emphasis on transonic flow applications. The presentation can be divided into two general categories: An introductory treatment of the basic concepts associated with the numerical solution of elliptic partial differential equations and a more advanced treatment of current procedures used to solve the full potential equation for transonic flow fields. The introductory material is presented for completeness and includes a brief introduction (Chapter 1), governing equations (Chapter 2), classical relaxation schemes (Chapter 3), and early concepts regarding transonic full potential equation algorithms (Chapter 4).

  17. West Virginia Full-Scale Solar Energy Team Growing the Mountain State Energy Economy by Reaching our Full Solar Potential

    SciTech Connect

    Inc., Geostellar,

    2012-02-15

    The WV Team will design and demonstrate a complete set of systems and processes for automating the identification of residential and light commercial solar opportunities, evaluating project finance options, securing permits and arranging for interconnections to the utility grid. These operations will be supported by the predictive qualification and feasibility of residential and light commercial solar energy opportunities in WV based on the current solar LCOE and potential state-wide policy initiatives. Through the WV Department of Commerce and its Division of Energy, the WV Team will coordinate with all 55 county development authorities in West Virginia, as well as a number of local and municipal authorities responsible for zoning and building code ordinances to support and implement a statewide, integrated set of regulations and administrative services. Additionally the WV Team will work with the State administration and legislature to develop incentives that will promote the financing of residential and light commercial solar projects.

  18. How to Help Children with Learning Differences Reach Their Full Potential

    ERIC Educational Resources Information Center

    Lavoie, Theresa

    2008-01-01

    This article is the third part of a 10-part series that explores Attention Deficit Hyperactivity Disorder (ADHD). It offers and discusses tips on how to help children with learning differences reach their full potential. These include: (1) start with good nutrition; (2) be sure your child is exercising; (3) make sure your child is getting enough…

  19. Numerical solution of the full potential equation using a chimera grid approach

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.

    1995-01-01

    A numerical scheme utilizing a chimera zonal grid approach for solving the full potential equation in two spatial dimensions is described. Within each grid zone a fully-implicit approximate factorization scheme is used to advance the solution one interaction. This is followed by the explicit advance of all common zonal grid boundaries using a bilinear interpolation of the velocity potential. The presentation is highlighted with numerical results simulating the flow about a two-dimensional, nonlifting, circular cylinder. For this problem, the flow domain is divided into two parts: an inner portion covered by a polar grid and an outer portion covered by a Cartesian grid. Both incompressible and compressible (transonic) flow solutions are included. Comparisons made with an analytic solution as well as single grid results indicate that the chimera zonal grid approach is a viable technique for solving the full potential equation.

  20. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides.

    PubMed

    Aravena, Daniel; Neese, Frank; Pantazis, Dimitrios A

    2016-03-08

    Improved versions of the segmented all-electron relativistically contracted (SARC) basis sets for the lanthanides are presented. The second-generation SARC2 basis sets maintain efficient construction of their predecessors and their individual adaptation to the DKH2 and ZORA Hamiltonians, but feature exponents optimized with a completely new orbital shape fitting procedure and a slightly expanded f space that results in sizable improvement in CASSCF energies and in significantly more accurate prediction of spin-orbit coupling parameters. Additionally, an extended set of polarization/correlation functions is constructed that is appropriate for multireference correlated calculations and new auxiliary basis sets for use in resolution-of-identity (density-fitting) approximations in combination with both DFT and wave function based treatments. Thus, the SARC2 basis sets extend the applicability of the first-generation DFT-oriented basis sets to routine all-electron wave function-based treatments of lanthanide complexes. The new basis sets are benchmarked with respect to excitation energies, radial distribution functions, optimized geometries, orbital eigenvalues, ionization potentials, and spin-orbit coupling parameters of lanthanide systems and are shown to be suitable for the description of magnetic and spectroscopic properties using both DFT and multireference wave function-based methods.

  1. Full potential methods for analysis/design of complex aerospace configurations

    NASA Technical Reports Server (NTRS)

    Shankar, Vijaya; Szema, Kuo-Yen; Bonner, Ellwood

    1986-01-01

    The steady form of the full potential equation, in conservative form, is employed to analyze and design a wide variety of complex aerodynamic shapes. The nonlinear method is based on the theory of characteristic signal propagation coupled with novel flux biasing concepts and body-fitted mapping procedures. The resulting codes are vectorized for the CRAY XMP and the VPS-32 supercomputers. Use of the full potential nonlinear theory is demonstrated for a single-point supersonic wing design and a multipoint design for transonic maneuver/supersonic cruise/maneuver conditions. Achievement of high aerodynamic efficiency through numerical design is verified by wind tunnel tests. Other studies reported include analyses of a canard/wing/nacelle fighter geometry.

  2. A full-potential approach to the relativistic single-site Green’s function

    NASA Astrophysics Data System (ADS)

    Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm

    2016-09-01

    One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this paper we demonstrate a new formalism to calculate the relativistic full-potential single-site Green’s function. We implement this method to calculate the single-site density of states and electron charge densities. The code is rigorously tested and with the help of Krein’s theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated.

  3. A full-potential approach to the relativistic single-site Green's function

    SciTech Connect

    Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, George Malcolm

    2016-07-07

    One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated.

  4. A conservative implicit finite difference algorithm for the unsteady transonic full potential equation

    NASA Technical Reports Server (NTRS)

    Steger, J. L.; Caradonna, F. X.

    1980-01-01

    An implicit finite difference procedure is developed to solve the unsteady full potential equation in conservation law form. Computational efficiency is maintained by use of approximate factorization techniques. The numerical algorithm is first order in time and second order in space. A circulation model and difference equations are developed for lifting airfoils in unsteady flow; however, thin airfoil body boundary conditions have been used with stretching functions to simplify the development of the numerical algorithm.

  5. Application of a Chimera Full Potential Algorithm for Solving Aerodynamic Problems

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.; Kwak, Dochan (Technical Monitor)

    1997-01-01

    A numerical scheme utilizing a chimera zonal grid approach for solving the three dimensional full potential equation is described. Special emphasis is placed on describing the spatial differencing algorithm around the chimera interface. Results from two spatial discretization variations are presented; one using a hybrid first-order/second-order-accurate scheme and the second using a fully second-order-accurate scheme. The presentation is highlighted with a number of transonic wing flow field computations.

  6. Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.

    PubMed

    Eisfeld, Wolfgang; Vieuxmaire, Olivier; Viel, Alexandra

    2014-06-14

    A scheme to produce accurate full-dimensional coupled diabatic potential energy surfaces including dissociative regions and suitable for dynamical calculations is proposed. The scheme is successfully applied to model the two-sheeted surface of the (2)E″ state of the NO3 radical. An accurate potential energy surface for the NO₃⁻ anion ground state is developed as well. Both surfaces are based on high-level ab initio calculations. The model consists of a diabatic potential matrix, which is expanded to higher order in terms of symmetry polynomials of symmetry coordinates. The choice of coordinates is key for the accuracy of the obtained potential energy surfaces and is discussed in detail. A second central aspect is the generation of reference data to fit the expansion coefficients of the model for which a stochastic approach is proposed. A third ingredient is a new and simple scheme to handle problematic regions of the potential energy surfaces, resulting from the massive undersampling by the reference data unavoidable for high-dimensional problems. The final analytical diabatic surfaces are used to compute the lowest vibrational levels of NO₃⁻ and the photo-electron detachment spectrum of NO₃⁻ leading to the neutral radical in the (2)E″ state by full dimensional multi-surface wave-packet propagation for NO3 performed using the Multi-Configuration Time Dependent Hartree method. The achieved agreement of the simulations with available experimental data demonstrates the power of the proposed scheme and the high quality of the obtained potential energy surfaces.

  7. Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians

    NASA Astrophysics Data System (ADS)

    Stanke, Monika; Palikot, Ewa; KÈ©dziera, Dariusz; Adamowicz, Ludwik

    2016-12-01

    An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H2 molecule. It is also applied in calculations for LiH and H3+ molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH-, H3+, HeH2, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems.

  8. A full potential inverse method based on a density linearization scheme for wing design

    NASA Technical Reports Server (NTRS)

    Shankar, V.

    1982-01-01

    A mixed analysis inverse procedure based on the full potential equation in conservation form was developed to recontour a given base wing to produce density linearization scheme in applying the pressure boundary condition in terms of the velocity potential. The FL030 finite volume analysis code was modified to include the inverse option. The new surface shape information, associated with the modified pressure boundary condition, is calculated at a constant span station based on a mass flux integration. The inverse method is shown to recover the original shape when the analysis pressure is not altered. Inverse calculations for weakening of a strong shock system and for a laminar flow control (LFC) pressure distribution are presented. Two methods for a trailing edge closure model are proposed for further study.

  9. Full potential solution of transonic quasi-3-D flow through a cascade using artificial compressability

    NASA Technical Reports Server (NTRS)

    Farrell, C.; Adamczyk, J.

    1981-01-01

    The three-dimensional flow in a turbomachinery blade row was approximated by correcting for streamtube convergence and radius change in the throughflow direction. The method is a fully conservative solution of the full potential equation incorporating the finite volume technique on body fitted periodic mesh, with an artificial density imposed in the transonic region to insure stability and the capture of shock waves. Comparison of results for several supercritical blades shows good agreement with their hodograph solutions. Other calculations for these profiles as well as standard NACA blade sections indicate that this is a useful scheme analyzing both the design and off-design performance of turbomachinery blading.

  10. Electronic and magnetic properties of Cr doped graphene; Full potential approach

    SciTech Connect

    Thakur, Jyoti Kashyap, Manish K.; Saini, Hardev S.

    2015-08-28

    The electronic and magnetic properties of pristine and Cr doped graphene have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method based on Density Functional Theory (DFT). The exchange and correlation (XC) effects were taken into account by generalized gradient approximation (GGA). The calculated results show that Cr doping introduces appropriate magnetic moment on graphene. The p-d interaction between 3d states of Cr atom and p-states of C atom are responsible for half metallicity in graphene. The calculated Half-metallic behavior of Cr-doped graphene makes it an ideal candidate for spintronic applications.

  11. Conservative implicit schemes for the full potential equation applied to transonic flows

    NASA Technical Reports Server (NTRS)

    Holst, T. L.; Ballhaus, W. F.

    1978-01-01

    Implicit approximate factorization techniques (AF) were investigated for the solution of matrix equations resulting from finite difference approximations to the full potential equation in conservation form. For transonic flows, an artificial viscosity, required to maintain stability in supersonic regions, was introduced by an upwind bias of the density. Two implicit AF procedures are presented and their convergence performance is compared with that of the standard transonic solution procedure, successive line overrelaxation (SLOR). Subcritical and supercritical test cases are considered. The results indicate that the AF schemes are substantially faster than SLOR.

  12. A full-potential approach to the relativistic single-site Green's function

    DOE PAGES

    Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

    2016-07-07

    One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less

  13. Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method

    NASA Astrophysics Data System (ADS)

    Kurz, Ph.; Förster, F.; Nordström, L.; Bihlmayer, G.; Blügel, S.

    2004-01-01

    The massively parallelized full-potential linearized augmented plane-wave bulk and film program FLEUR for first-principles calculations in the context of density functional theory was adapted to allow calculations of materials with complex magnetic structures—i.e., with noncollinear spin arrangements and incommensurate spin spirals. The method developed makes no shape approximation to the charge density and works with the continuous vector magnetization density in the interstitial and vacuum region and a collinear magnetization density in the spheres. We give an account of the implementation. Important technical aspects, such as the formulation of a constrained local moment method in a full-potential method that works with a vector magnetization density to deal with specific preselected nonstationary-state spin configurations, the inclusion of the generalized gradient approximation in a noncollinear framework, and the spin-relaxation method are discussed. The significance and validity of different approximations are investigated. We present examples to the various strategies to explore the magnetic ground state, metastable states, and magnetic phase diagrams by relaxation of spin arrangements or by performing calculations for constraint spin configurations to invest the functional dependence of the total energy and magnetic moment with respect to external parameters.

  14. Isolation and full characterisation of a potentially allergenic lipid transfer protein (LTP) in almond.

    PubMed

    Buhler, Sofie; Tedeschi, Tullia; Faccini, Andrea; Garino, Cristiano; Arlorio, Marco; Dossena, Arnaldo; Sforza, Stefano

    2015-01-01

    Non-specific lipid transfer proteins (nsLTP) were shown to be among the most significant allergens, in particular in several fruits belonging to the Rosaceae family. The molecular features of LTPs, such as the presence of eight cysteine residues forming four disulfide bridges, confer a compact structure, decreasing the probability of degradation due to cooking or digestion, thereby increasing the chance of systemic absorption and severe allergic reactions. Few studies on LTP-induced allergies regarding almond (Prunus dulcis L) are available in the literature. In the present work, we describe for the first time the extraction and purification of an almond LTP, achieving its full characterisation by using liquid chromatography and exact mass spectrometry; the full sequence was identified by means of LC-ESI-Orbitrap-MS applying a bottom-up approach. The characterised protein consists of 92 amino acids and has a calculated exact MW of 9579.0. The presence of four disulfide bridges was confirmed after reduction, as shown by a mass increment of 8 Da. Finally, its potential allergenicity was confirmed via an in silico approach. The results presented here demonstrate the enormous potential of advanced MS techniques for obtaining high-quality structural and functional data of allergenic proteins in a short time.

  15. Parallel Newton-Krylov-Schwarz algorithms for the transonic full potential equation

    NASA Technical Reports Server (NTRS)

    Cai, Xiao-Chuan; Gropp, William D.; Keyes, David E.; Melvin, Robin G.; Young, David P.

    1996-01-01

    We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The overall algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, is robust and, economical for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report their effect on numerical convergence rate, overall execution time, and parallel efficiency on a distributed-memory parallel computer.

  16. Numerical calculation of steady inviscid full potential compressible flow about wind turbine blades

    NASA Technical Reports Server (NTRS)

    Dulikravich, D. S.

    1980-01-01

    The air flow through a propeller-type wind turbine rotor is characterized by three-dimensional rotating cascade effects about the inner portions of the rotor blades and compressibility effects about the tip regions of the blades. In the case of large rotor diameter and/or increased rotor angular speed, the existence of small supersonic zones terminated by weak shocks is possible. An exact nonlinear mathematical model (called a steady Full Potential Equation - FPE) that accounts for the above phenomena has been rederived. An artificially time dependent version of FPE was iteratively solved by a finite volume technique involving an artificial viscosity and a three-level consecutive mesh refinement. The exact boundary conditions were applied by generating a boundary conforming periodic computation mesh.

  17. Fast, Conservative Algorithm for Solving the Transonic Full-Potential Equation

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.

    1980-01-01

    A fast, fully implicit approximate factorization algorithm designed to solve the conservative, transonic, full-potential equation in either two or three dimensions is described. The algorithm uses an upwind bias of the density coefficient for stability in supersonic regions. This provides an effective upwind difference of the streamwise terms for any orientation of the velocity vector (i.e., rotated differencing), thereby greatly enhancing the reliability of the present algorithm. A numerical transformation is used to establish an arbitrary body-fitted, finite-difference mesh. Computed results for both airfoils and simplified wings demonstrate substantial improvement in convergence speed for the new algorithm relative to standard successive-line over-relaxation algorithms.

  18. Electronic and magnetic properties of Mo doped graphene; full potential approach

    SciTech Connect

    Thakur, Jyoti Kashyap, Manish K.; Singh, Mukhtiyar; Saini, Hardev S.

    2015-05-15

    The electronic and magnetic properties of Pristine and Mo doped Graphene have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method based on Density Functional Theory (DFT). The exchange and correlation (XC) effects were taken into account by generalized gradient approximation (GGA). The calculated results show that Mo doping creates magnetism in Graphene by shifting the energy levels at E{sub F} and opens up a channel for Graphene to be used in real nanoscale device applications. The unpaired d-electrons of Mo atom are responsible for induced magnetism in Graphene. Magnetic ordering created in Graphene in this way makes it suitable for recording media, magnetic sensors, magnetic inks and spintronic devices.

  19. Newton-Krylov-Schwarz algorithms for the 2D full potential equation

    SciTech Connect

    Cai, Xiao-Chuan; Gropp, W.D.; Keyes, D.E.

    1996-12-31

    We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The main algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, can be made robust for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report favorable choices for numerical convergence rate and overall execution time on a distributed-memory parallel computer.

  20. Full potential solution of a transonic quasi-3-D flow through a cascade using artificial compressibility

    NASA Technical Reports Server (NTRS)

    Farrell, C.; Adamczyk, J.

    1981-01-01

    A reliable method is presented for calculating the flowfield about a cascade of arbitrary 2-D airfoils. The method approximates the three-dimensional flow in a turbomachinery blade row by correcting for streamtube convergence and radius change in the throughflow direction. The method is a fully conservative solution of the full potential equation incorporating the finite volume technique on a body-fitted periodic mesh, with an artificial density imposed in the transonic region to ensure stability and the capture of shock waves. Comparison of results for several supercritical blades shows good agreement with their hodograph solutions. Other calculations for these profiles as well as standard NACA blade sections indicate that this is a useful scheme for analyzing both the design and off-design performance of turbomachinery blading.

  1. Source Parameters from Full Moment Tensor Inversions of Potentially Induced Earthquakes in Western Canada

    NASA Astrophysics Data System (ADS)

    Wang, R.; Gu, Y. J.; Schultz, R.; Kim, A.; Chen, Y.

    2015-12-01

    During the past four years, the number of earthquakes with magnitudes greater than three has substantially increased in the southern section of Western Canada Sedimentary Basin (WCSB). While some of these events are likely associated with tectonic forces, especially along the foothills of the Canadian Rockies, a significant fraction occurred in previously quiescent regions and has been linked to waste water disposal or hydraulic fracturing. A proper assessment of the origin and source properties of these 'induced earthquakes' requires careful analyses and modeling of regional broadband data, which steadily improved during the past 8 years due to recent establishments of regional broadband seismic networks such as CRANE, RAVEN and TD. Several earthquakes, especially those close to fracking activities (e.g. Fox creek town, Alberta) are analyzed. Our preliminary full moment tensor inversion results show maximum horizontal compressional orientations (P-axis) along the northeast-southwest orientation, which agree with the regional stress directions from borehole breakout data and the P-axis of historical events. The decomposition of those moment tensors shows evidence of strike-slip mechanism with near vertical fault plane solutions, which are comparable to the focal mechanisms of injection induced earthquakes in Oklahoma. Minimal isotropic components have been observed, while a modest percentage of compensated-linear-vector-dipole (CLVD) components, which have been linked to fluid migraition, may be required to match the waveforms. To further evaluate the non-double-couple components, we compare the outcomes of full, deviatoric and pure double couple (DC) inversions using multiple frequency ranges and phases. Improved location and depth information from a novel grid search greatly assists the identification and classification of earthquakes in potential connection with fluid injection or extraction. Overall, a systematic comparison of the source attributes of

  2. Melting line of the Lennard-Jones system, infinite size, and full potential.

    PubMed

    Mastny, Ethan A; de Pablo, Juan J

    2007-09-14

    Literature estimates of the melting curve of the Lennard-Jones system vary by as much as 10%. The origin of such discrepancies remains unclear. We present precise values for the Lennard-Jones melting temperature, and we examine possible sources of systematic errors in the prediction of melting points, including finite-size and interaction-cutoff effects. A hypothetical thermodynamic integration path is used to find the relative free energies of the solid and liquid phases, for various system sizes, at constant cutoff radius. The solid-liquid relative free energy and melting temperature scale linearly as the inverse of the number of particles, and it is shown that finite-size effects can account for deviations in the melting temperature (from the infinite-size limit) of up to 5%. An extended-ensemble density-of-states method is used to determine free energy changes for each phase as a continuous function of the cutoff radius. The resulting melting temperature predictions exhibit an oscillatory behavior as the cutoff radius is increased. Deviations in the melting temperature (from the full potential limit) arising from a finite cutoff radius are shown to be of comparable magnitude as those resulting from finite-size effects. This method is used to identify melting temperatures at five different pressures, for the infinite-size and full potential Lennard-Jones system. We use our simulation results as references to connect the Lennard-Jones solid equation of state of van der Hoef with the Lennard-Jones fluid equation of state of Johnson. Once the references are applied the two equations of state are used to identify a melting curve. An empirical equation that fits this melting curve is provided. We also report a reduced triple point temperature T(tr)=0.694.

  3. Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster

    NASA Astrophysics Data System (ADS)

    Barragán, Patricia; Prosmiti, Rita; Wang, Yimin; Bowman, Joel M.

    2012-06-01

    Full-dimensional ab initio potential energy surface is constructed for the H_7^+ cluster. The surface is a fit to roughly 160 000 interaction energies obtained with second-order MöllerPlesset perturbation theory and the cc-pVQZ basis set, using the invariant polynomial method [B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009), 10.1080/01442350903234923]. We employ permutationally invariant basis functions in Morse-type variables for all the internuclear distances to incorporate permutational symmetry with respect to interchange of H atoms into the representation of the surface. We describe how different configurations are selected in order to create the database of the interaction energies for the linear least squares fitting procedure. The root-mean-square error of the fit is 170 cm-1 for the entire data set. The surface dissociates correctly to the H_5^+ + H2 fragments. A detailed analysis of its topology, as well as comparison with additional ab initio calculations, including harmonic frequencies, verify the quality and accuracy of the parameterized potential. This is the first attempt to present an analytical representation of the 15-dimensional surface of the H_7^+ cluster for carrying out dynamics studies.

  4. Are phantoms useful for predicting the potential of dose reduction in full-field digital mammography?

    NASA Astrophysics Data System (ADS)

    Gennaro, Gisella; Katz, Luc; Souchay, Henri; Alberelli, Claudio; di Maggio, Cosimo

    2005-04-01

    A phantom study was performed in full-field digital mammography to investigate the opportunity and the magnitude of a possible dose reduction that would leave the image quality above the accepted thresholds associated with some classical phantoms. This preliminary work is intended to lay the groundwork for a future clinical study on the impact of dose reduction on clinical results. Three different mammography phantoms (ACR RMI 156, CIRS 11A and CDMAM 3.4) were imaged by a full-field digital mammography unit (GE Senographe 2000D) at different dose levels. Images were rated by three observers with softcopy reading and scoring methods specific to each phantom. Different types of data analysis were applied to the ACR (American College of Radiology) and the other two phantoms, respectively. With reference to the minimum acceptance score in screen/film accreditation programmes, the ACR phantom showed that about 45% dose reduction could be applied, while keeping the phantom scores above that threshold. A relative comparison was done for CIRS and CDMAM, for which no threshold is defined. CIRS scoring remained close to the reference level down to 40% dose reduction, the inter- and intra-observer variability being the main source of uncertainty. Contrast-detail curves provided by CDMAM overlapped down to 50% dose reduction, at least for object contrast values ranging between 30% and 3%. This multi-phantom study shows the potential of further reducing the dose in full-field digital mammography beyond the current values. A common dose reduction factor around 50% seems acceptable for all phantoms. However, caution is required before extrapolating the results for clinical use, given the limitations of these widely used phantoms, mainly related to their limited dynamic range and uniform background.

  5. QSONIC- FULL POTENTIAL TRANSONIC, QUASI-THREE DIMENSIONAL FLOW THROUGH A ROTATING TURBOMACHINERY BLADE ROW

    NASA Technical Reports Server (NTRS)

    Farrell, C. A.

    1994-01-01

    A computer program, QSONIC, has been developed for calculating the full potential, transonic quasi-three-dimensional flow through a rotating turbomachinery blade row. The need for lighter, more efficient turbomachinery components has led to the consideration of machines with fewer stages, each with blades capable of higher speeds and higher loading. As speeds increase, the numerical problems inherent in the transonic regime have to be resolved. These problems include the calculation of imbedded shock discontinuities and the dual nature of the governing equations, which are elliptic in the subcritical flow regions but become hyperbolic for supersonic zones. QSONIC provides the flow analyst with a fast and reliable means of obtaining the transonic potential flow distribution on a blade-to-blade stream surface of a stationary or rotating turbomachine blade row. QSONIC combines several promising transonic analysis techniques. The full potential equation in conservative form is discretized at each point on a body-fitted period mesh. A mass balance is calculated through the finite volume surrounding each point. Each local volume is corrected in the third dimension for any change in stream-tube thickness along the stream tube. The nonlinear equations for all volumes are of mixed type (elliptic or hyperbolic) depending on the local Mach number. The final result is a block-tridiagonal matrix formulation involving potential corrections at each grid point as the unknowns. The residual of each system of equations is solved along each grid line. At points where the Mach number exceeds unity, the density at the forward (sweeping) edge of the volume is replaced by an artificial density. This method calculates the flow field about a cascade of arbitrary two-dimensional airfoils. Three-dimensional flow is approximated in a turbomachinery blade row by correcting for stream-tube convergence and radius change in the through flow direction. Several significant assumptions were made in

  6. Full potential calculation of electronics and thermoelectric properties of doped Mg{sub 2}Si

    SciTech Connect

    Poopanya, P.; Yangthaisong, A.

    2013-12-04

    We present the calculations of the electronic structure and transport properties on the anti-fluorite Mg{sub 2}Si using the full potential linearized augmented plane-wave (FP-LAPW) method and the semi-classical Boltzmann theory. The modified Becke-Johnson (mBJ) exchange potentials are used to derive energy gaps and correct band gaps according to experimental values. It is found that Mg{sub 2}Si is an indirect band gap (Γ→X) material with the gap of 0.56 eV which is in good agreement with the experimental observation. Note that the band structure of Mg{sub 2}Si is directly used in combination with the semi-classical Boltzmann theory to obtain the transport coefficients. It is found that the material is the n-type semiconductor with the lowest electron concentration of 3.03×10{sup 14} cm{sup −3} at 300 K. We have also calculated the thermoelectric properties of Mg{sub 2}Si based on the rigid band approximation by varying the p-type and n-type doping levels. At room temperature, the highest power factor for p-type and n-type dopants are obtained at the hole and electron concentration of 1.63×10{sup 20} cm{sup −3} and 1.15×1021 cm{sup −3}, respectively. From the electronic states, we also found that the n-type doping region is dominated by the Mg−2p{sup 6} 3s{sup 2} and Si−3p{sup 2} states, while the Mg−2p{sup 6} and Si−3p{sup 2} states are important in the p-type doped Mg{sub 2}Si.

  7. All-electron Kohn-Sham density functional theory on hierarchic finite element spaces

    NASA Astrophysics Data System (ADS)

    Schauer, Volker; Linder, Christian

    2013-10-01

    In this work, a real space formulation of the Kohn-Sham equations is developed, making use of the hierarchy of finite element spaces from different polynomial order. The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential. A careful numerical analysis is performed, which points out the numerical intricacies originating from the singularity of the nuclei and the necessity for approximations in the numerical setting, with the ambition to enable solutions within a predefined accuracy. In this context the influence of counter-charges in the Poisson equation, the requirement of a finite domain size, numerical quadratures and the mesh refinement are examined as well as the representation of the electrostatic potential in a high order finite element space. The performance and accuracy of the method is demonstrated in computations on noble gases. In addition the finite element basis proves its flexibility in the calculation of the bond-length as well as the dipole moment of the carbon monoxide molecule.

  8. All-electron Hybrid Functional Treatment of Oxides using the FLAPW Method

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Schlipf, Martin; Friedrich, Christoph; Ležaić, Marjana; Blügel, Stefan

    2010-03-01

    Hybrid functionals are a practical approximation for the exchange-correlation (xc) functional of density-functional theory. They combine a local or semi-local xc functional with nonlocal Hartree-Fock (HF) exchange and improve the band gap for semiconductors and insulators as well as the description of localized states. So far, most implementations for periodic systems employ a pseudopotential planewave approach. We present an efficient all-electron implementation in the context of the FLAPW methodology realized in the FLEUR (www.flapw.de) code. We report on the implementation of the PBE0 and HSE functionals where an auxiliary basis is constructed from products of LAPW basis functions and used to calculate the HF potential. The Coulomb matrix^1 then has a sparse form. Spatial and time-reversal symmetry is exploited in restricting the Brillouin zone sum in the nonlocal potential to an irreducible wedge. We give account on the efficiency of our concept and of the convergence of the self-consistency cycle. Finally we present results for a variety of oxides and compare those to results obtained with functionals based on the generalized gradient approximation. [1] Comput. Phys. Comm. 180, 347 (2009)

  9. All-electron Kohn–Sham density functional theory on hierarchic finite element spaces

    SciTech Connect

    Schauer, Volker; Linder, Christian

    2013-10-01

    In this work, a real space formulation of the Kohn–Sham equations is developed, making use of the hierarchy of finite element spaces from different polynomial order. The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential. A careful numerical analysis is performed, which points out the numerical intricacies originating from the singularity of the nuclei and the necessity for approximations in the numerical setting, with the ambition to enable solutions within a predefined accuracy. In this context the influence of counter-charges in the Poisson equation, the requirement of a finite domain size, numerical quadratures and the mesh refinement are examined as well as the representation of the electrostatic potential in a high order finite element space. The performance and accuracy of the method is demonstrated in computations on noble gases. In addition the finite element basis proves its flexibility in the calculation of the bond-length as well as the dipole moment of the carbon monoxide molecule.

  10. Unlocking the full potential of Earth observation during the 2015 Texas flood disaster

    NASA Astrophysics Data System (ADS)

    Schumann, G. J.-P.; Frye, S.; Wells, G.; Adler, R.; Brakenridge, R.; Bolten, J.; Murray, J.; Slayback, D.; Policelli, F.; Kirschbaum, D.; Wu, H.; Cappelaere, P.; Howard, T.; Flamig, Z.; Clark, R.; Stough, T.; Chini, M.; Matgen, P.; Green, D.; Jones, B.

    2016-05-01

    Intense rainfall during late April and early May 2015 in Texas and Oklahoma led to widespread and sustained flooding in several river basins. Texas state agencies relevant to emergency response were activated when severe weather then ensued for 6 weeks from 8 May until 19 June following Tropical Storm Bill. An international team of scientists and flood response experts assembled and collaborated with decision-making authorities for user-driven high-resolution satellite acquisitions over the most critical areas; while experimental automated flood mapping techniques provided daily ongoing monitoring. This allowed mapping of flood inundation from an unprecedented number of spaceborne and airborne images. In fact, a total of 27,174 images have been ingested to the USGS Hazards Data Distribution System (HDDS) Explorer, except for the SAR images used. Based on the Texas flood use case, we describe the success of this effort as well as the limitations in fulfilling the needs of the decision-makers, and reflect upon these. In order to unlock the full potential for Earth observation data in flood disaster response, we suggest in a call for action (i) stronger collaboration from the onset between agencies, product developers, and decision-makers; (ii) quantification of uncertainties when combining data from different sources in order to augment information content; (iii) include a default role for the end-user in satellite acquisition planning; and (iv) proactive assimilation of methodologies and tools into the mandated agencies.

  11. Time-domain modeling of global ocean tides generated by the full lunisolar potential

    NASA Astrophysics Data System (ADS)

    Einšpigel, David; Martinec, Zdeněk

    2017-02-01

    Traditionally, ocean tides have been modeled in frequency domain with a forcing from selected tidal constituents. It is a natural approach; however, it implicitly neglects non-linearities of ocean dynamics. An alternative approach is time-domain modeling with a forcing given by the full lunisolar potential, i.e., all tidal waves are a priori included. This approach has been applied in several ocean tide models; however, some challenging tasks still remain, for example, assimilation of satellite altimetry data. In this paper, we introduce the assimilative scheme applicable in a time-domain model, which is an alternative to existing techniques used in assimilative ocean tide models. We present results from DEBOT, a global barotropic ocean tide model, which has two modes: DEBOT-h, a purely hydrodynamical mode, and DEBOT-a, an assimilative mode. The accuracy of DEBOT in both modes is assessed through a series of tests against tide gauge data which demonstrate that DEBOT is comparable to state-of-the-art global ocean tide models for major tidal constituents. Furthermore, as signals of all tidal frequencies are included in DEBOT, we also discuss modeling of minor tidal constituents and non-linear compound tides. Our modeling approach can be useful for those applications where the frequency domain approach is not suitable.

  12. Aerodynamic analysis of three advanced configurations using the TranAir full-potential code

    NASA Technical Reports Server (NTRS)

    Madson, M. D.; Carmichael, R. L.; Mendoza, J. P.

    1989-01-01

    Computational results are presented for three advanced configurations: the F-16A with wing tip missiles and under wing fuel tanks, the Oblique Wing Research Aircraft, and an Advanced Turboprop research model. These results were generated by the latest version of the TranAir full potential code, which solves for transonic flow over complex configurations. TranAir embeds a surface paneled geometry definition in a uniform rectangular flow field grid, thus avoiding the use of surface conforming grids, and decoupling the grid generation process from the definition of the configuration. The new version of the code locally refines the uniform grid near the surface of the geometry, based on local panel size and/or user input. This method distributes the flow field grid points much more efficiently than the previous version of the code, which solved for a grid that was uniform everywhere in the flow field. TranAir results are presented for the three configurations and are compared with wind tunnel data.

  13. Atomic force calculations within the all-electron FLAPW method: Treatment of core states and discontinuities at the muffin-tin sphere boundary

    NASA Astrophysics Data System (ADS)

    Klüppelberg, Daniel A.; Betzinger, Markus; Blügel, Stefan

    2015-01-01

    We analyze the accuracy of the atomic force within the all-electron full-potential linearized augmented plane-wave (FLAPW) method using the force formalism of Yu et al. [Phys. Rev. B 43, 6411 (1991), 10.1103/PhysRevB.43.6411]. A refinement of this formalism is presented that explicitly takes into account the tail of high-lying core states leaking out of the muffin-tin sphere and considers the small discontinuities of LAPW wave function, density, and potential at the muffin-tin sphere boundaries. For MgO and EuTiO3 it is demonstrated that these amendments substantially improve the acoustic sum rule and the symmetry of the force constant matrix. Sum rule and symmetry are realized with an accuracy of μ Htr /aB .

  14. Hydrodynamic parameters estimation from self-potential data in a controlled full scale site

    NASA Astrophysics Data System (ADS)

    Chidichimo, Francesco; De Biase, Michele; Rizzo, Enzo; Masi, Salvatore; Straface, Salvatore

    2015-03-01

    A multi-physical approach developed for the hydrodynamic characterization of porous media using hydrogeophysical information is presented. Several pumping tests were performed in the Hydrogeosite Laboratory, a controlled full-scale site designed and constructed at the CNR-IMAA (Consiglio Nazionale delle Ricerche - Istituto di Metodologia per l'Analisi Ambientale), in Marsico Nuovo (Basilicata Region, Southern Italy), in order to obtain an intermediate stage between laboratory experiments and field survey. The facility consists of a pool, used to study water infiltration processes, to simulate the space and time dynamics of subsurface contamination phenomena, to improve and to find new relationship between geophysical and hydrogeological parameters, to test and to calibrate new geophysical techniques and instruments. Therefore, the Hydrogeosite Laboratory has the advantage of carrying out controlled experiments, like in a flow cell or sandbox, but at field comparable scale. The data collected during the experiments have been used to estimate the saturated hydraulic conductivity ks [ms-1] using a coupled inversion model working in transient conditions, made up of the modified Richards equation describing the water flow in a variably saturated porous medium and the Poisson equation providing the self-potential ϕ [V], which naturally occurs at points of the soil surface owing to the presence of an electric field produced by the motion of underground electrolytic fluids through porous systems. The result obtained by this multi-physical numerical approach, which removes all the approximations adopted in previous works, makes a useful instrument for real heterogeneous aquifer characterization and for predictive analysis of its behavior.

  15. Full Dimensional Vibrational Calculations for Methane Using AN Accurate New AB Initio Based Potential Energy Surface

    NASA Astrophysics Data System (ADS)

    Majumder, Moumita; Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker; Li, Jun; Guo, Hua; Manzhos, Sergei

    2014-06-01

    New potential energy surfaces for methane were constructed, represented as analytic fits to about 100,000 individual high-level ab initio data. Explicitly-correlated multireference data (MRCI-F12(AE)/CVQZ-F12) were computed using Molpro [1] and fit using multiple strategies. Fits with small to negligible errors were obtained using adaptations of the permutation-invariant-polynomials (PIP) approach [2,3] based on neural-networks (PIP-NN) [4,5] and the interpolative moving least squares (IMLS) fitting method [6] (PIP-IMLS). The PESs were used in full-dimensional vibrational calculations with an exact kinetic energy operator by representing the Hamiltonian in a basis of products of contracted bend and stretch functions and using a symmetry adapted Lanczos method to obtain eigenvalues and eigenvectors. Very close agreement with experiment was produced from the purely ab initio PESs. References 1- H.-J. Werner, P. J. Knowles, G. Knizia, 2012.1 ed. 2012, MOLPRO, a package of ab initio programs. see http://www.molpro.net. 2- Z. Xie and J. M. Bowman, J. Chem. Theory Comput 6, 26, 2010. 3- B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577, 2009. 4- J. Li, B. Jiang and Hua Guo, J. Chem. Phys. 139, 204103 (2013). 5- S Manzhos, X Wang, R Dawes and T Carrington, JPC A 110, 5295 (2006). 6- R. Dawes, X-G Wang, A.W. Jasper and T. Carrington Jr., J. Chem. Phys. 133, 134304 (2010).

  16. Capturing the Full Potential of the Synthetic Theater Operations Research Model (STORM)

    DTIC Science & Technology

    2014-09-01

    POTENTIAL OF THE SYNTHETIC THEATER OPERATIONS RESEARCH MODEL ( STORM ) by Christian N. Seymour September 2014 Thesis Co-Advisors: Thomas...SYNTHETIC THEATER OPERATIONS RESEARCH MODEL ( STORM ) 5. FUNDING NUMBERS 6. AUTHOR(S) Christian N. Seymour 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS...The Synthetic Theater Operations Research Model ( STORM ) is the primary campaign analysis tool used by the Office of the Chief of Naval Operations

  17. Equation of state for hot quark-gluon plasma transitions to hadrons with full QCD potential

    NASA Astrophysics Data System (ADS)

    Sheikholeslami-Sabzevari, Bijan

    2002-05-01

    A practical method based on Mayer's cluster expansion to calculate critical values for a quark-gluon plasma (QGP) phase transition to hadrons is represented. It can be applied to a high-temperature QGP for clustering of quarks to mesons and baryons. The potential used is the Cornell potential, i.e., a potential containing both confining and gluon exchange terms. Debye screening effects are included. An equation of state (EOS) for hadron production is found by analytical methods, which is valid near the critical point. The example of the formation of J/ψ and Υ is recalculated. It is shown that in the range of temperatures available by today's accelerators, the latter particles are suppressed. This is further confirmation for heavy quarkonia suppression and, hence, for a signature of a QGP. The EOS presented here also shows that in future colliders there will be no heavy quarkonia production by the mechanism of phase transition. Hence, if there will be heavy quarkonia production, it must be based on some other mechanisms, perhaps on the basis of some recently suggested possibilities.

  18. Full canonical information from grand-potential density-functional theory.

    PubMed

    de Las Heras, Daniel; Schmidt, Matthias

    2014-12-05

    We present a general and formally exact method to obtain the canonical one-body density distribution and the canonical free energy from direct decomposition of classical density functional results in the grand ensemble. We test the method for confined one-dimensional hard-core particles for which the exact grand potential density functional is explicitly known. The results agree to within high accuracy with those from exact methods and our Monte Carlo many-body simulations. The method is relevant for treating finite systems and for dynamical density functional theory.

  19. Full potential of radial junction Si thin film solar cells with advanced junction materials and design

    NASA Astrophysics Data System (ADS)

    Qian, Shengyi; Misra, Soumyadeep; Lu, Jiawen; Yu, Zhongwei; Yu, Linwei; Xu, Jun; Wang, Junzhuan; Xu, Ling; Shi, Yi; Chen, Kunji; Roca i Cabarrocas, Pere

    2015-07-01

    Combining advanced materials and junction design in nanowire-based thin film solar cells requires a different thinking of the optimization strategy, which is critical to fulfill the potential of nano-structured photovoltaics. Based on a comprehensive knowledge of the junction materials involved in the multilayer stack, we demonstrate here, in both experimental and theoretical manners, the potential of hydrogenated amorphous Si (a-Si:H) thin film solar cells in a radial junction (RJ) configuration. Resting upon a solid experimental basis, we also assess a more advanced tandem RJ structure with radially stacking a-Si:H/nanocrystalline Si (nc-Si:H) PIN junctions, and show that a balanced photo-current generation with a short circuit current density of Jsc = 14.2 mA/cm2 can be achieved in a tandem RJ cell, while reducing the expensive nc-Si:H absorber thickness from 1-3 μ m (in planar tandem cells) to only 120 nm. These results provide a clearly charted route towards a high performance Si thin film photovoltaics.

  20. Multiscale Simulations of Protein Landscapes: Using Coarse Grained Models as Reference Potentials to Full Explicit Models

    PubMed Central

    Messer, Benjamin M.; Roca, Maite; Chu, Zhen T.; Vicatos, Spyridon; Kilshtain, Alexandra Vardi; Warshel, Arieh

    2009-01-01

    Evaluating the free energy landscape of proteins and the corresponding functional aspects presents a major challenge for computer simulation approaches. This challenge is due to the complexity of the landscape and the enormous computer time needed for converging simulations. The use of simplified coarse grained (CG) folding models offers an effective way of sampling the landscape but such a treatment, however, may not give the correct description of the effect of the actual protein residues. A general way around this problem that has been put forward in our early work (Fan et al, Theor Chem Acc (1999) 103:77-80) uses the CG model as a reference potential for free energy calculations of different properties of the explicit model. This method is refined and extended here, focusing on improving the electrostatic treatment and on demonstrating key applications. This application includes: evaluation of changes of folding energy upon mutations, calculations of transition states binding free energies (which are crucial for rational enzyme design), evaluation of catalytic landscape and simulation of the time dependent responses to pH changes. Furthermore, the general potential of our approach in overcoming major challenges in studies of structure function correlation in proteins is discussed. PMID:20052756

  1. Potential of alternative sorbents for desulphurization: from laboratory tests to the full-scale combustion unit

    SciTech Connect

    Zbyszek Szeliga; Dagmar Juchelkova; Bohumir Cech; Pavel Kolat; Franz Winter; Adam J. Campen; Tomasz S. Wiltowski

    2008-09-15

    At present, natural limestone is used for the desulphurization of waste gases from the combustion of fossil fuels. However, it is important to save all primary resources, such as limestone, for the future. The researchers focused on finding alternative sorbents for the purpose of desulphurization in a dry additive method, which would become the alternative for natural limestone. This paper is primarily focused on desulphurization tests of selected substances. Tests were initially conducted on the laboratory scale, followed by pilot and full-scale combustion units. 15 refs., 9 figs., 5 tabs.

  2. Full-dimensional analytical ab initio potential energy surface of the ground state of HOI.

    PubMed

    de Oliveira-Filho, Antonio G S; Aoto, Yuri A; Ornellas, Fernando R

    2011-07-28

    Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct an analytical potential energy surface (PES) of the ground state of the [H, O, I] system. A total of 5344 points were fit to a three-dimensional function of the internuclear distances, with a global root-mean-square error of 1.26 kcal mol(-1). The resulting PES describes accurately the main features of this system: the HOI and HIO isomers, the transition state between them, and all dissociation asymptotes. After a small adjustment, using a scaling factor on the internal coordinates of HOI, the frequencies calculated in this work agree with the experimental data available within 10 cm(-1).

  3. Full-dimensional analytical ab initio potential energy surface of the ground state of HOI

    NASA Astrophysics Data System (ADS)

    de Oliveira-Filho, Antonio G. S.; Aoto, Yuri A.; Ornellas, Fernando R.

    2011-07-01

    Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct an analytical potential energy surface (PES) of the ground state of the [H, O, I] system. A total of 5344 points were fit to a three-dimensional function of the internuclear distances, with a global root-mean-square error of 1.26 kcal mol-1. The resulting PES describes accurately the main features of this system: the HOI and HIO isomers, the transition state between them, and all dissociation asymptotes. After a small adjustment, using a scaling factor on the internal coordinates of HOI, the frequencies calculated in this work agree with the experimental data available within 10 cm-1.

  4. New strategies in radiation therapy: exploiting the full potential of protons.

    PubMed

    Mohan, Radhe; Mahajan, Anita; Minsky, Bruce D

    2013-12-01

    Protons provide significant dosimetric advantages compared with photons because of their unique depth-dose distribution characteristics. However, they are more sensitive to the effects of intra- and intertreatment fraction anatomic variations and uncertainties in treatment setup. Furthermore, in the current practice of proton therapy, the biologic effectiveness of protons relative to photons is assumed to have a generic fixed value of 1.1. However, this is a simplification, and it is likely higher in different portions of the proton beam. Current clinical practice and trials have not fully exploited the unique physical and biologic properties of protons. Intensity-modulated proton therapy, with its ability to manipulate energies (in addition to intensities), provides an entirely new dimension, which, with ongoing research, has considerable potential to increase the therapeutic ratio.

  5. Delivery methods for site-specific nucleases: Achieving the full potential of therapeutic gene editing.

    PubMed

    Liu, Jia; Shui, Sai-Lan

    2016-12-28

    The advent of site-specific nucleases, particularly CRISPR/Cas9, provides researchers with the unprecedented ability to manipulate genomic sequences. These nucleases are used to create model cell lines, engineer metabolic pathways, produce transgenic animals and plants, perform genome-wide functional screen and, most importantly, treat human diseases that are difficult to tackle by traditional medications. Considerable efforts have been devoted to improving the efficiency and specificity of nucleases for clinical applications. However, safe and efficient delivery methods remain the major obstacle for therapeutic gene editing. In this review, we summarize the recent progress on nuclease delivery methods, highlight their impact on the outcomes of gene editing and discuss the potential of different delivery approaches for therapeutic gene editing.

  6. Liquid chloroform structure from computer simulation with a full ab initio intermolecular interaction potential

    NASA Astrophysics Data System (ADS)

    Yin, Chih-Chien; Li, Arvin Huang-Te; Chao, Sheng D.

    2013-11-01

    We have calculated the intermolecular interaction energies of the chloroform dimer in 12 orientations using the second-order Møller-Plesset perturbation theory. Single point energies of important geometries were calibrated by the coupled cluster with single and double and perturbative triple excitation method. Dunning's correlation consistent basis sets up to aug-cc-pVQZ have been employed in extrapolating the interaction energies to the complete basis set limit values. With the ab initio potential data we constructed a 5-site force field model for molecular dynamics simulations. We compared the simulation results with recent experiments and obtained quantitative agreements for the detailed atomwise radial distribution functions. Our results were also consistent with previous results using empirical force fields with polarization effects. Moreover, the calculated diffusion coefficients reproduced the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with existing empirical force fields for liquid chloroform.

  7. Repeat Ground Track Lunar Orbits in the Full-Potential Plus Third-Body Problem

    NASA Technical Reports Server (NTRS)

    Russell, Ryan P.; Lara, Martin

    2006-01-01

    A high degree and order Lunar gravitational field is superimposed on the Earth-Moon Restricted Three Body model to capture the dominating forces on a spacecraft in the vicinity of the Moon. For the synchronously rotating Moon, periodic orbits in this model map repeat ground tracks and represent higher order solutions to the frozen orbit problem. The near-circular, stable or near-stable solutions are found over a wide range of defining characteristics making them suitable for long-lifetime parking applications such as science orbits, crew exploration vehicle parking orbits, and global coverage constellation orbits. A full ephemeris is considered for selected orbits to evaluate the validity of the time-invariant, simplified model. Of the most promising results are the low-altitude families of near-circular, inclined orbits that maintain long-term stability despite the highly non-spherical Lunar gravity. The method is systematic and enables rapid design and analysis of long-life orbits around any tidally-locked celestial body with an arbitrarily high degree and order spherical harmonic gravity field. .

  8. Cell therapy for full-thickness wounds: are fetal dermal cells a potential source?

    PubMed

    Akershoek, J J; Vlig, M; Talhout, W; Boekema, B K H L; Richters, C D; Beelen, R H J; Brouwer, K M; Middelkoop, E; Ulrich, M M W

    2016-04-01

    The application of autologous dermal fibroblasts has been shown to improve burn wound healing. However, a major hurdle is the availability of sufficient healthy skin as a cell source. We investigated fetal dermal cells as an alternative source for cell-based therapy for skin regeneration. Human (hFF), porcine fetal (pFF) or autologous dermal fibroblasts (AF) were seeded in a collagen-elastin substitute (Novomaix, NVM), which was applied in combination with an autologous split thickness skin graft (STSG) to evaluate the effects of these cells on wound healing in a porcine excisional wound model. Transplantation of wounds with NVM+hFF showed an increased influx of inflammatory cells (e.g., neutrophils, macrophages, CD4(+) and CD8(+) lymphocytes) compared to STSG, acellular NVM (Acell-NVM) and NVM+AF at post-surgery days 7 and/or 14. Wounds treated with NVM+pFF presented only an increase in CD8(+) lymphocyte influx. Furthermore, reduced alpha-smooth muscle actin (αSMA) expression in wound areas and reduced contraction of the wounds was observed with NVM+AF compared to Acell-NVM. Xenogeneic transplantation of NVM+hFF increased αSMA expression in wounds compared to NVM+AF. An improved scar quality was observed for wounds treated with NVM+AF compared to Acell-NVM, NVM+hFF and NVM+pFF at day 56. In conclusion, application of autologous fibroblasts improved the overall outcome of wound healing in comparison to fetal dermal cells and Acell-NVM, whereas application of fetal dermal fibroblasts in NVM did not improve wound healing of full-thickness wounds in a porcine model. Although human fetal dermal cells demonstrated an increased immune response, this did not seem to affect scar quality.

  9. All electronic approach for high-throughput cell trapping and lysis with electrical impedance monitoring.

    PubMed

    Ameri, Shideh Kabiri; Singh, Pramod K; Dokmeci, Mehmet R; Khademhosseini, Ali; Xu, Qiaobing; Sonkusale, Sameer R

    2014-04-15

    We present a portable lab-on-chip device for high-throughput trapping and lysis of single cells with in-situ impedance monitoring in an all-electronic approach. The lab-on-chip device consists of microwell arrays between transparent conducting electrodes within a microfluidic channel to deliver and extract cells using alternating current (AC) dielectrophoresis. Cells are lysed with high efficiency using direct current (DC) electric fields between the electrodes. Results are presented for trapping and lysis of human red blood cells. Impedance spectroscopy is used to estimate the percentage of filled wells with cells and to monitor lysis. The results show impedance between electrodes decreases with increase in the percentage of filled wells with cells and drops to a minimum after lysis. Impedance monitoring provides a reasonably accurate measurement of cell trapping and lysis. Utilizing an all-electronic approach eliminates the need for bulky optical components and cameras for monitoring.

  10. All-electronic line width reduction in a semiconductor diode laser using a crystalline microresonator

    NASA Astrophysics Data System (ADS)

    Rury, Aaron S.; Mansour, Kamjou; Yu, Nan

    2015-07-01

    This study examines the capability to significantly suppress the frequency noise of a semiconductor distributed feedback diode laser using a universally applicable approach: a combination of a high-Q crystalline whispering gallery mode microresonator reference and the Pound-Drever-Hall locking scheme using an all-electronic servo loop. An out-of-loop delayed self-heterodyne measurement system demonstrates the ability of this approach to reduce a test laser's absolute line width by nearly a factor of 100. In addition, in-loop characterization of the laser stabilized using this method demonstrates a 1-kHz residual line width with reference to the resonator frequency. Based on these results, we propose that utilization of an all-electronic loop combined with the use of the wide transparency window of crystalline materials enable this approach to be readily applicable to diode lasers emitting in other regions of the electromagnetic spectrum, especially in the UV and mid-IR.

  11. Basis set limit and systematic errors in local-orbital based all-electron DFT

    NASA Astrophysics Data System (ADS)

    Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

    2006-03-01

    With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

  12. Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach

    NASA Astrophysics Data System (ADS)

    Ishii, Soh; Ohno, Kaoru; Kawazoe, Yoshiyuki; Louie, Steven G.

    2001-04-01

    A state-of-the-art GW calculation is carried out for small sodium clusters, Na2, Na4, Na6, and Na8. The quasiparticle energies are evaluated by employing an ab initio GW code based on an all-electron mixed-basis approach, which uses both plane waves and atomic orbitals as basis functions. The calculated ionization potential and the electron affinity are in excellent agreement with available experimental data. The exchange and correlation parts to the electron self-energy within the GW approximation are presented from the viewpoint of their size dependence. In addition, the effect of the off-diagonal elements of the self-energy corrections to the local-density-approximation exchange-correlation potential is discussed. Na2 and Na8 have a larger energy gap than Na4 and Na6, consistent with the fact that they are magic number clusters.

  13. Examining the Potential Impact of Full Tuition Fees on Mature Part-Time Students in English Higher Education

    ERIC Educational Resources Information Center

    Shaw, Angela

    2014-01-01

    This paper examines current part-time mature learners' views on the potential impact upon future students as full fees are introduced from 2012. It investigates the problems which part-time mature learners may face with the advent of student loans and subsequent debt, given that they are usually combining complex lives with their studies, with…

  14. Thermophilic sludge digestion improves energy balance and nutrient recovery potential in full-scale municipal wastewater treatment plants.

    PubMed

    De Vrieze, Jo; Smet, Davey; Klok, Jacob; Colsen, Joop; Angenent, Largus T; Vlaeminck, Siegfried E

    2016-10-01

    The conventional treatment of municipal wastewater by means of activated sludge is typically energy demanding. Here, the potential benefits of: (1) the optimization of mesophilic digestion; and (2) transitioning to thermophilic sludge digestion in three wastewater treatment plants (Tilburg-Noord, Land van Cuijk and Bath) in the Netherlands is evaluated, including a full-scale trial validation in Bath. In Tilburg-Noord, thermophilic sludge digestion covered the energy requirements of the plant (102%), whereas 111% of sludge operational treatment costs could be covered in Bath. Thermophilic sludge digestion also resulted in a strong increase in nutrient release. The potential for nutrient recovery was evaluated via: (1) stripping/absorption of ammonium; (2) autotrophic removal of ammonium via partial nitritation/anammox; and (3) struvite precipitation. This research shows that optimization of sludge digestion may lead to a strong increase in energy recovery, sludge treatment costs reduction, and the potential for advanced nutrient management in full-scale sewage treatment plants.

  15. Full-Potential Modeling of Blade-Vortex Interactions. Degree awarded by George Washington Univ., Feb. 1987

    NASA Technical Reports Server (NTRS)

    Jones, Henry E.

    1997-01-01

    A study of the full-potential modeling of a blade-vortex interaction was made. A primary goal of this study was to investigate the effectiveness of the various methods of modeling the vortex. The model problem restricts the interaction to that of an infinite wing with an infinite line vortex moving parallel to its leading edge. This problem provides a convenient testing ground for the various methods of modeling the vortex while retaining the essential physics of the full three-dimensional interaction. A full-potential algorithm specifically tailored to solve the blade-vortex interaction (BVI) was developed to solve this problem. The basic algorithm was modified to include the effect of a vortex passing near the airfoil. Four different methods of modeling the vortex were used: (1) the angle-of-attack method, (2) the lifting-surface method, (3) the branch-cut method, and (4) the split-potential method. A side-by-side comparison of the four models was conducted. These comparisons included comparing generated velocity fields, a subcritical interaction, and a critical interaction. The subcritical and critical interactions are compared with experimentally generated results. The split-potential model was used to make a survey of some of the more critical parameters which affect the BVI.

  16. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

    NASA Astrophysics Data System (ADS)

    de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

    2017-02-01

    We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

  17. Vibrational energies and full analytic potential energy functions of PbI and InI from pure microwave data

    NASA Astrophysics Data System (ADS)

    Yoo, Ji Ho; Köckert, Hansjochen; Mullaney, John C.; Stephens, Susanna L.; Evans, Corey J.; Walker, Nicholas R.; Le Roy, Robert. J.

    2016-12-01

    Pure rotational spectra of PbI and InI are interpreted to yield a full analytic potential energy function for each molecule. Rotational spectra for PbI have been retrieved from literature sources to perform the analysis. Rotational transition frequencies for excited vibrational states of InI (0 < v < 11) are measured during this work. Ignoring hyperfine splittings, Bv and Dv values are used to generate a set of "synthetic" pure R (0) transitions for each vibrational level. These are then fitted to an "Expanded Morse Oscillator" (EMO) potential using the direct-potential-fit program, dPOTFIT. The well-depth parameter, De , is fixed at a literature value, while values of the equilibrium distance re and EMO exponent-coefficient expansion (potential-shape) parameters are determined from the fits. Comparison with potential functions determined after including older mid-IR and visible electronic transition data shows that our analysis of the pure microwave data alone yields potential energy functions that accurately predict (to better than 1%) the overtone vibrational energies far beyond the range spanned by the levels for which the microwave data is available.

  18. Transonic flow analysis for rotors. Part 1: Three-dimensional quasi-steady, full-potential calculation

    NASA Technical Reports Server (NTRS)

    Chang, I. C.

    1984-01-01

    A new computer program is presented for calculating the quasi-steady transonic flow past a helicopter rotor blade in hover as well as in forward flight. The program is based on the full potential equations in a blade attached frame of reference and is capable of treating a very general class of rotor blade geometries. Computed results show good agreement with available experimental data for both straight and swept tip blade geometries.

  19. All-electron GW quasiparticle band structures of group 14 nitride compounds

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping

    2014-07-01

    We have investigated the group 14 nitrides (M3N4) in the spinel phase (γ-M3N4 with M = C, Si, Ge, and Sn) and β phase (β-M3N4 with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G0W0 calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M3N4 with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.

  20. All-electron GW quasiparticle band structures of group 14 nitride compounds

    SciTech Connect

    Chu, Iek-Heng; Cheng, Hai-Ping; Kozhevnikov, Anton; Schulthess, Thomas C.

    2014-07-28

    We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.

  1. Net mitigation potential of straw return to Chinese cropland: estimation with a full greenhouse gas budget model.

    PubMed

    Lu, Fei; Wang, Xiaoke; Han, Bing; Ouyang, Zhiyun; Duan, Xiaonan; Zheng, Hua

    2010-04-01

    Based on the carbon-nitrogen cycles and greenhouse gas (GHG) mitigation and emission processes related to straw return and burning, a compound greenhouse gas budget model, the "Straw Return and Burning Model" (SRBM), was constructed to estimate the net mitigation potential of straw return to the soil in China. As a full GHG budget model, the SRBM addressed the following five processes: (1) soil carbon sequestration, (2) mitigation of synthetic N fertilizer substitution, (3) methane emission from rice paddies, (4) additional fossil fuel use for straw return, and (5) CH4 and N2O emissions from straw burning in the fields. Two comparable scenarios were created to reflect different degrees of implementation for straw return and straw burning. With GHG emissions and mitigation effects of the five processes converted into global warming potential (GWP), the net GHG mitigation was estimated. We concluded that (1) when the full greenhouse gas budget is considered, the net mitigation potential of straw return differs from that when soil carbon sequestration is considered alone; (2) implementation of straw return across a larger area of cropland in 10 provinces (i.e., Shanghai, Jiangsu, Zhejiang, Fujian, Jiangxi, Hubei, Hunan, Guangdong, Guangxi, and Hainan) will increase net GHG emission; (3) if straw return is promoted as a feasible mitigation measure in the remaining provinces, the total net mitigation potential before soil organic carbon (SOC) saturation will be 71.89 Tg CO2 equivalent (eqv)/yr, which is equivalent to 1.733% of the annual carbon emission from fossil fuel use in China in 2003; (4) after SOC saturation, only 13 of 21 provinces retain a relatively small but permanent net mitigation potential, while in the others the net GHG mitigation potential will gradually diminish; and (5) the major obstacle to the feasibility or permanence of straw return as a mitigation measure is the increased CH4 emission from rice paddies. The paper also suggests that comparable

  2. Self-consistent GW: All-electron implementation with localized basis functions

    NASA Astrophysics Data System (ADS)

    Caruso, Fabio; Rinke, Patrick; Ren, Xinguo; Rubio, Angel; Scheffler, Matthias

    2013-08-01

    This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach—i.e., based on the solution of the Dyson equation—in an all-electron numeric atom-centered orbital basis set. We cast Hedin's equations into a matrix form that is suitable for numerical calculations by means of (i) the resolution-of-identity technique to handle four-center integrals and (ii) a basis representation for the imaginary-frequency dependence of dynamical operators. In contrast to perturbative G0W0, sc-GW provides a consistent framework for ground- and excited-state properties and facilitates an unbiased assessment of the GW approximation. For excited states, we benchmark sc-GW for five molecules relevant for organic photovoltaic applications: thiophene, benzothiazole, 1,2,5-thiadiazole, naphthalene, and tetrathiafulvalene. At self-consistency, the quasiparticle energies are found to be in good agreement with experiment and, on average, more accurate than G0W0 based on Hartree-Fock or density-functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional. Based on the Galitskii-Migdal total energy, structural properties are investigated for a set of diatomic molecules. For binding energies, bond lengths, and vibrational frequencies sc-GW and G0W0 achieve a comparable performance, which is, however, not as good as that of exact-exchange plus correlation in the random-phase approximation and its advancement to renormalized second-order perturbation theory. Finally, the improved description of dipole moments for a small set of diatomic molecules demonstrates the quality of the sc-GW ground-state density.

  3. Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole

    NASA Astrophysics Data System (ADS)

    Li, Shaohong L.; Truhlar, Donald G.

    2017-02-01

    Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley along the breaking S-CH3 bond with the full ranges of the torsion angles. The parameters in the PESs and couplings are fitted to the results of smooth diabatic electronic structure calculations including dynamic electron correlation by the extended multi-configurational quasi-degenerate perturbation theory method for the adiabatic state energies followed by diabatization by the fourfold way. The fit is accomplished by the anchor points reactive potential method with two reactive coordinates and 40 nonreactive degrees of freedom, where the anchor-point force fields are obtained with a locally modified version of the QuickFF package. The PESs and couplings are suitable for study of the topography of the trilayer potential energy landscape and for electronically nonadiabatic molecular dynamics simulations of the photodissociation of the S-CH3 bond.

  4. Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.

    PubMed

    Li, Shaohong L; Truhlar, Donald G

    2017-02-14

    Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley along the breaking S-CH3 bond with the full ranges of the torsion angles. The parameters in the PESs and couplings are fitted to the results of smooth diabatic electronic structure calculations including dynamic electron correlation by the extended multi-configurational quasi-degenerate perturbation theory method for the adiabatic state energies followed by diabatization by the fourfold way. The fit is accomplished by the anchor points reactive potential method with two reactive coordinates and 40 nonreactive degrees of freedom, where the anchor-point force fields are obtained with a locally modified version of the QuickFF package. The PESs and couplings are suitable for study of the topography of the trilayer potential energy landscape and for electronically nonadiabatic molecular dynamics simulations of the photodissociation of the S-CH3 bond.

  5. Computer program for calculating full potential transonic, quasi-three-dimensional flow through a rotating turbomachinery blade row

    NASA Technical Reports Server (NTRS)

    Farrell, C. A.

    1982-01-01

    A fast, reliable computer code is described for calculating the flow field about a cascade of arbitrary two dimensional airfoils. The method approximates the three dimensional flow in a turbomachinery blade row by correcting for stream tube convergence and radius change in the throughflow direction. A fully conservative solution of the full potential equation is combined with the finite volume technique on a body-fitted periodic mesh, with an artificial density imposed in the transonic region to insure stability and the capture of shock waves. The instructions required to set up and use the code are included. The name of the code is QSONIC. A numerical example is also given to illustrate the output of the program.

  6. A conservative type-dependent full potential method for the treatment of supersonic flows with embedded subsonic regions

    NASA Technical Reports Server (NTRS)

    Shankar, V.; Szema, K.-Y.; Osher, S.

    1983-01-01

    A nonlinear method based on the full potential equation in conservation form, cast in an arbitrary coordinate system, has been developed to treat predominantly supersonic flows with embedded subsonic regions. This type of flow field occurs frequently near the fuselage-canopy junction area and wing leading edge regions for a moderately swept fighter configuration. The method uses the theory of characteristics to accurately monitor the type-dependent flow field. A conservative switching scheme is developed to transition from the supersonic marching algorithm to a subsonic relaxation procedure, and vice versa. An implicit approximate factorization scheme is employed to solve the finite-differenced equation. Results are shown for a few configurations, including a wing-body-wake realistic fighter model having embedded subsonic regions.

  7. Large-scale All-electron Density Functional Theory Calculations using Enriched Finite Element Method

    NASA Astrophysics Data System (ADS)

    Kanungo, Bikash; Gavini, Vikram

    We present a computationally efficient method to perform large-scale all-electron density functional theory calculations by enriching the Lagrange polynomial basis in classical finite element (FE) discretization with atom-centered numerical basis functions, which are obtained from the solutions of the Kohn-Sham (KS) problem for single atoms. We term these atom-centered numerical basis functions as enrichment functions. The integrals involved in the construction of the discrete KS Hamiltonian and overlap matrix are computed using an adaptive quadrature grid based on gradients in the enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by exploiting its LDL factorization and employing spectral finite elements along with Gauss-Lobatto quadrature rules. Finally, we use a Chebyshev polynomial based acceleration technique to compute the occupied eigenspace in each self-consistent iteration. We demonstrate the accuracy, efficiency and scalability of the proposed method on various metallic and insulating benchmark systems, with systems ranging in the order of 10,000 electrons. We observe a 50-100 fold reduction in the overall computational time when compared to classical FE calculations while being commensurate with the desired chemical accuracy. We acknowledge the support of NSF (Grant No. 1053145) and ARO (Grant No. W911NF-15-1-0158) in conducting this work.

  8. Object-oriented Development of an All-electron Gaussian Basis DFT Code for Periodic Systems

    NASA Astrophysics Data System (ADS)

    Alford, John

    2005-03-01

    We report on the construction of an all-electron Gaussian-basis DFT code for systems periodic in one, two, and three dimensions. This is in part a reimplementation of algorithms in the serial code, GTOFF, which has been successfully applied to the study of crystalline solids, surfaces, and ultra-thin films. The current development is being carried out in an object-oriented parallel framework using C++ and MPI. Some rather special aspects of this code are the use of density fitting methodologies and the implementation of a generalized Ewald technique to do lattice summations of Coulomb integrals, which is typically more accurate than multipole methods. Important modules that have already been created will be described, for example, a flexible input parser and storage class that can parse and store generically tagged data (e.g. XML), an easy to use processor communication mechanism, and the integrals package. Though C++ is generally inferior to F77 in terms of optimization, we show that careful redesigning has allowed us to make up the run-time performance difference in the new code. Timing comparisons and scalability features will be presented. The purpose of this reconstruction is to facilitate the inclusion of new physics. Our goal is to study orbital currents using modified gaussian bases and external magnetic field effects in the weak and ultra-strong ( ˜10^5 T) field regimes. This work is supported by NSF-ITR DMR-0218957.

  9. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

    PubMed

    Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F

    2016-10-05

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc.

  10. A full-dimensional analytical potential energy surface for the F+CH4→HF + CH3 reaction

    NASA Astrophysics Data System (ADS)

    Yang, Chuan-Lu; Wang, Mei-Shan; Liu, Wen-Wang; Zhang, Zhi-Hong; Ma, Xiao-Guang

    2013-06-01

    A full-dimensional analytical potential energy surface (APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules (CH, H2, HF, and CF) accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 (1994)]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.

  11. Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

    SciTech Connect

    Webster, R. Harrison, N. M.; Bernasconi, L.

    2015-06-07

    We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

  12. Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations.

    PubMed

    Webster, R; Bernasconi, L; Harrison, N M

    2015-06-07

    We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green's function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional cHF and show that there exists one value of cHF (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

  13. Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

    NASA Astrophysics Data System (ADS)

    Webster, R.; Bernasconi, L.; Harrison, N. M.

    2015-06-01

    We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green's function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional cHF and show that there exists one value of cHF (˜0.32) that reproduces at least semi-quantitatively the optical gap of this material.

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

    SciTech Connect

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

    2014-05-16

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

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

  16. A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

    NASA Astrophysics Data System (ADS)

    Rangel, T.; Caliste, D.; Genovese, L.; Torrent, M.

    2016-11-01

    We present a Projector Augmented-Wave (PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order- N simulations within a PAW method.

  17. Full potential calculation of electronic properties of rutile RO 2 (R=Si, Ge, Sn and Pb) compounds via modified Becke Johnson potential

    NASA Astrophysics Data System (ADS)

    Singh, Hardev; Singh, Mukhtiyar; Kumar, Sarvesh; Kashyap, Manish K.

    2011-10-01

    The electronic properties of RO 2 (R=Si, Ge, Sn and Pb; a group IVA element) compounds in rutile structure have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method. The exchange and correlation (XC) effects are taken into account by an orbital independent modified Becke Johnson (MBJ) potential as coupled with Local Density Approximation (LDA) for all the compounds except for PbO 2 where only Generalized Gradient Approximation (GGA) is considered for the same. We predict a direct band gap in all these compounds with continuous decrease as the atomic size of IVA element increases such that there is an appearance of semimetallic band structure for the last compound, PbO 2. The largest band gap (7.66 eV) has been found for SiO 2, which governs its insulating nature. We observe that MBJLDA results for band gaps of these compounds are far better than those obtained using GGA and Engel-Vosko's GGA (EV-GGA). A very good agreement is observed between MBJLDA band gaps with corresponding experimental values as compared to other calculations. The electronic band structures are also analyzed in terms of contributions from various electrons.

  18. Quasi-Experimental Study Designs Series- Paper 13: Realizing the Full Potential of Quasi-Experiments for Health Research.

    PubMed

    Rockers, Peter C; Tugwell, Peter; Røttingen, John-Arne; Bärnighausen, Till

    2017-04-05

    While the number of quasi-experiments conducted by health researchers has increased in recent years, there clearly remains unrealized potential for using these methods for causal evaluation of health policies and programs globally. This article proposes five prescriptions for capturing the full value of quasi-experiments for health research. First, new funding opportunities targeting proposals that use quasi-experimental methods should be made available to a broad pool of health researchers. Second, administrative data from health programs, often amenable to quasi-experimental analysis, should be made more accessible to researchers. Third, training in quasi-experimental methods should be integrated into existing health science graduate programs to increase global capacity to use these methods. Fourth, clear guidelines for primary research and synthesis of evidence from quasi-experiments should be developed. Fifth, strategic investments should be made to continue to develop new innovations in quasi-experimental methodologies. Tremendous opportunities exist to expand the use of quasi-experimental methods to increase our understanding of which health programs and policies work and which do not. Health researchers should continue to expand their commitment to rigorous causal evaluation with quasi-experimental methods, and international institutions should increase their support for these efforts.

  19. Demand-driven biogas production by flexible feeding in full-scale - Process stability and flexibility potentials.

    PubMed

    Mauky, Eric; Weinrich, Sören; Jacobi, Hans-Fabian; Nägele, Hans-Joachim; Liebetrau, Jan; Nelles, Michael

    2017-03-11

    For future energy supply systems with high proportions from renewable energy sources, biogas plants are a promising option to supply demand-driven electricity to compensate the divergence between energy demand and energy supply by uncontrolled sources like wind and solar. Apart expanding gas storage capacity a demand-oriented feeding with the aim of flexible gas production can be an effective alternative. The presented study demonstrated a high degree of intraday flexibility (up to 50% compared to the average) and a potential for an electricity shutdown of up to 3 days (decreasing gas production by more than 60%) by flexible feeding in full-scale. Furthermore, the long-term process stability was not affected negatively due to the flexible feeding. The flexible feeding resulted in a variable rate of gas production and a dynamic progression of individual acids and the respective pH-value. In consequence, a demand-driven biogas production may enable significant savings in terms of the required gas storage volume (up to 65%) and permit far greater plant flexibility compared to constant gas production.

  20. Full Empirical Potential Curves and Improved Dissociation Energies for the X ^1Σ^+ and a ^1Π States of CH^+

    NASA Astrophysics Data System (ADS)

    Cho, Young-Sang; Le Roy, Robert

    2014-06-01

    CH^+ has been a species of interest since the dawn of molecular astrophysics,and it is an important intermediate in combustion processes. In the domain of `conventional' spectroscopy there have been a number of studies of low v' and v" portions of the A ^1Π-X ^1Σ^+ band system of various isotopologues, and Amano recently reported microwave measurements of the ground-state R(0) lines of 12CH^+, 13CH^+ and 12CD^+. used photodissociation spectroscopy to observe transitions to very high-J' tunneling-predissociation levels (shape resonances) involving v(A)=0-10, for many of which they also measured the photo-fragment kinetic energy release. More recently Hechtfischer et al. used photodissociation spectroscopy of `Feschbach resonance' levels at very high v'(A) and low J' to obtain the first direct measurement of the 12CH^+ dissociation energy with near-spectroscopic accuracy (± 1.1 cm-1). However, to date, all analyses of the data for this system had been performed using traditional band-constant or Dunham-expansion fits to data for the lowest vibrational levels, and there have been no attempts to combine the `conventional' low-v data with the high-J' and high-v' photodissociation data in a single treatment. The present work has addressed this problem by performing a Direct-Potential-Fit (DPF) analysis that obtains full analytic potential energy functions for the X ^1Σ^+ and A ^1Π states of CH^+ that are able to account for all of the available data (on average) within their uncertainties. A.E. Douglas and G. Herzberg, Astrophys. J. 94, 381 (1941). T. Amano, Astrophys. J. Lett. {716}, L1 (2010) H. Helm, P.C. Crosby, M.M. Graff and J.T. Mosley, Phys. Rev. A 25, 304 (1982) U. Hechtfischer and C. J. Williams, M. Lange, J. Linkemann, D. Schwalm, R. Wester, A. Wolf and D. Zajfman, J.Chem.Phys. 117, 8754 (2002). H.S.P. Müller, Astron. Astrophys. 514, L7 (2010)

  1. Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.

    PubMed

    Viñes, Francesc; Illas, Francesc

    2017-03-30

    The atomic and electronic structure of stoichiometric and reduced ZnO wurtzite has been studied using a periodic relativistic all electron hybrid density functional (PBE0) approach and numeric atom-centered orbital basis set with quality equivalent to aug-cc-pVDZ. To assess the importance of relativistic effects, calculations were carried out without and with explicit inclusion of relativistic effects through the zero order regular approximation. The calculated band gap is ∼0.2 eV smaller than experiment, close to previous PBE0 results including relativistic calculation through the pseudopotential and ∼0.25 eV smaller than equivalent nonrelativistic all electron PBE0 calculations indicating possible sources of error in nonrelativistic all electron density functional calculations for systems containing elements with relatively high atomic number. The oxygen vacancy formation energy converges rather fast with the supercell size, the predicted value agrees with previously hybrid density functional calculations and analysis of the electronic structure evidences the presence of localized electrons at the vacancy site with a concomitant well localized peak in the density of states ∼0.5 eV above the top of the valence band and a significant relaxation of the Zn atoms near to the oxygen vacancy. Finally, present work shows that accurate results can be obtained in systems involving large supercells containing up to ∼450 atoms using a numeric atomic-centered orbital basis set within a full all electron description including scalar relativistic effects at an affordable cost. © 2017 Wiley Periodicals, Inc.

  2. Toward Accurate Modelling of Enzymatic Reactions: All Electron Quantum Chemical Analysis combined with QM/MM Calculation of Chorismate Mutase

    NASA Astrophysics Data System (ADS)

    Ishida, Toyokazu

    2008-09-01

    To further understand the catalytic role of the protein environment in the enzymatic process, the author has analyzed the reaction mechanism of the Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM). By introducing a new computational strategy that combines all-electron QM calculations with ab initio QM/MM modelings, it was possible to simulate the molecular interactions between the substrate and the protein environment. The electrostatic nature of the transition state stabilization was characterized by performing all-electron QM calculations based on the fragment molecular orbital technique for the entire enzyme.

  3. Toward Accurate Modelling of Enzymatic Reactions: All Electron Quantum Chemical Analysis combined with QM/MM Calculation of Chorismate Mutase

    SciTech Connect

    Ishida, Toyokazu

    2008-09-17

    To further understand the catalytic role of the protein environment in the enzymatic process, the author has analyzed the reaction mechanism of the Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM). By introducing a new computational strategy that combines all-electron QM calculations with ab initio QM/MM modelings, it was possible to simulate the molecular interactions between the substrate and the protein environment. The electrostatic nature of the transition state stabilization was characterized by performing all-electron QM calculations based on the fragment molecular orbital technique for the entire enzyme.

  4. A dispersive optical model potential for nucleon induced reactions on 238U and 232Th nuclei with full coupling

    NASA Astrophysics Data System (ADS)

    Quesada, José Manuel; Soukhovitskiĩ, EfremS.; Capote, Roberto; Chiba, Satoshi

    2013-03-01

    A dispersive coupled-channel optical model potential (DCCOMP) that couples the ground-state rotational and low-lying vibrational bands of 238U and 232Th nuclei is studied. The derived DCCOMP couples almost all excited levels below 1 MeV of excitation energy of the corresponding even-even actinides. The ground state, octupole, beta, gamma, and non-axial bands are coupled. The first two isobar analogue states (IAS) populated in the quasi-elastic (p,n) reaction are also coupled in the proton induced calculation, making the potential approximately Lane consistent. The coupled-channel potential is based on a soft-rotor description of the target nucleus structure, where dynamic vibrations are considered as perturbations of the rigid rotor underlying structure. Matrix elements required to use the proposed structure model in Tamura coupled-channel scheme are derived. Calculated ratio R(U238/Th232) of the total cross-section difference to the averaged σT for 238U and 232Th nuclei is shown to be in excellent agreement with measured data.

  5. Molecular Evolutionary Analysis of ABCB5: The Ancestral Gene Is a Full Transporter with Potentially Deleterious Single Nucleotide Polymorphisms

    PubMed Central

    McGee, Kate; Lancaster, Germaine; Gold, Bert; Dean, Michael

    2011-01-01

    Background ABCB5 is a member of the ABC protein superfamily, which includes the transporters ABCB1, ABCC1 and ABCG2 responsible for causing drug resistance in cancer patients and also several other transporters that have been linked to human disease. The ABCB5 full transporter (ABCB5.ts) is expressed in human testis and its functional significance is presently unknown. Another variant of this transporter, ABCB5 beta posses a “half-transporter-like” structure and is expressed in melanoma stem cells, normal melanocytes, and other types of pigment cells. ABCB5 beta has important clinical implications, as it may be involved with multidrug resistance in melanoma stem cells, allowing these stem cells to survive chemotherapeutic regimes. Methodology/Principal Findings We constructed and examined in detail topological structures of the human ABCB5 protein and determined in-silico the cSNPs (coding single nucleotide polymorphisms) that may affect its function. Evolutionary analysis of ABCB5 indicated that ABCB5, ABCB1, ABCB4, and ABCB11 share a common ancestor, which began duplicating early in the evolutionary history of chordates. This suggests that ABCB5 has evolved as a full transporter throughout its evolutionary history. Conclusions/Significance From our in-silco analysis of cSNPs we found that a large number of non-synonymous cSNPs map to important functional regions of the protein suggesting that these SNPs if present in human populations may play a role in diseases associated with ABCB5. From phylogenetic analyses, we have shown that ABCB5 evolved as a full transporter throughout its evolutionary history with an absence of any major shifts in selection between the various lineages suggesting that the function of ABCB5 has been maintained during mammalian evolution. This finding would suggest that ABCB5 beta may have evolved to play a specific role in human pigment cells and/or melanoma cells where it is predominantly expressed. PMID:21298007

  6. Full-Thickness Excision versus Shaving by Laparoscopy for Intestinal Deep Infiltrating Endometriosis: Rationale and Potential Treatment Options

    PubMed Central

    Trovato, Maria Antonietta; Palmara, Vittorio Italo; Rapisarda, Agnese Maria Chiara; Sturlese, Emanuele; De Dominici, Rosanna; Alecci, Stefano; D'Amico, Paolo; Triolo, Onofrio

    2016-01-01

    Endometriosis is defined as the presence of endometrial mucosa (glands and stroma) abnormally implanted in locations other than the uterine cavity. Deep infiltrating endometriosis (DIE) is considered the most aggressive presentation of the disease, penetrating more than 5 mm in affected tissues, and it is reported in approximately 20% of all women with endometriosis. DIE can cause a complete distortion of the pelvic anatomy and it mainly involves uterosacral ligaments, bladder, rectovaginal septum, rectum, and rectosigmoid colon. This review describes the state of the art in laparoscopic approach for DIE with a special interest in intestinal involvement, according to recent literature findings. Our attention has been focused particularly on full-thickness excision versus shaving technique in deep endometriosis intestinal involvement. Particularly, the aim of this paper is clarifying from the clinical and methodological points of view the best surgical treatment of deep intestinal endometriosis, since there is no standard of care in the literature and in different surgical settings. Indeed, this review tries to suggest when it is advisable to manage the full-thickness excision or the shaving technique, also analyzing perioperative management, main complications, and surgical outcomes. PMID:27579309

  7. Potential of Full Waveform Airborne Laser Scanning Data for Urban Area Classification - Transfer of Classification Approaches Between Missions

    NASA Astrophysics Data System (ADS)

    Tran, G.; Nguyen, D.; Milenkovic, M.; Pfeifer, N.

    2015-04-01

    Full-waveform (FWF) LiDAR (Light Detection and Ranging) systems have their advantage in recording the entire backscattered signal of each emitted laser pulse compared to conventional airborne discrete-return laser scanner systems. The FWF systems can provide point clouds which contain extra attributes like amplitude and echo width, etc. In this study, a FWF data collected in 2010 for Eisenstadt, a city in the eastern part of Austria was used to classify four main classes: buildings, trees, waterbody and ground by employing a decision tree. Point density, echo ratio, echo width, normalised digital surface model and point cloud roughness are the main inputs for classification. The accuracy of the final results, correctness and completeness measures, were assessed by comparison of the classified output to a knowledge-based labelling of the points. Completeness and correctness between 90% and 97% was reached, depending on the class. While such results and methods were presented before, we are investigating additionally the transferability of the classification method (features, thresholds ...) to another urban FWF lidar point cloud. Our conclusions are that from the features used, only echo width requires new thresholds. A data-driven adaptation of thresholds is suggested.

  8. Mapping of chimpanzee full-length cDNAs onto the human genome unveils large potential divergence of the transcriptome.

    PubMed

    Sakate, Ryuichi; Suto, Yumiko; Imanishi, Tadashi; Tanoue, Tetsuya; Hida, Munetomo; Hayasaka, Ikuo; Kusuda, Jun; Gojobori, Takashi; Hashimoto, Katsuyuki; Hirai, Momoki

    2007-09-01

    The genetic basis of the phenotypic difference between human and chimpanzee is one of the most actively pursued issues in current genomics. Although the genomic divergence between the two species has been described, the transcriptomic divergence has not been well documented. Thus, we newly sequenced and analyzed chimpanzee full-length cDNAs (FLcDNAs) representing 87 protein-coding genes. The number of nucleotide substitutions and sites of insertions/deletions (indels) was counted as a measure of sequence divergence between the chimpanzee FLcDNAs and the human genome onto which the FLcDNAs were mapped. Difference in transcription start/termination sites (TSSs/TTSs) and alternative splicing (AS) exons was also counted as a measure of structural divergence between the chimpanzee FLcDNAs and their orthologous human transcripts (NCBI RefSeq). As a result, we found that transposons (Alu) and repetitive segments caused large indels, which strikingly increased the average amount of sequence divergence up to more than 2% in the 3'-UTRs. Moreover, 20 out of the 87 transcripts contained more than 10% structural divergence in length. In particular, two-thirds of the structural divergence was found in the 3'-UTRs, and variable transcription start sites were conspicuous in the 5'-UTRs. As both transcriptional and translational efficiency were supposed to be related to 5'- and 3'-UTR sequences, these results lead to the idea that the difference in gene regulation can be a major cause of the difference in phenotype between human and chimpanzee.

  9. All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.

    1993-01-01

    Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

  10. All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.

    1991-01-01

    Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

  11. How localized is ``local?'' Efficiency vs. accuracy of O(N) domain decomposition in local orbital based all-electron electronic structure theory

    NASA Astrophysics Data System (ADS)

    Havu, Vile; Blum, Volker; Scheffler, Matthias

    2007-03-01

    Numeric atom-centered local orbitals (NAO) are efficient basis sets for all-electron electronic structure theory. The locality of NAO's can be exploited to render (in principle) all operations of the self-consistency cycle O(N). This is straightforward for 3D integrals using domain decomposition into spatially close subsets of integration points, enabling critical computational savings that are effective from ˜tens of atoms (no significant overhead for smaller systems) and make large systems (100s of atoms) computationally feasible. Using a new all-electron NAO-based code,^1 we investigate the quantitative impact of exploiting this locality on two distinct classes of systems: Large light-element molecules [Alanine-based polypeptide chains (Ala)n], and compact transition metal clusters. Strict NAO locality is achieved by imposing a cutoff potential with an onset radius rc, and exploited by appropriately shaped integration domains (subsets of integration points). Conventional tight rc<= 3å have no measurable accuracy impact in (Ala)n, but introduce inaccuracies of 20-30 meV/atom in Cun. The domain shape impacts the computational effort by only 10-20 % for reasonable rc. ^1 V. Blum, R. Gehrke, P. Havu, V. Havu, M. Scheffler, The FHI Ab Initio Molecular Simulations (aims) Project, Fritz-Haber-Institut, Berlin (2006).

  12. 4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra

    NASA Astrophysics Data System (ADS)

    Amador, Davi H. T.; de Oliveira, Heibbe C. B.; Sambrano, Julio R.; Gargano, Ricardo; de Macedo, Luiz Guilherme M.

    2016-10-01

    A prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (≈181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra.

  13. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

    NASA Astrophysics Data System (ADS)

    Knuth, Franz; Carbogno, Christian; Atalla, Viktor; Blum, Volker; Scheffler, Matthias

    2015-05-01

    We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semi-local approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is included. In this work, we discuss the details of the implementation including the numerical corrections for sparse integrations grids which allow to produce accurate results. We validate the implementation for a variety of test cases by comparing to strain derivatives performed via finite differences. Additionally, we include the detailed definition of the overlapping atom-centered integration formalism used in this work to obtain total energies and their derivatives.

  14. All-electron first-principles GW+Bethe-Salpeter calculation for optical absorption spectra of sodium clusters

    SciTech Connect

    Noguchi, Yoshifumi; Ohno, Kaoru

    2010-04-15

    The optical absorption spectra of sodium clusters (Na{sub 2n}, n{<=} 4) are calculated by using an all-electron first-principles GW+Bethe-Salpeter method with the mixed-basis approach within the Tamm-Dancoff approximation. In these small systems, the excitonic effect strongly affects the optical properties due to the confinement of exciton in the small system size. The present state-of-the-art method treats the electron-hole two-particle Green's function by incorporating the ladder diagrams up to the infinite order and therefore takes into account the excitonic effect in a good approximation. We check the accuracy of the present method by comparing the resulting spectra with experiments. In addition, the effect of delocalization in particular in the lowest unoccupied molecular orbital in the GW quasiparticle wave function is also discussed by rediagonalizing the Dyson equation.

  15. TranAir: A full-potential, solution-adaptive, rectangular grid code for predicting subsonic, transonic, and supersonic flows about arbitrary configurations. User's manual

    NASA Technical Reports Server (NTRS)

    Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.

    1992-01-01

    The TranAir computer program calculates transonic flow about arbitrary configurations at subsonic, transonic, and supersonic freestream Mach numbers. TranAir solves the nonlinear full potential equations subject to a variety of boundary conditions modeling wakes, inlets, exhausts, porous walls, and impermeable surfaces. Regions with different total temperature and pressure can be represented. The user's manual describes how to run the TranAir program and its graphical support programs.

  16. Full-dimensional diabatic potential energy surfaces including dissociation: The {sup 2}E{sup ″} state of NO{sub 3}

    SciTech Connect

    Eisfeld, Wolfgang; Vieuxmaire, Olivier; Viel, Alexandra

    2014-06-14

    A scheme to produce accurate full-dimensional coupled diabatic potential energy surfaces including dissociative regions and suitable for dynamical calculations is proposed. The scheme is successfully applied to model the two-sheeted surface of the {sup 2}E{sup ″} state of the NO{sub 3} radical. An accurate potential energy surface for the NO{sub 3}{sup −} anion ground state is developed as well. Both surfaces are based on high-level ab initio calculations. The model consists of a diabatic potential matrix, which is expanded to higher order in terms of symmetry polynomials of symmetry coordinates. The choice of coordinates is key for the accuracy of the obtained potential energy surfaces and is discussed in detail. A second central aspect is the generation of reference data to fit the expansion coefficients of the model for which a stochastic approach is proposed. A third ingredient is a new and simple scheme to handle problematic regions of the potential energy surfaces, resulting from the massive undersampling by the reference data unavoidable for high-dimensional problems. The final analytical diabatic surfaces are used to compute the lowest vibrational levels of NO{sub 3}{sup −} and the photo-electron detachment spectrum of NO{sub 3}{sup −} leading to the neutral radical in the {sup 2}E{sup ″} state by full dimensional multi-surface wave-packet propagation for NO{sub 3} performed using the Multi-Configuration Time Dependent Hartree method. The achieved agreement of the simulations with available experimental data demonstrates the power of the proposed scheme and the high quality of the obtained potential energy surfaces.

  17. "Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O.

    PubMed

    Qu, Chen; Conte, Riccardo; Houston, Paul L; Bowman, Joel M

    2015-03-28

    The potential energy surface of the methane-water dimer is represented as the sum of a new intrinsic two-body potential energy surface and pre-existing intramolecular potentials for the monomers. Different fits of the CH4-H2O intrinsic two-body energy are reported. All these fits are based on 30 467 ab initio interaction energies computed at CCSD(T)-F12b/haTZ (aug-cc-pVTZ for C and O, cc-pVTZ for H) level of theory. The benchmark fit is a full-dimensional, permutationally-invariant analytical representation with root-mean-square (rms) fitting error of 3.5 cm(-1). Two other computationally more efficient two-body potentials are also reported, albeit with larger rms fitting errors. Of these a compact permutationally invariant fit is shown to be the best one in combining precision and speed of evaluation. An intrinsic two-body dipole moment surface is also obtained, based on MP2/haTZ expectation values, with an rms fitting error of 0.002 au. As with the potential, this dipole moment surface is combined with existing monomer ones to obtain the full surface. The vibrational ground state of the dimer and dissociation energy, D0, are determined by diffusion Monte Carlo calculations, and MULTIMODE calculations are performed for the IR spectrum of the intramolecular modes. The relative accuracy of the different intrinsic two-body potentials is analyzed by comparing the energetics and the harmonic frequencies of the global minimum well, and the maximum impact parameter employed in a sample methane-water scattering calculation.

  18. Full-scale in-line hydrolysis and simulation for potential energy and resource savings in activated sludge--a case study.

    PubMed

    Hey, Tobias; Jönsson, Karin; Jansen, Jes la Cour

    2012-01-01

    The potential effects of altering primary settlers during biological in-line hydrolysis and converting a nitrifying activated sludge process into a partial pre-denitrification process for the purpose of resource conservation were evaluated. A full-scale primary sludge hydrolysis experiment was performed at a wastewater treatment plant and implemented in a dynamic modelling tool based on ASM2d. The full-scale hydrolysis experiment achieved a volatile fatty acid (VFA) production of 43 g COD(HAc) x m(-3) with no release of ammonium. Additional nitrogen removal of 44 t N x a(-1) was simulated, and the produced hydrolysate was able to replace 50% of the annual ethanol usage. Furthermore, 196 MWh of electricity per annum could be saved through the reduction of ethanol production and the optimization of the operation strategy of the activated sludge tank by operating a different number of anoxic zones.

  19. All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction.

    PubMed

    Ishida, Toyokazu; Fedorov, Dmitri G; Kitaura, Kazuo

    2006-01-26

    To elucidate the catalytic power of enzymes, we analyzed the reaction profile of Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM) by all electron quantum chemical calculations using the fragment molecular orbital (FMO) method. To the best of our knowledge, this is the first report of ab initio-based quantum chemical calculations of the entire enzyme system, where we provide a detailed analysis of the catalytic factors that accomplish transition-state stabilization (TSS). FMO calculations deliver an ab initio-level estimate of the intermolecular interaction between the substrate and the amino acid residues of the enzyme. To clarify the catalytic role of Arg90, we calculated the reaction profile of the wild-type BsCM as well as Lys90 and Cit90 mutant BsCMs. Structural refinement and the reaction path determination were performed at the ab initio QM/MM level, and FMO calculations were applied to the QM/MM refined structures. Comparison between three types of reactions established two collective catalytic factors in the BsCM reaction: (1) the hydrogen bonds connecting the Glu78-Arg90-substrate cooperatively control the stability of TS relative to the ES complex and (2) the positive charge on Arg90 polarizes the substrate in the TS region to gain more electrostatic stabilization.

  20. All-electronic droplet generation on-chip with real-time feedback control for EWOD digital microfluidics.

    PubMed

    Gong, Jian; Kim, Chang-Jin C J

    2008-06-01

    Electrowetting-on-dielectric (EWOD) actuation enables digital (or droplet) microfluidics where small packets of liquids are manipulated on a two-dimensional surface. Due to its mechanical simplicity and low energy consumption, EWOD holds particular promise for portable systems. To improve volume precision of the droplets, which is desired for quantitative applications such as biochemical assays, existing practices would require near-perfect device fabrication and operation conditions unless the droplets are generated under feedback control by an extra pump setup off of the chip. In this paper, we develop an all-electronic (i.e., no ancillary pumping) real-time feedback control of on-chip droplet generation. A fast voltage modulation, capacitance sensing, and discrete-time PID feedback controller are integrated on the operating electronic board. A significant improvement is obtained in the droplet volume uniformity, compared with an open loop control as well as the previous feedback control employing an external pump. Furthermore, this new capability empowers users to prescribe the droplet volume even below the previously considered minimum, allowing, for example, 1 : x (x < 1) mixing, in comparison to the previously considered n : m mixing (i.e., n and m unit droplets).

  1. ALL-ELECTRONIC DROPLET GENERATION ON-CHIP WITH REAL-TIME FEEDBACK CONTROL FOR EWOD DIGITIAL MICROFLUIDICS

    PubMed Central

    Gong, Jian; Kim, Chang-Jin “CJ”

    2009-01-01

    Electrowetting-on-dielectric (EWOD) actuation enables digital (or droplet) microfluidics where small packets of liquids are manipulated on a two-dimensional surface. Due to its mechanical simplicity and low energy consumption, EWOD holds particular promise for portable systems. To improve volume precision of the droplets, which is desired for quantitative applications such as biochemical assays, existing practices would require near-perfect device fabricaion and operation conditions unless the droplets are generated under feedback control by an extra pump setup off of the chip. In this paper, we develop an all-electronic (i.e., no ancillary pumping) real-time feedback control of on-chip droplet generation. A fast voltage modulation, capacitance sensing, and discrete-time PID feedback controller are integrated on the operating electronic board. A significant improvement is obtained in the droplet volume uniformity, compared with an open loop control as well as the previous feedback control employing an external pump. Furthermore, this new capability empowers users to prescribe the droplet volume even below the previously considered minimum, allowing, for example, 1:x (x < 1) mixing, in comparison to the previously considered n:m mixing (i.e., n and m unit droplets). PMID:18497909

  2. Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

    NASA Astrophysics Data System (ADS)

    Blum, Volker

    This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

  3. Bidirectional effect of magnetic field on electronic thermal transport of metals from all-electron first-principles calculations

    NASA Astrophysics Data System (ADS)

    Yang, Jia-Yue; Yue, Sheng-Ying; Hu, Ming

    2016-12-01

    Considerable discussions have occurred about the critical role played by free electrons in the transport of heat in pure metals. In principle, any environment that can influence the dynamical behaviors of electrons would have impact on electronic thermal conductivity (κel) of metals. Over the past decades, significant progress and comprehensive understanding have been gained from theoretical, as well as experimental, investigations by taking into account the effects of various conditions, typically temperature, impurities, strain, dimensionality, interface, etc. However, the effect of external magnetic field has received less attention. In this paper, the magnetic-field dependence of electron-phonon scattering, the electron's lifetime, and κel of representative metals (Al, Ni, and Nb) are investigated within the framework of all-electron spin-density functional theory. For Al and Ni, the induced magnetization vector field and difference in electron density under external magnetic-field aggregate toward the center of unit cell, leading to the enhanced electron-phonon scattering, the damped electron's lifetime, and thus the reduced κel. On the contrary, for Nb with strong intrinsic electron-phonon interaction, the electron's lifetime and κel slightly increase as external magnetic field is enhanced. This is mainly attributed to the separately distributed magnetization vector field and difference in electron density along the corner of unit cell. This paper sheds light on the origin of influence of external magnetic field on κel for pure metals and offers a new route for robust manipulation of electronic thermal transport via applying external magnetic field.

  4. Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations

    NASA Astrophysics Data System (ADS)

    Motamarri, Phani; Gavini, Vikram; Bhattacharya, Kaushik; Ortiz, Michael

    2017-01-01

    We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing the occupied eigenspace into a core subspace, spanned by the core eigenfunctions, and its complement, the valence subspace, and thereby enables an efficient computation of the Fermi-operator expansion by reducing the expansion to the valence-subspace projected Kohn-Sham Hamiltonian. The key ideas used in our approach are as follows: (i) employ Chebyshev filtering to compute a subspace containing the occupied states followed by a localization procedure to generate nonorthogonal localized functions spanning the Chebyshev-filtered subspace; (ii) compute the Kohn-Sham Hamiltonian projected onto the valence subspace; (iii) employ Fermi-operator expansion in terms of the valence-subspace projected Hamiltonian to compute the density matrix, electron density, and band energy. We demonstrate the accuracy and performance of the method on benchmark materials systems involving silicon nanoclusters up to 1330 electrons, a single gold atom, and a six-atom gold nanocluster. The benchmark studies on silicon nanoclusters revealed a staggering fivefold reduction in the Fermi-operator expansion polynomial degree by using the spectrum-splitting approach for accuracies in the ground-state energies of ˜10-4Ha/atom with respect to reference calculations. Further, numerical investigations on gold suggest that spectrum splitting is indispensable to achieve meaningful accuracies, while employing Fermi-operator expansion.

  5. Accurate heat of formation for fully hydrided LaNi5 via the all-electron FLAPW approach

    NASA Astrophysics Data System (ADS)

    Zhao, Yu-Jun; Freeman, A. J.

    2003-03-01

    It is known that the theoretical/computational determination of the heat of formation for La_2Ni_10H_14, Δ H_f, is overestimated theoretically by 50% or more when a pseudopotential approach is employed.(Tatsumi et al), PRB 64, 184105(2001) Does this signify a failure of first-principles total energy calculations? Here, we employ the full-potential linearized augmented plane wave (FLAPW) method(Wimmer, Krakauer, Weinert, and Freeman, PRB 24), 864 (1981). within both the generalized gradient approximation (GGA) and the localized density approximation (LDA), with a highly precise treatment of the total energy of H2 molecule due to its critical role in the calculation of Δ H_f. The calculated Δ Hf (-31.1 KJ/mol-H_2) and geometry structure within GGA are in excellent agreement with experiment ( ˜ -32 KJ/mol-H_2). While LDA calculations underestimate the volume of LaNi5 by 10.4%, the final value of Δ Hf (-31.2 KJ/mol-H_2) is also in excellent agreement with experiment. These results show the success rather than failure of first-principles calculations. The electronic properties indicate that charge transfer from the interstitial region to the H atoms stabilizes the fully hydrided LaNi_5.

  6. Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

    NASA Astrophysics Data System (ADS)

    Li, Jun; Guo, Hua

    2015-12-01

    A globally accurate full-dimensional potential energy surface (PES) for the OH + CH4 → H2O + CH3 reaction is developed using the permutation invariant polynomial-neural network approach based on ˜135 000 points at the level of correlated coupled cluster singles, doubles, and perturbative triples level with the augmented correlation consistent polarized valence triple-zeta basis set. The total root mean square fitting error is only 3.9 meV or 0.09 kcal/mol. This PES is shown to reproduce energies, geometries, and harmonic frequencies of stationary points along the reaction path. Kinetic and dynamical calculations on the PES indicated a good agreement with the available experimental data.

  7. Results of the integration of a transonic full-potential analysis program with a free-wake lifting-line program for hovering rotors

    NASA Technical Reports Server (NTRS)

    Chung, Song-Young

    1987-01-01

    The hovering performance predictions of the TFAR1 and OPLIN codes and the experimental data are discussed. The TFAR1 program solves the full-potential equation in a rotor-fixed coordinate system by use of the line relaxation method. The OPLIN program calculates the positions of wake vortices and rotor performance using the influence-coefficient-and-lifing-line method. The two programs are combined by adding the induced velocities from the OPLIN code to the near flow-field of the rotor from the TFAR1 code. Results show that the TFAR1 program converges better with the downwash-coupling method than the twist correction method to include the wake downwash.

  8. A full-dimension intra- and inter-molecular ab initio potential energy surface and predicted infrared spectra for H2O-He

    NASA Astrophysics Data System (ADS)

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui

    2016-12-01

    A full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H2O-He, which explicitly incorporates dependence on the intra-molecular (Q1,Q2,Q3) normal-mode coordinates of the H2O monomer has been calculated in this work. In addition, three analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v1,v2,v3) = (0, 0, 0), (0, 0, 1) and (0, 1, 0) states of H2O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 578 points has root-mean-square (rms) deviation smaller than 0.1 cm-1, and required only 53 parameters. With the 3D PESs of the H2O-He dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. The rovibrational spectra and their relative intensities for the H2O-He complex have been predicted for the first time.

  9. Effects of coal combustion residues on survival, antioxidant potential, and genotoxicity resulting from full-lifecycle exposure of grass shrimp (Palaemonetes pugio Holthius).

    PubMed

    Kuzmick, Danika M; Mitchelmore, Carys L; Hopkins, William A; Rowe, Christopher L

    2007-02-01

    Coal combustion residues (CCRs), largely derived from coal-fired electrical generation, are rich in numerous trace elements that have the potential to induce sublethal effects including oxidative stress, alterations in antioxidant status and DNA single strand breaks (SSB). CCRs are frequently discharged into natural and man-made aquatic systems. As the effects of CCRs have received relatively little attention in estuarine systems, the estuarine grass shrimp, Palaemonetes pugio, was chosen for this study. Grass shrimp were exposed in the laboratory to CCR-enriched sediments and food over a full life cycle. Survival to metamorphosis was significantly reduced in CCR-exposed larvae (17+/-4 versus 70+/-13% in the controls) but not in the juveniles or adults. The COMET assay, a general but sensitive assay for genotoxicity, was used to quantify DNA SSB in the adults. Total antioxidant potential was examined to assess the overall antioxidant scavenging capacity of CCR-exposed and non-exposed adult grass shrimp. Grass shrimp exposed to CCR significantly accumulated selenium and cadmium compared to unexposed shrimp, although an inverse relationship was seen for mercury accumulation. Chronic CCR exposure caused DNA SSB in hepatopancreas cells, as evidenced by the significantly increased percent tail DNA, tail moment, and tail length as compared to reference shrimp. However, no significant difference was observed in total antioxidant potential. Our findings suggest that genotoxicity may be an important mode of toxicity of CCR, and that DNA SSB may serve as a useful biomarker of exposure and effect of this very common, complex waste stream.

  10. The Origins of - and Inter-Molecular Vibrational Couplings: a Case Study of H_2O-Ar on Full and Reduced-Dimensional Potential Energy Surface

    NASA Astrophysics Data System (ADS)

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui

    2016-06-01

    The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H_2O-Ar, which explicitly incorporates interdependence on the intramolecular normal-mode coordinates of the H_2O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (νb{1},νb{2},νb{3})=(0,0,0),(0,0,1),(1,0,0),(0,1,0) states of H_2O to the three-dimensional Morse/long-range potential function. The resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with RMS discrepancies smaller than 0.02 wn for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H_2O in H_2O-Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there is clear spectroscopic evidence of intra- and intermolecular vibrational couplings. J. Chem. Phys., 144, 014301 (2016)

  11. Large-scale all-electron density functional theory calculations using an enriched finite-element basis

    NASA Astrophysics Data System (ADS)

    Kanungo, Bikash; Gavini, Vikram

    2017-01-01

    We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that are constructed from the solution of the Kohn-Sham (KS) problem for single atoms. We term these numerical basis functions as enrichment functions, and the resultant basis as the enriched finite element basis. The compact support for the enrichment functions is obtained by using smooth cutoff functions, which enhances the conditioning and maintains the locality of the enriched finite element basis. The integrals involved in the evaluation of the discrete KS Hamiltonian and overlap matrix in the enriched finite element basis are computed using an adaptive quadrature grid that is constructed based on the characteristics of enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by using a blockwise matrix inversion in conjunction with special reduced-order quadrature rules, which is required to transform the discrete Kohn-Sham problem to a standard eigenvalue problem. Finally, we solve the resulting standard eigenvalue problem, in each self-consistent field iteration, by using a Chebyshev polynomial based filtering technique to compute the relevant eigenspectrum. We demonstrate the accuracy, efficiency, and parallel scalability of the proposed method on semiconducting and heavy-metallic systems of various sizes, with the largest system containing 8694 electrons. We obtain accuracies in the ground-state energies that are ˜1 mHa with reference ground-state energies employing classical finite element as well as Gaussian basis sets. Using the proposed formulation based on enriched finite element basis, for accuracies commensurate with chemical accuracy, we observe a staggering 50 -300 -fold reduction in the overall computational time when compared to classical finite element basis. Further, we find a

  12. Search of truncation of (N-1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approach.

    PubMed

    Adhikari, Kalipada; Chattopadhyay, Sudip; De, Barin Kumar; Sharma, Amitava; Nath, Ranendu Kumar; Sinha, Dhiman

    2013-06-05

    A valence-universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP-VUMRCC method, unlike the traditional VUMRCC theory, allows divergence-free homing-in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N-1) electron basis manifold involving virtual functions such as 2h-p and 3h-2p by different energy thresholds varying from 5 to 15 a.u. with 1 a.u. intervals as well as thresholds such as 20, 25, and 30 a.u. have been carefully looked into. Cutoff at around 25 a.u. turns out to be an optimal threshold. Molecules such as C2H4 and C2H2 (X = D,T), and N2 and CO (X = D,T,Q) with Dunning's cc-pVXZ bases have been investigated to determine all main and 2h-p shake-up and 3h-2p double shake-up satellite IPs. We believe that the present work will pave the way to a wider application of the method by providing main and satellite IPs for some problematic N-electron closed shell systems.

  13. A Full-Potential Linearized Augmented Plane-Wave Method for Calculating Transport Properties: Application to Fe/MgO/Fe Tunnel Junctions

    NASA Astrophysics Data System (ADS)

    Bluegel, Stefan

    2005-03-01

    In order to calculate on the basis of the single particle picture as provided by the density-functional theory (DFT), the spin-dependent tunneling through barriers and interfaces of materials with increasing chemical and structural complexity, an extention of the full-potential linearized augmented plane- wave method (FLAPW) as realized in the FLEUR code is introduced. The volume in which the electrons scatter is sandwiched between two semi-infinite leads. The leads and the scattering volume are described by an embedding Green function formalism. Different scenarios of electron transport such as sequential and coherent tunneling is formulated and will be compared. Several applications will be presented. The method is used to understand the spin-polarized scanning tunneling microscope. For a three- layer heterosystem SrRuO3/SrTiO3/SrRuO3, the effect of different orbital characters of the states at the Fermi level on the tunneling conductance was investigated. The main focus is on the Fe/MgO/Fe system for which we show that very small changes at the interface can have drastic effects on the conductance.

  14. Occurrence, distribution, and potential influencing factors of sewage sludge components derived from nine full-scale wastewater treatment plants of Beijing, China.

    PubMed

    Wang, Xu; Li, Meiyan; Liu, Junxin; Qu, Jiuhui

    2016-07-01

    Millions of tons of waste activated sludge (WAS) produced from biological wastewater treatment processes cause severe adverse environmental consequences. A better understanding of WAS composition is thus very critical for sustainable sludge management. In this work, the occurrence and distribution of several fundamental sludge constituents were explored in WAS samples from nine full-scale wastewater treatment plants (WWTPs) of Beijing, China. Among all the components investigated, active heterotrophic biomass was dominant in the samples (up to 9478mg/L), followed by endogenous residues (6736mg/L), extracellular polymeric substances (2088mg/L), and intracellular storage products (464mg/L) among others. Moreover, significant differences (p<0.05) were observed in composition profiles of sludge samples among the studied WWTPs. To identify the potential parameters affecting the variable fractions of sludge components, wastewater source as well as design and operational parameters of WWTPs were studied using statistical methods. The findings indicated that the component fraction of sewage sludge depends more on wastewater treatment alternatives than on wastewater characteristics among other parameters. A principal component analysis was conducted, which further indicated that there was a greater proportion of residual inert biomass in the sludge produced by the combined system of the conventional anaerobic/anoxic/oxic process and a membrane bioreactor. Additionally, a much longer solids retention time was also found to influence the sludge composition and induce an increase in both endogenous inert residues and extracellular polymeric substances in the sludge.

  15. The Bacterial Communities of Full-Scale Biologically Active, Granular Activated Carbon Filters Are Stable and Diverse and Potentially Contain Novel Ammonia-Oxidizing Microorganisms

    PubMed Central

    Hope Wilkinson, Katheryn; Strait, Jacqueline M.; Hozalski, Raymond M.; Sadowksy, Michael J.; Hamilton, Matthew J.

    2015-01-01

    The bacterial community composition of the full-scale biologically active, granular activated carbon (BAC) filters operated at the St. Paul Regional Water Services (SPRWS) was investigated using Illumina MiSeq analysis of PCR-amplified 16S rRNA gene fragments. These bacterial communities were consistently diverse (Shannon index, >4.4; richness estimates, >1,500 unique operational taxonomic units [OTUs]) throughout the duration of the 12-month study period. In addition, only modest shifts in the quantities of individual bacterial populations were observed; of the 15 most prominent OTUs, the most highly variable population (a Variovorax sp.) modulated less than 13-fold over time and less than 8-fold from filter to filter. The most prominent population in the profiles was a Nitrospira sp., representing 13 to 21% of the community. Interestingly, very few of the known ammonia-oxidizing bacteria (AOB; <0.07%) and no ammonia-oxidizing Archaea were detected in the profiles. Quantitative PCR of amoA genes, however, suggested that AOB were prominent in the bacterial communities (amoA/16S rRNA gene ratio, 1 to 10%). We conclude, therefore, that the BAC filters at the SPRWS potentially contained significant numbers of unidentified and novel ammonia-oxidizing microorganisms that possess amoA genes similar to those of previously described AOB. PMID:26209671

  16. TranAir: A full-potential, solution-adaptive, rectangular grid code for predicting subsonic, transonic, and supersonic flows about arbitrary configurations. Theory document

    NASA Technical Reports Server (NTRS)

    Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.

    1992-01-01

    A new computer program, called TranAir, for analyzing complex configurations in transonic flow (with subsonic or supersonic freestream) was developed. This program provides accurate and efficient simulations of nonlinear aerodynamic flows about arbitrary geometries with the ease and flexibility of a typical panel method program. The numerical method implemented in TranAir is described. The method solves the full potential equation subject to a set of general boundary conditions and can handle regions with differing total pressure and temperature. The boundary value problem is discretized using the finite element method on a locally refined rectangular grid. The grid is automatically constructed by the code and is superimposed on the boundary described by networks of panels; thus no surface fitted grid generation is required. The nonlinear discrete system arising from the finite element method is solved using a preconditioned Krylov subspace method embedded in an inexact Newton method. The solution is obtained on a sequence of successively refined grids which are either constructed adaptively based on estimated solution errors or are predetermined based on user inputs. Many results obtained by using TranAir to analyze aerodynamic configurations are presented.

  17. The Bacterial Communities of Full-Scale Biologically Active, Granular Activated Carbon Filters Are Stable and Diverse and Potentially Contain Novel Ammonia-Oxidizing Microorganisms.

    PubMed

    LaPara, Timothy M; Hope Wilkinson, Katheryn; Strait, Jacqueline M; Hozalski, Raymond M; Sadowksy, Michael J; Hamilton, Matthew J

    2015-10-01

    The bacterial community composition of the full-scale biologically active, granular activated carbon (BAC) filters operated at the St. Paul Regional Water Services (SPRWS) was investigated using Illumina MiSeq analysis of PCR-amplified 16S rRNA gene fragments. These bacterial communities were consistently diverse (Shannon index, >4.4; richness estimates, >1,500 unique operational taxonomic units [OTUs]) throughout the duration of the 12-month study period. In addition, only modest shifts in the quantities of individual bacterial populations were observed; of the 15 most prominent OTUs, the most highly variable population (a Variovorax sp.) modulated less than 13-fold over time and less than 8-fold from filter to filter. The most prominent population in the profiles was a Nitrospira sp., representing 13 to 21% of the community. Interestingly, very few of the known ammonia-oxidizing bacteria (AOB; <0.07%) and no ammonia-oxidizing Archaea were detected in the profiles. Quantitative PCR of amoA genes, however, suggested that AOB were prominent in the bacterial communities (amoA/16S rRNA gene ratio, 1 to 10%). We conclude, therefore, that the BAC filters at the SPRWS potentially contained significant numbers of unidentified and novel ammonia-oxidizing microorganisms that possess amoA genes similar to those of previously described AOB.

  18. Ab initio full-potential study of mechanical properties and magnetic phase stability of californium monopnictides (CfN and CfP)

    NASA Astrophysics Data System (ADS)

    Amari, S.; Bouhafs, B.

    2016-09-01

    Based on the first-principles methods, the structural, elastic, electronic, properties and magnetic ordering of californium monopnictides CfX (X = P) have been studied using the full-potential augmented plane wave plus local orbitals (FP-L/APW + lo) method within the framework of density functional theory (DFT). The electronic exchange correlation energy is described by generalized gradient approximation GGA and GGA+U (U is the Hubbard correction). The GGA+U method is applied to the rare-earth 5f states. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii. The elastic properties of the studied compounds are only investigated in the most stable calculated phase. In order to gain further information, we have calculated Young's modulus, shear modulus, anisotropy factor and Kleinman parameter by the aid of the calculated elastic constants. The results mainly show that californium monopnictides CfX (X = P) have an antiferromagnetic spin ordering. Density of states (DOS) and charge densities for both compounds are also computed in the NaCl (B1) structure.

  19. Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH4 Molecule and Accurate First-Principle Rotationally Resolved Intensity Predictions in the Infrared.

    PubMed

    Nikitin, A V; Rey, M; Rodina, A; Krishna, B M; Tyuterev, Vl G

    2016-11-17

    Nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19 882 points. PES analytical representation is determined as an expansion in nonlinear symmetry adapted products of orthogonal and internal coordinates involving 340 parameters up to eighth order. Minor empirical refinement of the equilibrium geometry and of four quadratic parameters of the PES computed at the CCSD(T)/aug-cc-pVQZ-DK level of the theory yielded the accuracy below 1 cm(-1) for all experimentally known vibrational band centers of five stable isotopologues of (70)GeH4, (72)GeH4, (73)GeH4, (74)GeH4, and (76)GeH4 up to 8300 cm(-1). The optimized equilibrium bond re = 1.517 594 Å is very close to best ab initio values. Rotational energies up to J = 15 are calculated using potential expansion in normal coordinate tensors with maximum errors of 0.004 and 0.0006 cm(-1) for (74)GeH4 and (76)GeH4. The DMS analytical representation is determined through an expansion in symmetry-adapted products of internal nonlinear coordinates involving 967 parameters up to the sixth order. Vibration-rotation line intensities of five stable germane isotopologues were calculated from purely ab initio DMS using nuclear motion variational calculations with a full account of the tetrahedral symmetry of the molecules. For the first time a good overall agreement of main absorption features with experimental rotationally resolved Pacific Northwest National Laboratory spectra was achieved in the entire range of 700-5300 cm(-1). It was found that very accurate description of state-dependent isotopic shifts is mandatory to correctly describe complex patterns of observed spectra at natural isotopic abundance resulting from the superposition of five stable isotopologues. The data obtained in this work will be made available through the TheoReTS information system.

  20. An accurate full-dimensional potential energy surface for H–Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption

    SciTech Connect

    Janke, Svenja M.; Auerbach, Daniel J.; Kandratsenka, Alexander; Wodtke, Alec M.

    2015-09-28

    We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H–Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

  1. Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube

    NASA Astrophysics Data System (ADS)

    Mokrousov, Y.; Bihlmayer, G.; Blügel, S.

    2005-07-01

    We present an implementation of the full-potential linearized augmented plane-wave (FLAPW) method for carrying out ab initio calculations of the ground state electronic properties of (magnetic) metallic nanowires and nanotubes based on the density-functional theory (DFT). The method is truly one-dimensional, uses explicitly a wire geometry and is realized as an extension of the FLEUR code. It includes a wide variety of chiral symmetries known for tubular and other one-dimensional systems. A comparative study shows that in this geometry computations are considerably faster than the widely used supercell approach. The method was applied to some typical model structures explored in the field of nanospintronics: the gold nanowire Au(6,0), the free-standing Fe monowire, and the hybrid structure Fe@Au(6,0). Their atomic structures are determined by total energy minimization and force calculations. We calculated the magnetic properties including the magnetocrystalline anisotropy energies, the band structures, and densities of states in these systems using the local density approximation (LDA) and the generalized gradient approximation (GGA) to the DFT. The results agree nicely with the data available in the literature. We found that Fe wires are ferromagnetic and are prone to a Peierls dimerization. The Fe filled gold nanotube shows a large negative spin polarization at the Fermi level, which makes this structure a possible candidate for spin-dependent transport applications in the field of spintronics. The Au tube encasing the Fe wire changes the magnetization direction of the Fe wire and increases the magnetocrystalline anisotropy energy by an order of magnitude.

  2. Effect of the electrostatic surface potential on the oligomerization of full-length human recombinant prion protein at single-molecule level

    NASA Astrophysics Data System (ADS)

    Wang, Bin; Lou, Zhichao; Zhang, Haiqian; Xu, Bingqian

    2016-03-01

    The electrostatic surface potential (ESP) of prion oligomers has critical influences on the aggregating processes of the prion molecules. The atomic force microscopy (AFM) and structural simulation were combined to investigate the molecular basis of the full-length human recombinant prion oligomerization on mica surfaces. The high resolution non-intrusive AFM images showed that the prion oligomers formed different patterns on mica surfaces at different buffer pH values. The basic binding units for the large oligomers were determined to be prion momoners (Ms), dimers (Ds), and trimers (Ts). The forming of the D and T units happened through the binding of hydrophobic β-sheets of the M units. In contrast, the α-helices of these M, D, and T units were the binding areas for the formation of large oligomers. At pH 4.5, the binding units M, D, and T showed clear polarized ESP distributions on the surface domains, while at pH 7.0, they showed more evenly distributed ESPs. Based on the conformations of oligomers observed from AFM images, the D and T units were more abundantly on mica surface at pH 4.5 because the ESP re-distribution of M units helped to stabilize these larger oligomers. The amino acid side chains involved in the binding interfaces were stabilized by hydrogen bonds and electrostatic interactions. The detailed analysis of the charged side chains at pH 4.5 indicated that the polarized ESPs induced the aggregations among M, D, and T to form larger oligomers. Therefore, the hydrogen bonds and electrostatic interactions worked together to form the stabilized prion oligomers.

  3. An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.

    PubMed

    Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander

    2015-09-28

    We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

  4. ``If it's not on the Web, it doesn't exist at all'': Electronic Information Resources -- Myth and Reality

    NASA Astrophysics Data System (ADS)

    Stevens-Rayburn, Sarah; Bouton, Ellen N.

    In this paper, we review the current status of astronomical research via electronic means, with an eye towards separating the hype from the hypothetical in hopes of revealing the actual state of affairs. We will review both anecdotal and scholarly work aimed at documenting the state of research using the World Wide Web and demonstrate that although there is enormous potential in electronic research, much of that potential is as yet unrealized. In addition, especially in astronomy, a significant amount of material is not (yet) available electronically and likely will never be. Finally, we will point out the potential danger of a looming paradigm shift in the way astronomers conduct research and the possible consequences thereof. \\end{abstract}

  5. Algorithms for calculating the leading quantum electrodynamics P(1/r 3) correction with all-electron molecular explicitly correlated Gaussians

    NASA Astrophysics Data System (ADS)

    Stanke, Monika; Jurkowski, Jacek; Adamowicz, Ludwik

    2017-03-01

    Algorithms for calculating the quantum electrodynamics Araki–Sucher correction for n-electron explicitly correlated molecular Gaussian functions with shifted centers are derived and implemented. The algorithms are tested in calculations concerning the H2 molecule and applied in ground-state calculations of LiH and {{{H}}}3+ molecules. The implementation will significantly increase the accuracy of the calculations of potential energy surfaces of small diatomic and triatomic molecules and their rovibrational spectra.

  6. A robust quasi-simultaneous interaction method for a full potential flow with a boundary layer with application to wing/body configurations

    NASA Technical Reports Server (NTRS)

    Vanderwees, A. J.; Vanmuijden, J.

    1992-01-01

    The MATRICS flow solver calculates the inviscid transonic potential flow about a wing/body semi-configuration. At present, work is in progress to extend MATRICS to take viscous effects into account through coupling with a boundary layer solver. This solver, MATRICS-V, is based on robust calculation methods for the boundary layer, the outer wing flow and their interaction. MATRICS-V is intended for (inverse) design purposes. The boundary layer and wake are based on an integral formulation of the unsteady first order boundary layer equations, the inviscid method is the existing MATRICS potential flow solver, and the interaction algorithm is of the quasi-simultaneous type. The paper gives a progress report on the coupled potential-flow boundary-layer method for transonic wing/body configurations.

  7. All-electron KKR Calculations for Metallic Systems with Thousands of Atoms Per Cell via Sparse Matrix Iterative Solvers

    NASA Astrophysics Data System (ADS)

    Khan, Suffian; Johnson, Duane

    2010-03-01

    To perform electronic-structure calculations for inherently large systems, such as a quantum dots with heterogeneous interfaces, we must perform the calculations over very large unit cells (10^4 to 10^8 atoms). KKR methods typically solve for G by direct inversion G-1, with known analytic form. Using a screened, k-space hybrid KKR, we solve Dyson's equation for the Green's function using a reference state via G = Gref [ I - (t - tref) Gref]-1, scattering matrices t and tref are known and the non-Hermitian tensor Gref is chosen for convenience and sparsity [1]. The approach is O(N) for bandgap materials, whereas it is O(N^2) for metals but with a potentially large prefactor. We use Krylov-space solvers to reduce storage and exploit known symmetries. Parallel iterative and energy contour solves are made also. We explore the numerical efficiency and scaling versus atoms per unit cells. [1] Smirnov and Johnson, Comp! ^1Phys. Comm. 148, 74-80 (2002).

  8. All-electron KKR Calculations for Metallic Systems with Thousands of Atoms Per Cell via Sparse Matrix Iterative Solvers

    NASA Astrophysics Data System (ADS)

    Khan, Suffian; Alam, Aftab; Johnson, Duane

    2009-03-01

    To perform electronic-structure calculations for inherently large systems, such as a quantum dots or interfaces like domain walls, we must perform the calculations over very large unit cells (10^4 to 10^8 atoms). For the inverse Green's function G-1, KKR methods typically solve for G by direct inversion. Using a screened, k-space hybrid KKR, we solve Dyson's equation for the Green's function using a reference state via G = Gref [ I - (t - tref) Gref]-1, scattering matrices t and tref are known and the non-Hermitian tensor Gref is chosen for convenience and sparsity [1]. The approach is O(N) for bandgap materials, whereas it is O(N^2) for metals but with a potentially large prefactor. Based upon Sparse Approximate Inverse (or SPAI) technique [2], we generalize the algorithm for complex, non-Hermitian matrices, then use the method as a preconditioner for the inversion to reduce the iteration counts (hence, reduce the prefactor) of the iterative Krylov-space inverses, such as TFQMR, to address large-scale metallic systems. Parallel iterative and energy contour solves are made also. We explore the numerical efficiency and scaling versus atoms per unit cells. [1] Smirnov and Johnson, Comp. Phys. Comm. 148, 74-80 (2002). [2] Grote and Huckle, SIAM J. Sci. Comput. 18, 8

  9. How do the full-generation poly(amido)amine (PAMAM) dendrimers activate blood platelets? Platelet membrane zeta potential and other membrane-associated phenomena.

    PubMed

    Watala, Cezary; Karolczak, Kamil; Kassassir, Hassan; Siewiera, Karolina; Maczynska, Katarzyna; Pieniazek, Anna; Labieniec-Watala, Magdalena

    2016-03-16

    We explored the hypothesis that zeta potential altered by polycations affects blood platelet activation and reactivity, the phenomena associated with membrane lipid fluidity and platelet mitochondrial bioenergetics. PAMAM dendrimers generation- and dose-dependently enhanced zeta potential of platelets (from -10.7 mV to -4.3 mV). Increased expressions of activation markers, P-selectin and the active complex αIIbβ3, as well as significantly enhanced fibrinogen binding occurred upon the in vitro incubation of blood platelets in the presence of PAMAMs G3 and G4 (resp. 62.1% and 69.4% vs. 1.4% and 2.7% in control for P-selectin, P<0.0001). PAMAM dendrimers increased fluidity of platelet membrane lipid bilayer, while they did not affect platelet mitochondria respiration. Increased platelet activation and their responses to agonists in vitro were statistically associated with the revealed alterations in zeta potential. Our results support the hypothesis that polycation-mediated "neutralized" zeta potential may underlie the activating effects of PAMAMs on blood platelets.

  10. Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase

    NASA Astrophysics Data System (ADS)

    Ishida, Toyokazu

    2008-09-01

    In this study, we investigated the electronic character of protein environment in enzymatic processes by performing all-electron QM calculations based on the fragment molecular orbital (FMO) method. By introducing a new computational strategy combining all-electron QM analysis with ab initio QM/MM modeling, we investigated the details of molecular interaction energy between a reactive substrate and amino acid residues at a catalytic site. For a practical application, we selected the chorismate mutase catalyzed reaction as an example. Because the computational time required to perform all-electron QM reaction path searches was very large, we employed the ab initio QM/MM modeling technique to construct reliable reaction profiles and performed all-electron FMO calculations for the selected geometries. The main focus of the paper is to analyze the details of electrostatic stabilization, which is considered to be the major feature of enzymatic catalyses, and to clarify how the electronic structure of proteins is polarized in response to the change in electron distribution of the substrate. By performing interaction energy decomposition analysis from a quantum chemical viewpoint, we clarified the relationship between the location of amino acid residues on the protein domain and the degree of electronic polarization of each residue. In particular, in the enzymatic transition state, Arg7, Glu78, and Arg90 are highly polarized in response to the delocalized electronic character of the substrate, and as a result, a large amount of electrostatic stabilization energy is stored in the molecular interaction between the enzyme and the substrate and supplied for transition state stabilization.

  11. Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase.

    PubMed

    Ishida, Toyokazu

    2008-09-28

    In this study, we investigated the electronic character of protein environment in enzymatic processes by performing all-electron QM calculations based on the fragment molecular orbital (FMO) method. By introducing a new computational strategy combining all-electron QM analysis with ab initio QM/MM modeling, we investigated the details of molecular interaction energy between a reactive substrate and amino acid residues at a catalytic site. For a practical application, we selected the chorismate mutase catalyzed reaction as an example. Because the computational time required to perform all-electron QM reaction path searches was very large, we employed the ab initio QM/MM modeling technique to construct reliable reaction profiles and performed all-electron FMO calculations for the selected geometries. The main focus of the paper is to analyze the details of electrostatic stabilization, which is considered to be the major feature of enzymatic catalyses, and to clarify how the electronic structure of proteins is polarized in response to the change in electron distribution of the substrate. By performing interaction energy decomposition analysis from a quantum chemical viewpoint, we clarified the relationship between the location of amino acid residues on the protein domain and the degree of electronic polarization of each residue. In particular, in the enzymatic transition state, Arg7, Glu78, and Arg90 are highly polarized in response to the delocalized electronic character of the substrate, and as a result, a large amount of electrostatic stabilization energy is stored in the molecular interaction between the enzyme and the substrate and supplied for transition state stabilization.

  12. Subannual spatiotemporal patterns of potential erosion hotspots on full island scale (Mauritius, Indian Ocean): Foci for agrodiversity and ecosystem buffer regions

    NASA Astrophysics Data System (ADS)

    Rijsdijk, K. F.; Seijmonsbergen, A. C.; Kamminga, T.; Koon, A.; Assenjee, A.; Goolaup, P.

    2009-04-01

    Economic and agricultural growth on Mauritius has resulted in severe environmental pressure during the last decades. Forest fragmentation (>98%), agricultural intervention, prolonged bare soil periods and changing soil properties in combination with a short rainy cyclone season has led to an increase in surface erosion processes and loss of soil fertility. The sensitivity to soil erosion depends on spatial differences in surface conditions. To reveal hot spots of erosion, the Revised Universal Soil Loss Equation (RUSLE) model was applied for the whole of Mauritius (scale 1:50 000) through ArcGIS algorithms. Although RUSLE is not designed to calculate monthly potential erosion we demonstrate it may indicate realistic spatiotemporal patterns. Subannual soil loss values in 2005 and averaged for a 30 yrs period between 1978-2008, were reclassified into six potential soil erosion categories, from very low to extremely high. In 2005 peaks in potential erosion values in February and March (>1.5t ha-1 month-1) coincide with the cyclone season and very low potential soil loss values from October through December (<0.05t ha-1 month-1) relate to the dry season, which confirms the influence of the R-factor. The calculated values and patterns of potential soil erosion hot spots compare realistically with available soil loss data for various land cover units. Hotspots that would otherwise masked by the annual mean of the annual based RUSLE equation. The outcome provide essential subannual spatiotemporal information to identify areas with increased vulnerability to soil erosion that should prioritized for taking effective measures against future soil loss. In a monocrop setting subannual RUSLE analyses can provide regional and temporal foci to base agrodiversity strategies upon. Further it helps to identify vulnerable spots in buffer zones of threatened ecosystems.

  13. Morphology of platinum electrodeposits in the three-dimensional sublayer to full layer range produced under different potential modulations on highly oriented pyrolytic graphite.

    PubMed

    Rodríguez Nieto, F J; Pasquale, M A; Cabrera, C R; Arvia, A J

    2006-12-05

    The topography of platinum electrodes produced by electrodeposition (19 to 200 mC cm-2) on highly oriented pyrolytic graphite (HOPG) under different potential modulations was investigated by atomic force microscopy, scanning tunneling microscopy, and H-atom electrosorption voltammetry. To modulate electrodeposition, (i) triangular potential cycling at 0.1 V s-1, (ii) a linear cathodic potential at 0.1 V s-1 and anodic potential step cycling, and (iii) square wave potential cycling at 5000 Hz were utilized. AFM and STM imaging showed that at lower platinum loading the HOPG surface was partially covered by a 3D sublayer of platinum. Electrodes produced by procedure (i) were made of faceted platinum aggregates of about 200 nm and nanoclusters in the range of 5-20 nm; those that resulted from procedure (ii) consisted of anisotropic aggregates of nanoclusters arranged as quasi-parallel domains. These electrodes from (i) and (ii) behaved as fractal objects. The electrodes resulting from procedure (iii) exhibited a flat surface that behaved as a Euclidean object. For all WEs, as the platinum loading was increased the HOPG surface was fully covered by a thin 3D layer of platinum aggregates produced by electrodeposition and coalescence phenomena. Large platinum loading led to electrodes with fractal geometry. Statistical parameters (root-mean-square height, skewedness, kurtosis, anisotropy, Abbot curve, number of protrusions and valleys, and fractal dimension) were obtained from the analysis of AFM and STM imaging data. Platinum electrodeposition coupled to either H-adatom formation for procedures (i) and (ii) or phonon dispersion for (iii) was involved in the surface atom rearrangements related to electrofaceting. The H-adatom electrosorption voltammetry data were used to evaluate the real electrode surface area via the voltammetric charge and to advance a tentative explanation of the contribution of the different crystallographic facets to the global electrochemical

  14. Mountain Gem Russet: A medium to late season potato variety with high early and full season yield potential and excellent fresh market characteristics

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Mountain Gem Russet is a medium to late maturing variety with both high early and full season yields of oblong-long, medium-russeted tubers having higher protein content than those of standard potato varieties. Mountain Gem Russet has greater resistance to tuber late blight, tuber malformations and ...

  15. Effects of complete vitamin and mineral supplementation in full potential all-milk diets on growth and health of Holstein bull calves

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Pre-ruminant Holstein bull calves were fed two diets of pasteurized whole milk (PWM) in amounts that either limited intake or that maximized intake according to common commercial practice. Diets then were either supplemented or not supplemented with a full complement of vitamins and trace minerals ...

  16. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.

    PubMed

    Li, Jun; Chen, Jun; Zhao, Zhiqiang; Xie, Daiqian; Zhang, Dong H; Guo, Hua

    2015-05-28

    We report a permutationally invariant global potential energy surface (PES) for the H + CH4 system based on ∼63,000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (Jtot = 0) including the abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].

  17. Comparing the Antibacterial and Functional Properties of Cameroonian and Manuka Honeys for Potential Wound Healing-Have We Come Full Cycle in Dealing with Antibiotic Resistance?

    PubMed

    Boateng, Joshua; Diunase, Keshu Nso

    2015-09-02

    The increased incidence of bacterial resistance to antibiotics has generated renewed interest in "traditional" antimicrobials, such as honey. This paper reports on a study comparing physico-chemical, antioxidant and antibacterial characteristics (that potentially contribute in part, to the functional wound healing activity) of Cameroonian honeys with those of Manuka honey. Agar well diffusion was used to generate zones of inhibition against Escherichia coli, Pseudomonas aeruginosa and Staphylococcus aureus while broth dilutions were used to study the minimum inhibitory concentrations (MICs). Non-peroxide activity was investigated by catalase for hydrogen peroxide reduction. The Cameroonian honeys demonstrated functional properties similar to Manuka honey, with strong correlations between the antioxidant activity and total phenol content of each honey. They were also as effective as Manuka honey in reducing bacteria load with an MIC of 10% w/v against all three bacteria and exhibited non-peroxide antimicrobial activity. These Cameroon honeys have potential therapeutic activity and may contain compounds with activity against Gram positive and Gram negative bacteria. Antibacterial agents from such natural sources present a potential affordable treatment of wound infections caused by antibiotic resistant bacteria, which are a leading cause of amputations and deaths in many African countries.

  18. Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface

    DOE PAGES

    Hua -Gen Yu; Han, Huixian; Guo, Hua

    2016-03-29

    Vibrational energy levels of the ammonium cation (NH4+) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4+ and ND4+ exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm–1.

  19. Full dimensional potential energy surface for the ground state of H{sub 4}{sup +} system based on triatomic-in-molecules formalism

    SciTech Connect

    Sanz-Sanz, Cristina E-mail: cristina.sanz@gmail.com; Roncero, Octavio; Paniagua, Miguel; Aguado, Alfredo

    2013-11-14

    In this work, we present a global potential energy surface for the ground electronic state of the H{sub 4}{sup +} based on ab initio calculations. The final fit is based on triatomics-in-molecules (TRIM) approximation and it includes extra four-body terms for the better description of some discrepancies found on the TRIM model. The TRIM method itself allows a very accurate description of the asymptotic regions. The global fit uses more than 19 000 multireference configuration interaction ab initio points. The global potential energy surface has an overall root mean square error of 0.013 eV for energies up to 2 eV above the global minimum. This work presents an analysis of the stationary points, reactant and product channels, and crossing between the two lowest TRIM adiabatic states. It is as well included a brief description of the two first excited states of the TRIM matrix, concluding that TRIM method is a very good approximation not only for the ground state but also for at least two of the excited states of H{sub 4}{sup +} system.

  20. Variation in the Oral Processing of Everyday Meals Is Associated with Fullness and Meal Size; A Potential Nudge to Reduce Energy Intake?

    PubMed Central

    Ferriday, Danielle; Bosworth, Matthew L.; Godinot, Nicolas; Martin, Nathalie; Forde, Ciarán G.; Van Den Heuvel, Emmy; Appleton, Sarah L.; Mercer Moss, Felix J.; Rogers, Peter J.; Brunstrom, Jeffrey M.

    2016-01-01

    Laboratory studies have demonstrated that experimental manipulations of oral processing can have a marked effect on energy intake. Here, we explored whether variations in oral processing across a range of unmodified everyday meals could affect post-meal fullness and meal size. In Study 1, female participants (N = 12) attended the laboratory over 20 lunchtime sessions to consume a 400-kcal portion of a different commercially available pre-packaged meal. Prior to consumption, expected satiation was assessed. During each meal, oral processing was characterised using: (i) video-recordings of the mouth and (ii) real-time measures of plate weight. Hunger and fullness ratings were elicited pre- and post-consumption, and for a further three hours. Foods that were eaten slowly had higher expected satiation and delivered more satiation and satiety. Building on these findings, in Study 2 we selected two meals (identical energy density) from Study 1 that were equally liked but maximised differences in oral processing. On separate days, male and female participants (N = 24) consumed a 400-kcal portion of either the “fast” or “slow” meal followed by an ad libitum meal (either the same food or a dessert). When continuing with the same food, participants consumed less of the slow meal. Further, differences in food intake during the ad libitum meal were not compensated at a subsequent snacking opportunity an hour later. Together, these findings suggest that variations in oral processing across a range of unmodified everyday meals can affect fullness after consuming a fixed portion and can also impact meal size. Modifying food form to encourage increased oral processing (albeit to a lesser extent than in experimental manipulations) might represent a viable target for food manufacturers to help to nudge consumers to manage their weight. PMID:27213451

  1. Accurate all-electron correlation energies for the closed-shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies.

    PubMed

    McCarthy, Shane P; Thakkar, Ajit J

    2011-01-28

    All-electron correlation energies E(c) are not very well-known for atoms with more than 18 electrons. Hence, coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Møller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, nonrelativistic E(c) values for the 12 closed-shell atoms from Ar to Rn. These energies will be useful for the evaluation and parameterization of density functionals. The results show that MP2 overestimates ∣E(c)∣ for heavy atoms. Spin-component scaling of the MP2 correlation energy is used to provide a simple explanation for this overestimation.

  2. All-electron self-consistent G W in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng; Eguiluz, Adolfo G.; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping

    2016-03-01

    The G W approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient G W approach that calculates central properties within the Matsubara-time domain using the modified version of elk, the full-potential linearized augmented plane wave (FP-LAPW) package. Continuous-pole expansion (CPE), a recently proposed analytic continuation method, has been incorporated and compared to the widely used Padé approximation. Full crystal symmetry has been employed for computational speedup. We have applied our approach to 18 well-studied semiconductors/insulators that cover a wide range of band gaps computed at the levels of single-shot G0W0 , partially self-consistent G W0 , and fully self-consistent G W (full-G W ), in conjunction with the diagonal approximation. Our calculations show that G0W0 leads to band gaps that agree well with experiment for the case of simple s -p electron systems, whereas full-G W is required for improving the band gaps in 3 d electron systems. In addition, G W0 almost always predicts larger band gap values compared to full-G W , likely due to the substantial underestimation of screening effects as well as the diagonal approximation. Both the CPE method and Padé approximation lead to similar band gaps for most systems except strontium titantate, suggesting that further investigation into the latter approximation is necessary for strongly correlated systems. Moreover, the calculated cation d band energies suggest that both full-G W and G W0 lead to results in good agreement with experiment. Our computed band gaps serve as important benchmarks for the accuracy of the Matsubara-time G W approach.

  3. Full empirical potential curves for the X{sup 1}Σ{sup +} and A{sup 1}Π states of CH{sup +} from a direct-potential-fit analysis

    SciTech Connect

    Cho, Young-Sang; Le Roy, Robert J.

    2016-01-14

    All available “conventional” absorption/emission spectroscopic data have been combined with photodissociation data and translational spectroscopy data in a global analysis that yields analytic potential energy and Born-Oppenheimer breakdown functions for the X{sup 1}Σ{sup +} and A{sup 1}Π states of CH{sup +} and its isotopologues that reproduce all of the data (on average) within their assigned uncertainties. For the ground X{sup 1}Σ{sup +} state, this fully quantum mechanical “Direct-Potential-Fit” analysis yielded an improved empirical well depth of D{sub e} = 34 362.8(3) cm{sup −1} and equilibrium bond length of r{sub e} = 1.128 462 5 (58) Å. For the A{sup 1}Π state, the resulting well depth and equilibrium bond length are D{sub e} = 10 303.7(3) cm{sup −1} and r{sub e} = 1.235 896 (14) Å, while the electronic isotope shift from the hydride to the deuteride is ΔT{sub e} = − 5.99(±0.08) cm{sup −1}.

  4. Electrode behavior RE-visited: Monitoring potential windows, capacity loss, and impedance changes in Li1.03 (Ni0.5Co0.2Mn0.3)0.97O2/silicon-graphite full cells

    DOE PAGES

    Klett, Matilda; Gilbert, James A.; Trask, Stephen E.; ...

    2016-03-04

    Here, the capacity and power performance of lithium-ion battery cells evolve over time. The mechanisms leading to these changes can often be identified through knowledge of electrode potentials, which contain information about electrochemical processes at the electrode-electrolyte interfaces. In this study we monitor electrode potentials within full cells containing a Li1.03(Ni0.5Co0.2Mn0.3)0.97O2–based (NCM523) positive electrode, a silicon-graphite negative electrode, and an LiPF6-bearing electrolyte, with and without fluoroethylene carbonate (FEC) or vinylene carbonate (VC) additives. The electrode potentials are monitored with a Li-metal reference electrode (RE) positioned besides the electrode stack; changes in these potentials are used to examine electrode state-of-charge (SOC)more » shifts, material utilization, and loss of electrochemically active material. Electrode impedances are obtained with a LixSn RE located within the stack; the data display the effect of cell voltage and electrode SOC changes on the measured values after formation cycling and after aging. Our measurements confirm the beneficial effect of FEC and VC electrolyte additives in reducing full cell capacity loss and impedance rise after cycling in a 3.0–4.2 V range. Comparisons with data from a full cell containing a graphite-based negative highlight the consequences of including silicon in the electrode. Our observations on electrode potentials, capacity, and impedance changes on cycling are crucial to designing long-lasting, silicon-bearing, lithium-ion cells.« less

  5. Pseudopotential and full-electron DFT calculations of thermodynamic properties of electrons in metals and semiempirical equations of state.

    PubMed

    Levashov, P R; Sin'ko, G V; Smirnov, N A; Minakov, D V; Shemyakin, O P; Khishchenko, K V

    2010-12-22

    In the present work, we compare the thermal contribution of electrons to thermodynamic functions of metals in different models at high densities and electron temperatures. One of the theoretical approaches, the full-potential linear-muffin-tin-orbital method, treats all electrons in the framework of density functional theory (DFT). The other approach, VASP, uses projector-augmented-wave pseudopotentials for the core electrons and considers the valent electrons also in the context of DFT. We analyze the limitations of the pseudopotential approach and compare the DFT results with a finite-temperature Thomas-Fermi model and two semiempirical equations of state.

  6. Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates.

    PubMed

    Homayoon, Zahra; Conte, Riccardo; Qu, Chen; Bowman, Joel M

    2015-08-28

    New, full-dimensional potential energy surfaces (PESs), obtained using precise least-squares fitting of high-level electronic energy databases, are reported for intrinsic H2(H2O) two-body and H2(H2O)2 three-body potentials. The database for H2(H2O) consists of approximately 44 000 energies at the coupled cluster singles and doubles plus perturbative triples (CCSD(T))-F12a/haQZ (aug-cc-pVQZ for O and cc-pVQZ for H) level of theory, while the database for the three-body interaction consists of more than 36 000 energies at the CCSD(T)-F12a/haTZ (aug-cc-pVTZ for O, cc-pVTZ for H) level of theory. Two precise potentials are based on the invariant-polynomial technique and are compared to computationally faster ones obtained via "purified" symmetrization. All fits use reduced permutational symmetry appropriate for these non-covalent interactions. These intrinsic potentials are employed together with existing ones for H2, H2O, and (H2O)2, to obtain full PESs for H2(H2O) and H2(H2O)2. Properties of these full PESs are presented, including a diffusion Monte Carlo calculation of the zero-point energy and wavefunction, and dissociation energy of the H2(H2O) dimer. These PESs together with an existing one for water clusters are used in a many-body representation of the PES of hydrogen clathrate hydrates, illustrated for H2@(H2O)20. An analysis of this hydrate is presented, including the electronic dissociation energy to remove H2 from the calculated equilibrium structure.

  7. When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

    PubMed

    Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T; Illas, Francesc

    2017-03-10

    All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.

  8. Full potential study of the elastic, electronic, and optical properties of spinels MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} under pressure effect

    SciTech Connect

    Semari, F.; Khenata, R.; Rabah, M.; Bouhemadou, A.; Bin Omran, S.; Reshak, Ali H.; Rached, D.

    2010-12-15

    The structural, elastic, electronic, and optical properties of cubic spinel MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds have been calculated using a full relativistic version of the full-potential linearized-augmented plane wave with the mixed basis FP/APW+lo method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism is also applied to optimize the corresponding potential for band structure calculations. The ground state properties, including the lattice constants, the internal parameter, the bulk modulus, and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. Using the total energy-strain technique, we have determined the full set of first-order elastic constants C{sub ij} and their pressure dependence, which have not been calculated or measured yet. The shear modulus, Young's modulus, and Poisson's ratio are calculated for polycrystalline XIn{sub 2}S{sub 4} aggregates. The Debye temperature is estimated from the average sound velocity. Electronic band structures show a direct band gap ({Gamma}-{Gamma}) for MgIn{sub 2}S{sub 4} and an indirect band gap (K-{Gamma}) for CdIn{sub 2}S{sub 4}. The calculated band gaps with EVGGA show a significant improvement over the GGA. The optical constants, including the dielectric function {epsilon}({omega}), the refractive index n({omega}), the reflectivity R({omega}), and the energy loss function L({omega}) were calculated for radiation up to 30 eV. -- Graphical abstract: Calculated total and partial densities of states for MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}

  9. Full-dimensional, high-level ab initio potential energy surfaces for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2} with application to hydrogen clathrate hydrates

    SciTech Connect

    Homayoon, Zahra; Conte, Riccardo; Qu, Chen; Bowman, Joel M.

    2015-08-28

    New, full-dimensional potential energy surfaces (PESs), obtained using precise least-squares fitting of high-level electronic energy databases, are reported for intrinsic H{sub 2}(H{sub 2}O) two-body and H{sub 2}(H{sub 2}O){sub 2} three-body potentials. The database for H{sub 2}(H{sub 2}O) consists of approximately 44 000 energies at the coupled cluster singles and doubles plus perturbative triples (CCSD(T))-F12a/haQZ (aug-cc-pVQZ for O and cc-pVQZ for H) level of theory, while the database for the three-body interaction consists of more than 36 000 energies at the CCSD(T)-F12a/haTZ (aug-cc-pVTZ for O, cc-pVTZ for H) level of theory. Two precise potentials are based on the invariant-polynomial technique and are compared to computationally faster ones obtained via “purified” symmetrization. All fits use reduced permutational symmetry appropriate for these non-covalent interactions. These intrinsic potentials are employed together with existing ones for H{sub 2}, H{sub 2}O, and (H{sub 2}O){sub 2}, to obtain full PESs for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2}. Properties of these full PESs are presented, including a diffusion Monte Carlo calculation of the zero-point energy and wavefunction, and dissociation energy of the H{sub 2}(H{sub 2}O) dimer. These PESs together with an existing one for water clusters are used in a many-body representation of the PES of hydrogen clathrate hydrates, illustrated for H{sub 2}@(H{sub 2}O){sub 20}. An analysis of this hydrate is presented, including the electronic dissociation energy to remove H{sub 2} from the calculated equilibrium structure.

  10. Full CI Benchmark Potentials for the 6e^- System Li_2 with a CBS Extrapolation from aug-cc-pCV5Z and aug-cc-pCV6Z Basis Sets Using Fciqmc and Dmrg

    NASA Astrophysics Data System (ADS)

    Dattani, Nikesh S.; Sharma, Sandeep; Alavi, Ali

    2016-06-01

    Being the simplest uncharged homonuclear dimer after H_2 that has a stable ground state, Li_2 is one of the most important benchmark systems for theory and experiment. In 1930, Delbruck used Li_2 to test his theory of homopolar binding, and it was used again and again as a prototype to test what have now become some of the most ubiquitous concepts in molecular physics (LCAO, SCF, MO, just to name a few). Experimentally, Roscoe and Schuster studied alkali dimers back in 1874. At the dawn of quantum mechanics, the emerging types of spectroscopic analyses we now use today, were tested on Li_2 in the labs of Wurm (1928), Harvey (1929), Lewis (1931), and many others, independently. Li_2 was at the centre of the development of PFOODR in the 80s, and PAS in the 90s; and Lithium Bose-Einstein condensates were announced only 1 month after the Nobel Prize winning BEC announcement in 1995. Even now in the 2010s, numerous experimental and theoretical studies on Li have tested QED up to the 7th power of the fine structure constant. Li_2 has also been of interest to sub-atomic physicists, as it was spectroscopic measurements on ^7Li_2 that determined the spin of ^7Li to be 3/2 in 1931; and Li_2 has been proposed in 2014 as a candidate for the first ``halo nucleonic molecule". The lowest triplet state a(1^3Σ_u^+) is an excellent benchmark system for all newly emerging ab initio techniques because it has only 6e^-, its potential is only 334 cm-1 deep, it avoids harsh complications from spin-orbit coupling, and it is the deepest potential for which all predicted vibrational energy levels have been observed with 0.0001 cm-1 precision. However the current best ab initio potentials do not even yield all vibrational energy spacings correct to within 1 cm-1. This could be because the calculation was only done on a cc-pV5Z basis set, or because the QCISD(T,full) method that the authors used, only considered triple excitations while a full CI calculation should include up to hexuple

  11. Full Color Holographic Endoscopy

    NASA Astrophysics Data System (ADS)

    Osanlou, A.; Bjelkhagen, H.; Mirlis, E.; Crosby, P.; Shore, A.; Henderson, P.; Napier, P.

    2013-02-01

    The ability to produce color holograms from the human tissue represents a major medical advance, specifically in the areas of diagnosis and teaching. This has been achieved at Glyndwr University. In corporation with partners at Gooch & Housego, Moor Instruments, Vivid Components and peninsula medical school, Exeter, UK, for the first time, we have produced full color holograms of human cell samples in which the cell boundary and the nuclei inside the cells could be clearly focused at different depths - something impossible with a two-dimensional photographic image. This was the main objective set by the peninsula medical school at Exeter, UK. Achieving this objective means that clinically useful images essentially indistinguishable from the object human cells could be routinely recorded. This could potentially be done at the tip of a holo-endoscopic probe inside the body. Optimised recording exposure and development processes for the holograms were defined for bulk exposures. This included the optimisation of in-house recording emulsions for coating evaluation onto polymer substrates (rather than glass plates), a key step for large volume commercial exploitation. At Glyndwr University, we also developed a new version of our in-house holographic (world-leading resolution) emulsion.

  12. Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

    PubMed

    Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

    2013-07-14

    Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

  13. The origins of intra- and inter-molecular vibrational couplings: A case study of H{sub 2}O-Ar on full and reduced-dimensional potential energy surface

    SciTech Connect

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui

    2016-01-07

    The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H{sub 2}O–Ar, which explicitly incorporates interdependence on the intramolecular (Q{sub 1},  Q{sub 2},  Q{sub 3}) normal-mode coordinates of the H{sub 2}O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v{sub 1},  v{sub 2},  v{sub 3}) =  (0,  0,  0), (0,  0,  1), (1,  0,  0), (0,  1,  0) states of H{sub 2}O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 442 points has root-mean-square (rms) deviation smaller than 0.15 cm{sup −1}, and required only 58 parameters. With the 3D PESs of H{sub 2}O–Ar dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. This showed that the resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with rms discrepancies smaller than 0.02 cm{sup −1} for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H{sub 2}O in H{sub 2}O–Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there is clear

  14. Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface.

    PubMed

    Espinosa-Garcia, J; Rangel, C; Corchado, J C

    2016-06-22

    We report an analytical full-dimensional potential energy surface for the GeH4 + OH → GeH3 + H2O reaction based on ab initio calculations. It is a practically barrierless reaction with very high exothermicity and the presence of intermediate complexes in the entrance and exit channels, reproducing the experimental evidence. Using this surface, thermal rate constants for the GeH4 + OH/OD isotopic reactions were calculated using two approaches: variational transition state theory (VTST) and quasi-classical trajectory (QCT) calculations, in the temperature range 200-1000 K, and results were compared with the only experimental data at 298 K. Both methods showed similar values over the whole temperature range, with differences less than 30%; and the experimental data was reproduced at 298 K, with negative temperature dependence below 300 K, which is associated with the presence of an intermediate complex in the entrance channel. However, while the QCT approach reproduced the experimental kinetic isotope effect, the VTST approach underestimated it. We suggest that this difference is associated with the harmonic approximation used in the treatment of vibrational frequencies.

  15. Full moon and crime.

    PubMed Central

    Thakur, C P; Sharma, D

    1984-01-01

    The incidence of crimes reported to three police stations in different towns (one rural, one urban, one industrial) was studied to see if it varied with the day of the lunar cycle. The period of the study covered 1978-82. The incidence of crimes committed on full moon days was much higher than on all other days, new moon days, and seventh days after the full moon and new moon. A small peak in the incidence of crimes was observed on new moon days, but this was not significant when compared with crimes committed on other days. The incidence of crimes on equinox and solstice days did not differ significantly from those on other days, suggesting that the sun probably does not influence the incidence of crime. The increased incidence of crimes on full moon days may be due to "human tidal waves" caused by the gravitational pull of the moon. PMID:6440656

  16. Full Multigrid Flow Solver

    NASA Technical Reports Server (NTRS)

    Mineck, Raymond E.; Thomas, James L.; Biedron, Robert T.; Diskin, Boris

    2005-01-01

    FMG3D (full multigrid 3 dimensions) is a pilot computer program that solves equations of fluid flow using a finite difference representation on a structured grid. Infrastructure exists for three dimensions but the current implementation treats only two dimensions. Written in Fortran 90, FMG3D takes advantage of the recursive subroutine feature, dynamic memory allocation, and structured-programming constructs of that language. FMG3D supports multi-block grids with three types of block-to-block interfaces: periodic, C-zero, and C-infinity. For all three types, grid points must match at interfaces. For periodic and C-infinity types, derivatives of grid metrics must be continuous at interfaces. The available equation sets are as follows: scalar elliptic equations, scalar convection equations, and the pressure-Poisson formulation of the Navier-Stokes equations for an incompressible fluid. All the equation sets are implemented with nonzero forcing functions to enable the use of user-specified solutions to assist in verification and validation. The equations are solved with a full multigrid scheme using a full approximation scheme to converge the solution on each succeeding grid level. Restriction to the next coarser mesh uses direct injection for variables and full weighting for residual quantities; prolongation of the coarse grid correction from the coarse mesh to the fine mesh uses bilinear interpolation; and prolongation of the coarse grid solution uses bicubic interpolation.

  17. "Care-Full Teaching".

    ERIC Educational Resources Information Center

    Matuskey, Patricia Varan; Tango, Robert

    The "Care-Full" teaching process described in this report is an assessment-oriented procedure which monitors the student's specific rate of growth toward defined learning objectives. First, the report briefly delineates eight steps in the process, indicating that teachers and counselors: (1) become aware of the need for assessment; (2) transform…

  18. SUPERFUND TREATABILITY CLEARINGHOUSE: FULL ...

    EPA Pesticide Factsheets

    This treatability study reports on the results of one of a series of field trials using various remedial action technologies that may be capable of restoring Herbicide Orange (HO)XDioxin contaminated sites. A full-scale field trial using a rotary kiln incinerator capable of processing up to 6 tons per hour of dioxin contaminated soil was conducted at the Naval Construction Battalion Center, Gulfport, MS. publish information

  19. Full Scale Wind Tunnel

    NASA Technical Reports Server (NTRS)

    1931-01-01

    Construction of motor fairing for the fan motors of the Full-Scale Tunnel (FST). The motors and their supporting structures were enclosed in aerodynamically smooth fairings to minimize resistance to the air flow. Close examination of this photograph reveals the complicated nature of constructing a wind tunnel. This motor fairing, like almost every other structure in the FST, represents a one-of-a-kind installation.

  20. Full Scale Tunnel model

    NASA Technical Reports Server (NTRS)

    1929-01-01

    Interior view of Full-Scale Tunnel (FST) model. (Small human figures have been added for scale.) On June 26, 1929, Elton W. Miller wrote to George W. Lewis proposing the construction of a model of the full-scale tunnel . 'The excellent energy ratio obtained in the new wind tunnel of the California Institute of Technology suggests that before proceeding with our full scale tunnel design, we ought to investigate the effect on energy ratio of such factors as: 1. small included angle for the exit cone; 2. carefully designed return passages of circular section as far as possible, without sudden changes in cross sections; 3. tightness of walls. It is believed that much useful information can be obtained by building a model of about 1/16 scale, that is, having a closed throat of 2 ft. by 4 ft. The outside dimensions would be about 12 ft. by 25 ft. in plan and the height 4 ft. Two propellers will be required about 28 in. in diameter, each to be driven by direct current motor at a maximum speed of 4500 R.P.M. Provision can be made for altering the length of certain portions, particularly the exit cone, and possibly for the application of boundary layer control in order to effect satisfactory air flow.

  1. Hydropower Vision: Full Report

    SciTech Connect

    None, None

    2016-07-01

    Hydropower has provided clean, affordable, reliable, and renewable electricity in the United States for more than a century. Building on hydropower’s historical significance, and to inform the continued technical evolution, energy market value, and environmental performance of the industry, the U.S. Department of Energy’s (DOE’s) Wind and Water Power Technologies Office has led a first-of-its-kind comprehensive analysis focused on a set of potential pathways for the environmentally sustainable expansion of hydropower (hydropower generation and pumped storage) in the United States.

  2. Full Tolerant Archiving System

    NASA Astrophysics Data System (ADS)

    Knapic, C.; Molinaro, M.; Smareglia, R.

    2013-10-01

    The archiving system at the Italian center for Astronomical Archives (IA2) manages data from external sources like telescopes, observatories, or surveys and handles them in order to guarantee preservation, dissemination, and reliability, in most cases in a Virtual Observatory (VO) compliant manner. A metadata model dynamic constructor and a data archive manager are new concepts aimed at automatizing the management of different astronomical data sources in a fault tolerant environment. The goal is a full tolerant archiving system, nevertheless complicated by the presence of various and time changing data models, file formats (FITS, HDF5, ROOT, PDS, etc.) and metadata content, even inside the same project. To avoid this unpleasant scenario a novel approach is proposed in order to guarantee data ingestion, backward compatibility, and information preservation.

  3. Full Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1930-01-01

    Construction of Full Scale Tunnel (FST). In November 1929, Smith DeFrance submitted his recommendations for the general design of the Full Scale Wind Tunnel. The last on his list concerned the division of labor required to build this unusual facility. He believed the job had five parts and described them as follows: 'It is proposed that invitations be sent out for bids on five groups of items. The first would be for one contract on the complete structure; second the same as first, including the erection of the cones but not the fabrication, since this would be more of a shipyard job; third would cover structural steel, cover, sash and doors, but not cones or foundation; fourth, foundations; an fifth, fabrication of cones.' DeFrance's memorandum prompted the NACA to solicit estimates from a large number of companies. Preliminary designs and estimates were prepared and submitted to the Bureau of the Budget and Congress appropriated funds on February 20, 1929. The main construction contract with the J.A. Jones Company of Charlotte, North Carolina was signed one year later on February 12, 1930. It was a peculiar structure as the building's steel framework is visible on the outside of the building. DeFrance described this in NACA TR No. 459: 'The entire equipment is housed in a structure, the outside walls of which serve as the outer walls of the return passages. The over-all length of the tunnel is 434 feet 6 inches, the width 222 feet, and the maximum height 97 feet. The framework is of structural steel....' (pp. 292-293)

  4. Full Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1930-01-01

    Construction of Full-Scale Tunnel (FST). In November 1929, Smith DeFrance submitted his recommendations for the general design of the Full Scale Wind Tunnel. The last on his list concerned the division of labor required to build this unusual facility. He believed the job had five parts and described them as follows: 'It is proposed that invitations be sent out for bids on five groups of items. The first would be for one contract on the complete structure; second the same as first, including the erection of the cones but not the fabrication, since this would be more of a shipyard job; third would cover structural steel, cover, sash and doors, but not cones or foundation; fourth, foundations; and fifth, fabrication of cones.' DeFrance's memorandum prompted the NACA to solicit estimates from a large number of companies. Preliminary designs and estimates were prepared and submitted to the Bureau of the Budget and Congress appropriated funds on February 20, 1929. The main construction contract with the J.A. Jones Company of Charlotte, North Carolina was signed one year later on February 12, 1930. It was a peculiar structure as the building's steel framework is visible on the outside of the building. DeFrance described this in NACA TR No. 459: 'The entire equipment is housed in a structure, the outside walls of which serve as the outer walls of the return passages. The over-all length of the tunnel is 434 feet 6 inches, the width 222 feet, and the maximum height 97 feet. The framework is of structural steel....' (pp. 292-293).

  5. Full Jupiter Mosaic

    NASA Technical Reports Server (NTRS)

    2007-01-01

    This image of Jupiter is produced from a 2x2 mosaic of photos taken by the New Horizons Long Range Reconnaissance Imager (LORRI), and assembled by the LORRI team at the Johns Hopkins University Applied Physics Laboratory. The telescopic camera snapped the images during a 3-minute, 35-second span on February 10, when the spacecraft was 29 million kilometers (18 million miles) from Jupiter. At this distance, Jupiter's diameter was 1,015 LORRI pixels -- nearly filling the imager's entire (1,024-by-1,024 pixel) field of view. Features as small as 290 kilometers (180 miles) are visible.

    Both the Great Red Spot and Little Red Spot are visible in the image, on the left and lower right, respectively. The apparent 'storm' on the planet's right limb is a section of the south tropical zone that has been detached from the region to its west (or left) by a 'disturbance' that scientists and amateur astronomers are watching closely.

    At the time LORRI took these images, New Horizons was 820 million kilometers (510 million miles) from home -- nearly 51/2 times the distance between the Sun and Earth. This is the last full-disk image of Jupiter LORRI will produce, since Jupiter is appearing larger as New Horizons draws closer, and the imager will start to focus on specific areas of the planet for higher-resolution studies.

  6. Incremental full configuration interaction

    NASA Astrophysics Data System (ADS)

    Zimmerman, Paul M.

    2017-03-01

    The incremental expansion provides a polynomial scaling method for computing electronic correlation energies. This article details a new algorithm and implementation for the incremental expansion of full configuration interaction (FCI), called iFCI. By dividing the problem into n-body interaction terms, accurate correlation energies can be recovered at low n in a highly parallel computation. Additionally, relatively low-cost approximations are possible in iFCI by solving for each incremental energy to within a specified threshold. Herein, systematic tests show that FCI-quality energies can be asymptotically reached for cases where dynamic correlation is dominant as well as where static correlation is vital. To further reduce computational costs and allow iFCI to reach larger systems, a select-CI approach (heat-bath CI) requiring two parameters is incorporated. Finally, iFCI provides the first estimate of FCI energies for hexatriene with a polarized double zeta basis set, which has 32 electrons correlated in 118 orbitals, corresponding to a FCI dimension of over 1038.

  7. Full Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1930-01-01

    Installation of Full Scale Tunnel (FST) power plant. Virginia Public Service Company could not supply adequate electricity to run the wind tunnels being built at Langley. (The Propeller Research Tunnel was powered by two submarine diesel engines.) This led to the consideration of a number of different ideas for generating electric power to drive the fan motors in the FST. The main proposition involved two 3000 hp and two 1000 hp diesel engines with directly connected generators. Another, proposition suggested 30 Liberty motors driving 600 hp DC generators in pairs. For a month, engineers at Langley were hopeful they could secure additional diesel engines from decommissioned Navy T-boats but the Navy could not offer a firm commitment regarding the future status of the submarines. By mid-December 1929, Virginia Public Service Company had agreed to supply service to the field at the north end of the King Street Bridge connecting Hampton and Langley Field. Thus, new plans for FST powerplant and motors were made. Smith DeFrance described the motors in NACA TR No. 459: 'The most commonly used power plant for operating a wind tunnel is a direct-current motor and motor-generator set with Ward Leonard control system. For the FST it was found that alternating current slip-ring induction motors, together with satisfactory control equipment, could be purchased for approximately 30 percent less than the direct-current equipment. Two 4000-horsepower slip-ring induction motors with 24 steps of speed between 75 and 300 r.p.m. were therefore installed.'

  8. Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface

    SciTech Connect

    Hua -Gen Yu; Han, Huixian; Guo, Hua

    2016-03-29

    Vibrational energy levels of the ammonium cation (NH4+) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4+ and ND4+ exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm–1.

  9. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K.

    PubMed

    de Oliveira-Filho, Antonio G S; Ornellas, Fernando R; Bowman, Joel M

    2014-02-20

    We report a permutationally invariant, ab initio potential energy surface (PES) for the OH + HBr → Br + H2O reaction. The PES is a fit to roughly 26 000 spin-free UCCSD(T)/cc-pVDZ-F12a energies and has no classical barrier to reaction. It is used in quasiclassical trajectory calculations with a focus on the thermal rate constant, k(T), over the temperature range 5 to 500 K. Comparisons with available experimental data over the temperature range 23 to 416 K are made using three approaches to treat the OH rotational and associated electronic partition function. All display an inverse temperature dependence of k(T) below roughly 160 K and a nearly constant temperature dependence above 160 K, in agreement with experiment. The calculated rate constant with no treatment of spin-orbit coupling is overall in the best agreement with experiment, being (probably fortuitously) within 20% of it.

  10. The Kepler Full Frame Images

    NASA Technical Reports Server (NTRS)

    Dotson, Jessie L.; Batalha, Natalie; Bryson, Stephen T.; Caldwell, Douglas A.; Clarke, Bruce D.

    2010-01-01

    NASA's exoplanet discovery mission Kepler provides uninterrupted 1-min and 30-min optical photometry of a 100 square degree field over a 3.5 yr nominal mission. Downlink bandwidth is filled at these short cadences by selecting only detector pixels specific to 105 preselected stellar targets. The majority of the Kepler field, comprising 4 x 10(exp 6) m_v < 20 sources, is sampled at much lower 1-month cadence in the form of a full-frame image. The Full Frame Images (FFIs) are calibrated by the Science Operations Center at NASA Ames Research Center. The Kepler Team employ these images for astrometric and photometric reference but make the images available to the astrophysics community through the Multimission Archive at STScI (MAST). The full-frame images provide a resource for potential Kepler Guest Observers to select targets and plan observing proposals, while also providing a freely-available long-cadence legacy of photometric variation across a swathe of the Galactic disk.

  11. All-electron all-virtual spinor space relativistic coupled-cluster calculations for molecules of heavy elements using contracted basis set: Prediction of atomization energy of PbH4*

    NASA Astrophysics Data System (ADS)

    Malli, Gulzari L.; Siegert, Martin; Turner, David P.

    All-electron all-virtual spinor space (AVSS) relativistic second order Møller-Plesset (RMP2), coupled-cluster singles doubles (RCCSD), RCCSD(T) (RCCSD plus the triple excitation correction included perturbationally) calculations are reported for tetrahedral (Td) PbH4 at various bond lengths using our finite contracted universal Gaussian basis set. Our relativistic calculations predict the RMP2, RCCSD, and RCCD(T) molecular correlation energy for PbH4 as -2.2563, -2.1917, and -2.2311 au, respectively. Ours are the first AVSS RMP2, RCCSD, and RCCSD(T) molecular calculations for electron correlation energy of the heavy element molecule PbH4. All-electron AVSS coupled-cluster calculations for the Pb atom are also reported and these were used (in conjunction with the corresponding molecular electron correlation energy calculations for PbH4) to predict atomization energy (Ae) of PbH4 at various levels of coupled-cluster electron correlation. Our predicted atomization energy for PbH4 (at the optimized bond length of 1.749 Å) with our Dirac-Fock, RMP2, RCCSD, and RCCSD(T) calculations is 5.73, 7.27, 11.24, and 11.62 eV, respectively. Neither such relativistic molecular correlation energy nor atomization energy has been reported so far for heavy polyatomic with 86 electrons. Calculation of relativistic molecular correlation energy is no more a nightmare, and bottlenecks are broken for the calculation of relativistic correlation as well as atomization energy for molecules of heavy elements.

  12. Instructional Coaching: Helping Preschool Teachers Reach Their Full Potential

    ERIC Educational Resources Information Center

    Skiffington, Sheila; Washburn, Sue; Elliott, Kimberly

    2011-01-01

    Instructional coaching is an innovative approach to professional development that, while challenging, has significant benefits for teachers and children. Using reflective practice strategies--including posing open-ended questions to teachers and videotaping classes--coaches help teachers analyze their teaching and its impact on children. Coaches…

  13. Imaginative Play during Childhood: Required for Reaching Full Potential

    ERIC Educational Resources Information Center

    Stephens, Karen

    2009-01-01

    At a brisk pace, research findings focused on children's play are finally reaching the light of day in popular media. No longer left sitting in archives of academic journals, the benefits of play to lifelong success have been touted in radio, television, magazines, and newspapers. It gives early childhood professionals a powerful, credible…

  14. Inspiring a Life Full of Learning

    ERIC Educational Resources Information Center

    Nasse, Saul

    2010-01-01

    After being appointed as Controller of BBC Learning, this author reflected on how the BBC had inspired his own love of learning. He realised that unlocking the learning potential of the full range of BBC outputs would be the key to inspiring a "life full of learning" for all its audiences. In this article, the author describes four new…

  15. An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions.

    PubMed

    Sharkey, Keeper L; Adamowicz, Ludwik

    2014-05-07

    An algorithm for quantum-mechanical nonrelativistic variational calculations of L = 0 and M = 0 states of atoms with an arbitrary number of s electrons and with three p electrons have been implemented and tested in the calculations of the ground (4)S state of the nitrogen atom. The spatial part of the wave function is expanded in terms of all-electrons explicitly correlated Gaussian functions with the appropriate pre-exponential Cartesian angular factors for states with the L = 0 and M = 0 symmetry. The algorithm includes formulas for calculating the Hamiltonian and overlap matrix elements, as well as formulas for calculating the analytic energy gradient determined with respect to the Gaussian exponential parameters. The gradient is used in the variational optimization of these parameters. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all-particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. With that, the mass effect on the total ground-state energy is determined.

  16. An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions

    SciTech Connect

    Sharkey, Keeper L.; Adamowicz, Ludwik

    2014-05-07

    An algorithm for quantum-mechanical nonrelativistic variational calculations of L = 0 and M = 0 states of atoms with an arbitrary number of s electrons and with three p electrons have been implemented and tested in the calculations of the ground {sup 4}S state of the nitrogen atom. The spatial part of the wave function is expanded in terms of all-electrons explicitly correlated Gaussian functions with the appropriate pre-exponential Cartesian angular factors for states with the L = 0 and M = 0 symmetry. The algorithm includes formulas for calculating the Hamiltonian and overlap matrix elements, as well as formulas for calculating the analytic energy gradient determined with respect to the Gaussian exponential parameters. The gradient is used in the variational optimization of these parameters. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all-particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. With that, the mass effect on the total ground-state energy is determined.

  17. An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc-Zn.

    PubMed

    Gutsev, G L; Weatherford, C W; Belay, K G; Ramachandran, B R; Jena, P

    2013-04-28

    The electronic and geometrical structures of the M12 and M13 clusters where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions are studied using all-electron density functional theory within the generalized gradient approximation. The geometries corresponding to the lowest total energy states of singly and negatively charged ions of V13, Mn12, Co12, Ni13, Cu13, Zn12, and Zn13 are found to be different from the geometries of the corresponding neutral parents. The computed ionization energies of the neutrals, vertical electron detachment energies from the anions, and energies required to remove a single atom from the M13 and M13(+) clusters are in good agreement with experiment. The change in a total spin magnetic moment of the cation or anion with respect to a total spin magnetic moment of the corresponding neutral is consistent with the one-electron model in most cases, i.e., they differ by ±1.0 μ(B). Exceptions are found only for Sc12(-), Ti12(+), Mn12(-), Mn12(+), Fe12(-), Fe13(+), and Co12(+).

  18. Full Employment in Industrialized Countries.

    ERIC Educational Resources Information Center

    Britton, Andrew

    1997-01-01

    Argues that full employment must be acceptable on both social and economic grounds. Examines profound changes in industrialized economies since the 1970s and the diversity of employment contracts. Suggests that difficult policy decisions surround full employment. (SK)

  19. Online Databases. ASCII Full Texts.

    ERIC Educational Resources Information Center

    Tenopir, Carol

    1995-01-01

    Defines the American Standard Code for Information Interchange (ASCII) full text, and reviews its past, present, and future uses in libraries. Discusses advantages, disadvantages, and uses of searchable and nonsearchable full-text databases. Also comments on full-text CD-ROM products and on technological advancements made by library vendors. (JMV)

  20. Electrode behavior RE-visited: Monitoring potential windows, capacity loss, and impedance changes in Li1.03 (Ni0.5Co0.2Mn0.3)0.97O2/silicon-graphite full cells

    SciTech Connect

    Klett, Matilda; Gilbert, James A.; Trask, Stephen E.; Polzin, Bryant J.; Jansen, Andrew N.; Dees, Dennis W.; Abraham, Daniel P.

    2016-03-04

    Here, the capacity and power performance of lithium-ion battery cells evolve over time. The mechanisms leading to these changes can often be identified through knowledge of electrode potentials, which contain information about electrochemical processes at the electrode-electrolyte interfaces. In this study we monitor electrode potentials within full cells containing a Li1.03(Ni0.5Co0.2Mn0.3)0.97O2–based (NCM523) positive electrode, a silicon-graphite negative electrode, and an LiPF6-bearing electrolyte, with and without fluoroethylene carbonate (FEC) or vinylene carbonate (VC) additives. The electrode potentials are monitored with a Li-metal reference electrode (RE) positioned besides the electrode stack; changes in these potentials are used to examine electrode state-of-charge (SOC) shifts, material utilization, and loss of electrochemically active material. Electrode impedances are obtained with a LixSn RE located within the stack; the data display the effect of cell voltage and electrode SOC changes on the measured values after formation cycling and after aging. Our measurements confirm the beneficial effect of FEC and VC electrolyte additives in reducing full cell capacity loss and impedance rise after cycling in a 3.0–4.2 V range. Comparisons with data from a full cell containing a graphite-based negative highlight the consequences of including silicon in the electrode. Our observations on electrode potentials, capacity, and impedance changes on cycling are crucial to designing long-lasting, silicon-bearing, lithium-ion cells.

  1. Full Moon and Empty Skies

    NASA Astrophysics Data System (ADS)

    Lauroesch, T. J.; Edinger, J. R., Jr.; Lauroesch, J. T.

    1996-01-01

    The hypothesis that weather is influenced by the occurrence of the full moon has been explored with respect to cloud coverage. Statistical analysis of 44 years of data has shown no apparent correlation between a clear sky and the occurrence of the full moon.

  2. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1930-01-01

    Steam pile driver for foundation of Full-Scale Tunnel (FST). In 1924, George Lewis, Max Munk and Fred Weick began to discuss an idea for a wind tunnel large enough to test a full-scale propeller. Munk sketched out a design for a tunnel with a 20-foot test section. The rough sketches were presented to engineers at Langley for comment. Elliott Reid was especially enthusiastic and he wrote a memorandum in support of the proposed 'Giant Wind Tunnel.' At the end of the memorandum, he appended the recommendation that the tunnel test section should be increased to 30-feet diameter so as to allow full-scale testing of entire airplanes (not just propellers). Reid's idea for a full-scale tunnel excited many at Langley but the funds and support were not available in 1924. Nonetheless, Elliot Reid's idea would eventually become reality. In 1928, NACA engineers began making plans for a full-scale wind tunnel. In February 1929, Congress approved of the idea and appropriated $900,000 for construction. Located just a few feet from the Back River, pilings to support the massive building's foundation had to be driven deep into the earth. This work began in the spring of 1929 and cost $11,293.22

  3. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1930-01-01

    Pile driving for foundation of Full-Scale Tunnel (FST). In 1924, George Lewis, Max Munk and Fred Weick began to discuss an idea for a wind tunnel large enough to test a full-scale propeller. Munk sketched out a design for a tunnel with a 20-foot test section. The rough sketches were presented to engineers at Langley for comment. Elliott Reid was especially enthusiastic and he wrote a memorandum in support of the proposed 'Giant Wind Tunnel.' At the end of the memorandum, he appended the recommendation that the tunnel test section should be increased to 30-feet diameter so as to allow full-scale testing of entire airplanes (not just propellers). Reid's idea for a full-scale tunnel excited many at Langley but the funds and support were not available in 1924. Nonetheless, Elliot Reid's idea would eventually become reality. In 1928, NACA engineers began making plans for a full-scale wind tunnel. In February 1929, Congress approved of the idea and appropriated $900,000 for construction. Located just a few feet from the Back River, pilings to support the massive building's foundation had to be driven deep into the earth. This work began in the spring of 1929 and cost $11,293.22.

  4. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1930-01-01

    General view of concrete column base for Full-Scale Tunnel (FST). In 1924, George Lewis, Max Munk and Fred Weick began to discuss an idea for a wind tunnel large enough to test a full-scale propeller. Munk sketched out a design for a tunnel with a 20-foot test section. The rough sketches were presented to engineers at Langley for comment. Elliott Reid was especially enthusiastic and he wrote a memorandum in support of the proposed 'Giant Wind Tunnel.' At the end of the memorandum, he appended the recommendation that the tunnel test section should be increased to 30-feet diameter so as to allow full-scale testing of entire airplanes (not just propellers). Reid's idea for a full-scale tunnel excited many at Langley but the funds and support were not available in 1924. Nonetheless, Elliot Reid's idea would eventually become reality. In 1928, NACA engineers began making plans for a full-scale wind tunnel. In February 1929, Congress approved of the idea and appropriated $900,000 for construction. Work on the foundation began in the spring of 1929 and cost $11,293.22.

  5. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1931-01-01

    Full-Scale Tunnel (FST). Construction of balance housing. Smith DeFrance noted the need for this housing in his NACA TR No. 459: 'The entire floating frame and scale assembly is enclosed in a room for protection from air currents and the supporting struts are shielded by streamlined fairings which are secured to the roof of the balance room and free from the balance.'

  6. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1931-01-01

    Modification of entrance cone Full-Scale Tunnel (FST). Smith DeFrance describes the entrance cone in NACA TR 459 as follows: 'The entrance cone is 75 feet in length and in this distance the cross section changes from a rectangle 72 by 110 feet to a 30 by 60 foot elliptic section. The area reduction in the entrance cone is slightly less than 5:1. The shape of the entrance cone was chosen to give as fas as possible a constant acceleration to the air stream and to retain a 9-foot length of nozzle for directing the flow.' (p. 293)

  7. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1931-01-01

    Wing and nacelle set-up in Full-Scale Tunnel (FST). The NACA conducted drag tests in 1931 on a P3M-1 nacelle which were presented in a special report to the Navy. Smith DeFrance described this work in the report's introduction: 'Tests were conducted in the full-scale wind tunnel on a five to four geared Pratt and Whitney Wasp engine mounted in a P3M-1 nacelle. In order to simulate the flight conditions the nacelle was assembled on a 15-foot span of wing from the same airplane. The purpose of the tests was to improve the cooling of the engine and to reduce the drag of the nacelle combination. Thermocouples were installed at various points on the cylinders and temperature readings were obtained from these by the power plants division. These results will be reported in a memorandum by that division. The drag results, which are covered by this memorandum, were obtained with the original nacelle condition as received from the Navy with the tail of the nacelle modified, with the nose section of the nacelle modified, with a Curtiss anti-drag ring attached to the engine, with a Type G ring developed by the N.A.C.A., and with a Type D cowling which was also developed by the N.A.C.A.' (p. 1)

  8. Achieving and sustaining full employment.

    PubMed

    Rosen, S M

    1995-01-01

    Human rights and public health considerations provide strong support for policies that maximize employment. Ample historical and conceptual evidence supports the feasibility of full employment policies. New factors affecting the labor force, the rate of technological change, and the globalization of economic activity require appropriate policies--international as well as national--but do not invalidate the ability of modern states to apply the measures needed. Among these the most important include: (I) systematic reduction in working time with no loss of income, (2) active labor market policies, (3) use of fiscal and monetary measures to sustain the needed level of aggregate demand, (4) restoration of equal bargaining power between labor and capital, (5) social investment in neglected and outmoded infrastructure, (6) accountability of corporations for decisions to shift or reduce capital investment, (7) major reductions in military spending, to be replaced by socially needed and economically productive expenditures, (8) direct public sector job creation, (9) reform of monetary policy to restore emphasis on minimizing unemployment and promoting full employment. None are without precedent in modern economies. The obstacles are ideological and political. To overcome them will require intellectual clarity and effective advocacy.

  9. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1929-01-01

    Modified propeller and spinner in Full-Scale Tunnel (FST) model. On June 26, 1929, Elton W. Miller wrote to George W. Lewis proposing the construction of a model of the full-scale tunnel. 'The excellent energy ratio obtained in the new wind tunnel of the California Institute of Technology suggests that before proceeding with our full scale tunnel design, we ought to investigate the effect on energy ratio of such factors as: 1. small included angle for the exit cone; 2. carefully designed return passages of circular section as far as possible, without sudden changes in cross sections; 3. tightness of walls. It is believed that much useful information can be obtained by building a model of about 1/16 scale, that is, having a closed throat of 2 ft. by 4 ft. The outside dimensions would be about 12 ft. by 25 ft. in plan and the height 4 ft. Two propellers will be required about 28 in. in diameter, each to be driven by direct current motor at a maximum speed of 4500 R.P.M. Provision can be made for altering the length of certain portions, particularly the exit cone, and possibly for the application of boundary layer control in order to effect satisfactory air flow. This model can be constructed in a comparatively short time, using 2 by 4 framing with matched sheathing inside, and where circular sections are desired they can be obtained by nailing sheet metal to wooden ribs, which can be cut on the band saw. It is estimated that three months will be required for the construction and testing of such a model and that the cost will be approximately three thousand dollars, one thousand dollars of which will be for the motors. No suitable location appears to exist in any of our present buildings, and it may be necessary to build it outside and cover it with a roof.' George Lewis responded immediately (June 27) granting the authority to proceed. He urged Langley to expedite construction and to employ extra carpenters if necessary. Funds for the model came from the FST project

  10. Full-engine field test

    SciTech Connect

    Gianola, M.

    1988-10-01

    For purposes of both final verification and optimization of TG 20 and TG 50 combustion systems, test programs have been carried out directly on full engines operating in the field, as well as in the test bench. These programs were carried out in two separate phases: the first one directed to determine the behavior at load by means of experimental data acquisition, including temperature distribution on the combustor exit plane for different burner arrangements, and the second one directed to optimize the ignition process and the acceleration sequence. This paper, after a brief description of the instrumentation used for each test, reports the most significant results burning both fuel oil and natural gas. Moreover, some peculiar operational problems are mentioned, along with their diagnosis and the corrections applied to the combustion system to solve them.

  11. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1930-01-01

    Construction of Full-Scale Tunnel (FST): 120-Foot Truss hoisting, one and two point suspension. In November 1929, Smith DeFrance submitted his recommendations for the general design of the Full Scale Wind Tunnel. The last on his list concerned the division of labor required to build this unusual facility. He believed the job had five parts and described them as follows: 'It is proposed that invitations be sent out for bids on five groups of items. The first would be for one contract on the complete structure; second the same as first, including the erection of the cones but not the fabrication, since this would be more of a shipyard job; third would cover structural steel, cover, sash and doors, but not cones or foundation; fourth, foundations; and fifth, fabrication of cones.' DeFrance's memorandum prompted the NACA to solicit estimates from a large number of companies. Preliminary designs and estimates were prepared and submitted to the Bureau of the Budget and Congress appropriated funds on February 20, 1929. The main construction contract with the J.A. Jones Company of Charlotte, North Carolina was signed one year later on February 12, 1930. It was a peculiar structure as the building's steel framework is visible on the outside of the building. DeFrance described this in NACA TR No. 459: 'The entire equipment is housed in a structure, the outside walls of which serve as the outer walls of the return passages. The over-all length of the tunnel is 434 feet 6 inches, the width 222 feet, and the maximum height 97 feet. The framework is of structural steel....' (pp. 292-293)

  12. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1930-01-01

    Construction of Full-Scale Tunnel (FST). In November 1929, Smith DeFrance submitted his recommendations for the general design of the Full Scale Wind Tunnel. The last on his list concerned the division of labor required to build this unusual facility. He believed the job had five parts and described them as follows: 'It is proposed that invitations be sent out for bids on five groups of items. The first would be for one contract on the complete structure; second the same as first, including the erection of the cones but not the fabrication, since this would be more of a shipyard job; third would cover structural steel, cover, sash and doors, but not cones or foundation; fourth, foundations; an fifth, fabrication of cones.' DeFrance's memorandum prompted the NACA to solicit estimates from a large number of companies. Preliminary designs and estimates were prepared and submitted to the Bureau of the Budget and Congress appropriated funds on February 20, 1929. The main construction contract with the J.A. Jones Company of Charlotte, North Carolina was signed one year later on February 12, 1930. It was a peculiar structure as the building's steel framework is visible on the outside of the building. DeFrance described this in NACA TR No. 459: 'The entire equipment is housed in a structure, the outside walls of which serve as the outer walls of the return passages. The over-all length of the tunnel is 434 feet 6 inches, the width 222 feet, and the maximum height 97 feet. The framework is of structural steel....' (pp. 292-293).

  13. Full Stokes polarization imaging camera

    NASA Astrophysics Data System (ADS)

    Vedel, M.; Breugnot, S.; Lechocinski, N.

    2011-10-01

    Objective and background: We present a new version of Bossa Nova Technologies' passive polarization imaging camera. The previous version was performing live measurement of the Linear Stokes parameters (S0, S1, S2), and its derivatives. This new version presented in this paper performs live measurement of Full Stokes parameters, i.e. including the fourth parameter S3 related to the amount of circular polarization. Dedicated software was developed to provide live images of any Stokes related parameters such as the Degree Of Linear Polarization (DOLP), the Degree Of Circular Polarization (DOCP), the Angle Of Polarization (AOP). Results: We first we give a brief description of the camera and its technology. It is a Division Of Time Polarimeter using a custom ferroelectric liquid crystal cell. A description of the method used to calculate Data Reduction Matrix (DRM)5,9 linking intensity measurements and the Stokes parameters is given. The calibration was developed in order to maximize the condition number of the DRM. It also allows very efficient post processing of the images acquired. Complete evaluation of the precision of standard polarization parameters is described. We further present the standard features of the dedicated software that was developed to operate the camera. It provides live images of the Stokes vector components and the usual associated parameters. Finally some tests already conducted are presented. It includes indoor laboratory and outdoor measurements. This new camera will be a useful tool for many applications such as biomedical, remote sensing, metrology, material studies, and others.

  14. Full L.A. treatment

    SciTech Connect

    Wahbeh, V.N.; Clark, J.H.; Naydo, W.R.; Horii, R.S.

    1993-09-01

    The high-purity-oxygen activated sludge process will be used to expand secondary treatment capacity and improve water quality in Santa Monica Bay. The facility is operated by the city of Los Angeles Department of Public Works` Bureau of Sanitation. The overall Hyperion Full Secondary Project is 30% complete, including a new headworks, a new primary clarifier battery, an electrical switch yard, and additional support facilities. The upgrading of secondary facilities is 50% complete, and construction of the digester facilities, the waste-activated sludge thickening facility, and the second phase of the three-phase modification to existing primary clarifier batteries has just begun. The expansion program will provide a maximum monthly design capacity of 19,723 L/s(450 mgd). Hyperion`s expansion program uses industrial treatment techniques rarely attempted in a municipal facility, particularly on such a large scale, including: a user-friendly intermediate pumping station featuring 3.8-m Archimedes screw pumps with a capacity of 5479 L/s each; space-efficient, high-purity-oxygen reactors; a one-of-a-kind, 777-Mg/d oxygen-generating facility incorporating several innovative features that not only save money and energy, but reduce noise; design improvements in 36 new final clarifiers to enhance settling and provide high effluent quality; and egg-shaped digesters to respond to technical and aesthetic design parameters.

  15. Viscoacoustic anisotropic full waveform inversion

    NASA Astrophysics Data System (ADS)

    Qu, Yingming; Li, Zhenchun; Huang, Jianping; Li, Jinli

    2017-01-01

    A viscoacoustic vertical transverse isotropic (VTI) quasi-differential wave equation, which takes account for both the viscosity and anisotropy of media, is proposed for wavefield simulation in this study. The finite difference method is used to solve the equations, for which the attenuation terms are solved in the wavenumber domain, and all remaining terms in the time-space domain. To stabilize the adjoint wavefield, robust regularization operators are applied to the wave equation to eliminate the high-frequency component of the numerical noise produced during the backward propagation of the viscoacoustic wavefield. Based on these strategies, we derive the corresponding gradient formula and implement a viscoacoustic VTI full waveform inversion (FWI). Numerical tests verify that our proposed viscoacoustic VTI FWI can produce accurate and stable inversion results for viscoacoustic VTI data sets. In addition, we test our method's sensitivity to velocity, Q, and anisotropic parameters. Our results show that the sensitivity to velocity is much higher than that to Q and anisotropic parameters. As such, our proposed method can produce acceptable inversion results as long as the Q and anisotropic parameters are within predefined thresholds.

  16. Full-Scale Tunnel (FST)

    NASA Technical Reports Server (NTRS)

    1931-01-01

    Modification of entrance cone of the Full-Scale Tunnel (FST). To the left are the FST guide vanes which Smith DeFrance described in NACA TR No. 459: 'The air is turned at the four corners of each return passage by guide vanes. The vanes are of the curved-airfoil type formed by two intersecting arcs with a rounded nose. The arcs were so chosen as to give a practically constant area through the vanes.' (p. 295) These vanes 'have chords of 3 feet 6 inches and are spaced at 0.41 of a chord length. By a proper adjustment of the angular setting of the vanes, a satisfactory velocity distribution has been obtained and no honeycomb has been found necessary.' (p. 295). Close inspection of the photograph will reveal a number of workers on the scaffolding. The heights were great and the work was quite dangerous. In October 1930, one construction worker working on the roof of the tunnel would die when he stepped off the planking to fetch a tool and fell through an unsupported piece of Careystone to the floor some 70 feet below.

  17. Full-Scale Wind Tunnel

    NASA Technical Reports Server (NTRS)

    1931-01-01

    Construction of Full-Scale Tunnel (FST) balance. Smith DeFrance described the 6-component type balance in NACA TR No. 459 (which also includes a schematic diagram of the balance and its various parts). 'Ball and socket fittings at the top of each of the struts hod the axles of the airplane to be tested; the tail is attached to the triangular frame. These struts are secured to the turntable, which is attached to the floating frame. This frame rests on the struts (next to the concrete piers on all four corners), which transmit the lift forces to the scales (partially visible on the left). The drag linkage is attached to the floating frame on the center line and, working against a known counterweight, transmits the drag force to the scale (center, face out). The cross-wind force linkages are attached to the floating frame on the front and rear sides at the center line. These linkages, working against known counterweights, transmit the cross-wind force to scales (two front scales, face in). In the above manner the forces in three directions are measured and by combining the forces and the proper lever arms, the pitching, rolling, and yawing moments can be computed. The scales are of the dial type and are provided with solenoid-operated printing devices. When the proper test condition is obtained, a push-button switch is momentarily closed and the readings on all seven scales are recorded simultaneously, eliminating the possibility of personal errors.'

  18. All-electron molecular Dirac-Hartree-Fock calculations - The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.; Taylor, Peter R.; Faegri, Knut, Jr.; Partridge, Harry

    1991-01-01

    A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but none of the RECP's considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction.

  19. All-electron molecular Dirac-Hartree-Fock calculations - Properties of the XH4 and XH2 molecules and the reaction energy XH4 yields XH2 + H2, X = Si, Ge, Sn, Pb

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.

    1992-01-01

    Relativistic corrections to a number of properties of the Group IV hydrides are calculated using the Dirac-Hartree-Fock method. The use of first-order perturbation theory is sufficient to obtain relativistic corrections for Ge, but the effects of spin-orbit interaction and other higher-order effects begin to show for Sn and become important for Pb. The energy of the reaction XH4 yields XH2 + H2 (X = Si, Ge, Sn, and Pb) is also calculated. The results are compared with relativistic effective core potential calculations, first-order perturbation theory calculations, and limited experimental data.

  20. All-electron molecular Dirac-Hartree-Fock calculations: The group 4 tetrahydrides CH4, SiH4, GeH4, SnH4 and PbH4

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.; Taylor, Peter R.; Faegri, Knut, Jr.; Partridge, Harry

    1990-01-01

    A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but non of the RECP's considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction.

  1. Endoscopic full-thickness resection: Current status

    PubMed Central

    Schmidt, Arthur; Meier, Benjamin; Caca, Karel

    2015-01-01

    Conventional endoscopic resection techniques such as endoscopic mucosal resection or endoscopic submucosal dissection are powerful tools for treatment of gastrointestinal neoplasms. However, those techniques are restricted to superficial layers of the gastrointestinal wall. Endoscopic full-thickness resection (EFTR) is an evolving technique, which is just about to enter clinical routine. It is not only a powerful tool for diagnostic tissue acquisition but also has the potential to spare surgical therapy in selected patients. This review will give an overview about current EFTR techniques and devices. PMID:26309354

  2. Full Stokes glacier model on GPU

    NASA Astrophysics Data System (ADS)

    Licul, Aleksandar; Herman, Frédéric; Podladchikov, Yuri; Räss, Ludovic; Omlin, Samuel

    2015-04-01

    Two different approaches are commonly used in glacier ice flow modeling: models based on asymptotic approximations of ice physics and full stokes models. Lower order models are computationally lighter but reach their limits in regions of complex flow, while full Stokes models are more exact but computationally expansive. To overcome this constrain, we investigate the potential of GPU acceleration in glacier modeling. The goal of this preliminary research is to develop a three-dimensional full Stokes numerical model and apply it to the glacier flow. We numerically solve the nonlinear Stokes momentum balance equations together with the incompressibility equation. Strong nonlinearities for the ice rheology are also taken into account. We have developed a fully three-dimensional numerical MATLAB application based on an iterative finite difference scheme. We have ported it to C-CUDA to run it on GPUs. Our model is benchmarked against other full Stokes solutions for all diagnostic ISMIP-HOM experiments (Pattyn et al.,2008). The preliminary results show good agreement with the other models. The major advantages of our programming approach are simplicity and order 10-100 times speed-up in comparison to serial CPU version of the code. Future work will include some real world applications and we will implement the free surface evolution capabilities. References: [1] F. Pattyn, L. Perichon, A. Aschwanden, B. Breuer, D.B. Smedt, O. Gagliardini, G.H. Gudmundsson, R.C.A. Hindmarsh, A. Hubbard, J.V. Johnson, T. Kleiner, Y. Konovalov, C. Martin, A.J. Payne, D. Pollard, S. Price, M. Ruckamp, F. Saito, S. Sugiyama, S., and T. Zwinger, Benchmark experiments for higher-order and full-Stokes ice sheet models (ISMIP-HOM), The Cryosphere, 2 (2008), 95-108.

  3. Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O.

    PubMed

    Li, Jun; Dawes, Richard; Guo, Hua

    2013-08-21

    Extensive high-level ab initio calculations were performed on the ground electronic state of ClH2O. The barrier region for the title reaction was found to have significant multi-reference character, thus favoring the multi-reference configuration interaction (MRCI) method over single-reference methods such as coupled-cluster. A full-dimensional global potential energy surface was developed by fitting about 25 000 MRCI points using the permutation invariant polynomial method. The reaction path features a "late" barrier flanked by deep pre- and post-barrier wells. Calculated rate constants for the forward reaction are in reasonable agreement with experiment, suggesting a good representation of the forward barrier. The dynamics of the forward reaction was also investigated using a quasi-classical trajectory method at energies just above the barrier. While the OH bond is found to be a spectator, the HCl product has significant rotational excitation. The reaction proceeds via both direct rebound and stripping mechanisms, leading to backward and sideways scattering.

  4. Spectroscopic Properties and Potential Energy Curves for 21 Electronic States of CrH

    NASA Astrophysics Data System (ADS)

    Dai, D. G.; Balasubramanian, K.

    1993-10-01

    Spectroscopic constants and potential energy curves of 21 electronic states of CrH are obtained using the all-electron complete active space multiconfiguration self-consistent field (CASMCSCF) followed by first-order configuration interaction (FOCI) and full second-order CI (SOCI) and multireference CI including Rydberg states calculations. The ground state of CrH is found to be of 6Σ+ symmetry with re = 1.690 Å, ωe = 1592 cm-1, De = 2.11 eV, and μe = 3.864 D at the SOCI level. Several optical transitions for CrH are predicted. Our computations support the reassignment of the state perturbing the A-X system to 4Σ+ suggested by Ram et al. Our computed spectroscopic constants for the A, X, and a 4Σ+ state are in excellent agreement with the experimental values reported by Ram et al.

  5. Full-field optical micro-angiography

    NASA Astrophysics Data System (ADS)

    Wang, Mingyi; Zeng, Yaguang; Liang, Xianjun; Lu, Xuanlong; Feng, Guanping; Han, Dingan; Yang, Guojian

    2014-02-01

    We present a detailed description of full-field optical micro-angiography on the basis of frequency-domain laser speckle imaging with intensity fluctuation modulation (LSI-IFM). The imaging approach works based on the instantaneous local intensity fluctuation realized via the combination of short exposure and low sampling rate of a camera and appropriate magnification of a microscope. In vivo experiments on mouse ear verify the theoretical description we made for the imaging mechanism and demonstrate the ability of LSI-IFM as optical micro-angiography. By introducing a fundus camera into LSI-IFM system, our approach has a potential application in label-free retina optical micro-angiography.

  6. Full body powder antichip. Final report

    SciTech Connect

    1996-04-17

    Chipping is the major paint defect listed for automobile customer dissatisfaction. The improved chip resistance and smoother paint surfaces produced by full body powder antichip will result in greater customer satisfaction and greater demand for US-produced automobiles. Powder antichip contains virtually no solvent, thereby reducing the potential VOC emissions from Newark Assembly by more than 90 tons per year as compared to the solvent-borne material presently applied in most full body applications. Since Newark Assembly Plant is in a severe non-attainment air quality area, which must demonstrate a 15% reduction in emissions by 1996, projects such as this are crucial to the longevity of industry in this region. The liquid paint spray systems include incineration of the oven volatile organic compounds (VOC`s) at 1,500 F. Since there are minimal VOC`s in powder coatings and the only possible releases occur only during polymerization, incineration is not required. The associated annual savings resulting from the elimination of the incinerator utilized on the liquid spray system is 1.44 {times} 10{sup 10} BTU`s per unit installed. The annual cost savings is approximately $388 thousand, far below the original estimates.

  7. Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

    SciTech Connect

    Wadt, W.R.; Hay, P.J.

    1985-01-01

    A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all-electron numerical Hartree--Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the relativistic Hartree--Fock atomic wave functions of Cowan which incorporate the Darwin and mass--velocity terms. Energy-optimized valence basis sets of (3s3p) primitive Gaussians are presented for use with the ECP's. Comparisons between all-electron and valence-electron ECP calculations are presented for NaF, NaCl, Cl/sub 2/, Cl/sub 2//sup -/, Br/sub 2/, Br/sub 2//sup -/, and Xe/sub 2//sup +/. The results show that the average errors introduced by the ECP's are generally only a few percent.

  8. Five Possible Work Profiles for Full-Time Academic Advisors

    ERIC Educational Resources Information Center

    Steele, George

    2006-01-01

    Five potential work profiles for full-time academic advisors, based on the impact of technology, are proposed. The forces accelerating the impact of technology are identified, and the impact of emerging technologies on full-time advisor practice is discussed.

  9. Full Life Wind Turbine Gearbox Lubricating Fluids

    SciTech Connect

    Lutz, Glenn A.; Jungk, Manfred; Bryant, Jonathan J.; Lauer, Rebecca S.; Chobot, Anthony; Mayer, Tyler; Palmer, Shane; Kauffman, Robert E.

    2012-02-28

    the lubricating fluids performance under the most extreme conditions. The PAO Reference oil also passed its testing without any noticeable deterioration of the gear surface. However the PAO Reference oil was replaced midway through the progressive loading, as the lubricant was burned in an attempt to raise the sump temperature to the same levels as for the PFPE. Both materials experienced a decrease of viscosity during their respective run times. The viscosity index decreased for the PAO there while there was a slight increase for the PFPE. FZG laboratory gear tests and measurements of the drive motor's current during the full scale gear box trial were made to characterize the relative efficiency between the PFPE fluid and the PAO Reference oil. In the FZG laboratory efficiency test, the PFPE fluids show much higher churning losses due to their higher viscosity and density. The analysis seems to show that the efficiency correlates better to dynamic viscosity than any other of the measured metrics such as film thickness. In load stages where the load, speed and temperature are similar, the PFPE fluid has a greater film thickness and theoretical gear protection, but requires a larger current for the drive motor than the PAO. However in load stages where the film thickness is the same, the PFPE fluid's reduced dynamic viscosity gives it a slight efficiency advantage relative to the PAO reference oil. Ultimately, many factors such as temperature, rotational speed, and fluid viscosity combine in a complex fashion to influence the results. However, the PFPE's much lower change of viscosity with respect to temperature, allows variations in designing an optimum viscosity to balance efficiency versus gear protection. Economic analysis was done using Cost of Energy calculations. The results vary from 5.3% for a 'Likely Case' to 16.8% for a 'Best Case' scenario as potential cost improvement by using PFPE as the gearbox lubricating fluid. It is important to note the largest

  10. Full Color Generation Using Silver Tandem Nanodisks.

    PubMed

    Wang, Hao; Wang, Xiaolong; Yan, Chen; Zhao, Hua; Zhang, Jingwen; Santschi, Christian; Martin, Olivier J F

    2017-03-27

    Plasmonic effects associated with metallic nanostructures have been widely studied for color generation. It became apparent that highly saturated and bright colors are hard to obtain, and very small nanostructures need to be fabricated. To address this issue, in this study, we employ metal-insulator-metal sandwich nanodisks that support enhanced in-phase electric dipole modes, which are blue-shifted with respect to a single metal disk. The blue shift enables the generation of short wavelength colors with larger nanostructures. The radiation modes hybridize with the Wood's anomaly in periodic structures, creating narrow and high-resonance peaks in the reflection and deep valleys in the transmission spectra, thus producing vivid complementary colors in both cases. Full colors can be achieved by tuning the radius of the nanodisks and the periodicity of the arrays. Good agreement between simulations and experiments is demonstrated and analyzed in CIE1931, sRGB, and HSV color spaces. The presented method has potential for applications in imaging, data storage, ultrafine displays, and plasmon-based biosensors.

  11. Full waveform inversion for mechanized tunneling reconnaissance

    NASA Astrophysics Data System (ADS)

    Lamert, Andre; Musayev, Khayal; Lambrecht, Lasse; Friederich, Wolfgang; Hackl, Klaus; Baitsch, Matthias

    2016-04-01

    In mechanized tunnel drilling processes, exploration of soil structure and properties ahead of the tunnel boring machine can greatly help to lower costs and improve safety conditions during drilling. We present numerical full waveform inversion approaches in time and frequency domain of synthetic acoustic data to detect different small scale structures representing potential obstacles in front of the tunnel boring machine. With the use of sensitivity kernels based on the adjoint wave field in time domain and in frequency domain it is possible to derive satisfactory models with a manageable amount of computational load. Convergence to a suitable model is assured by the use of iterative model improvements and gradually increasing frequencies. Results of both, time and frequency approach, will be compared for different obstacle and source/receiver setups. They show that the image quality strongly depends on the used receiver and source positions and increases significantly with the use of transmission waves due to the installed receivers and sources at the surface and/or in bore holes. Transmission waves lead to clearly identified structure and position of the obstacles and give satisfactory guesses for the wave speed. Setups using only reflected waves result in blurred objects and ambiguous position of distant objects and allow to distinguish heterogeneities with higher or lower wave speed, respectively.

  12. Full-Text Databases in Medicine.

    ERIC Educational Resources Information Center

    Sievert, MaryEllen C.; And Others

    1995-01-01

    Describes types of full-text databases in medicine; discusses features for searching full-text journal databases available through online vendors; reviews research on full-text databases in medicine; and describes the MEDLINE/Full-Text Research Project at the University of Missouri (Columbia) which investigated precision, recall, and relevancy.…

  13. Full Electric Field Control of Exchange Bias

    NASA Astrophysics Data System (ADS)

    Wu, Stephen

    2014-03-01

    Exchange bias is the shift of a magnetic hysteresis curve due to interfacial magnetic coupling between a ferromagnet (FM) and an antiferromagnet (AFM). This ubiquitous effect has long been used in the electronics industry to bias the magnetization of FM layers in magnetic devices. Its continued understanding is of critical importance to advance the development of future high-density magnetic storage media and other novel magnetic devices. However, due to the technological limitations of manipulating and observing an atomically thin interface, exchange bias is not well understood. In this talk we present a multiferroic field effect device with BiFeO3 (BFO) (antiferromagnetic-ferroelectric) as the gate dielectric and La0.7Sr0.3MnO3 (LSMO) (ferromagnetic) as the conducting channel, which exhibits the direct, bipolar electric control of exchange bias. Here the magnetic states at the AFM/FM interface can be directly manipulated with electric fields and the results can be observed as a change in exchange bias polarity and magnitude. Control of exchange bias at this level has significant implications because it represents a form of electric field control of magnetism and may potentially offer a route toward the eventual full electric field control of magnetization. In this device, exchange bias is reversibly switched between two stable states with opposite exchange bias polarities upon ferroelectric poling of the BFO. No field cooling, temperature cycling, or additional applied magnetic or electric field beyond BFO poling is needed for this bipolar modulation effect. Detailed temperature dependent measurements and a model will be presented which will attribute this effect to the coupled antiferromagnetic-ferroelectric order in BFO along with the modulation of interfacial exchange interactions due to ionic displacement of Fe3+ in BFO relative to Mn3 + / 4 + in LSMO.

  14. Composite hull for full-ocean depth

    SciTech Connect

    Garvey, R.E.; Hawkes, G.S.

    1990-01-01

    A lightweight and economical modular design concept for a manned submersible is proposed to give two passengers repeated access to the deepest parts of the ocean in a safe, comfortable, and efficient manner. This versatile craft will allow work and exploration to be accomplished at moderate to maximum depths without any compromise in terms of capabilities or operating cost. Its design follows the experience acquired from the numerous existing minimum volume'' pressure hull submersible, and represents a radical departure from conventional designs. This paper addresses issues of gaining effective, safe working access for full ocean depth. Cylindrical composite hulls have the potential to achieve positive buoyancy sufficient to carry personnel and equipment swiftly back to the surface after completing exploration of the deepest ocean. Buoyancy for a submersible is similar to lift for an airplane, except that without lift, the airplane remains on the surface, but without buoyancy, the submersible never returns to the surface. There are two means of achieving buoyancy. The traditional method used to steel, titanium, or aluminium alloy deep-ocean vehicles is to add a very large buoy to compensate for the negative buoyancy of the hull. The alternate method is for the hull to displace more than its weight in water. This requires at least twice compression strength per unit mass of hull than steel, titanium, or aluminum alloys can provide. Properly constructed organic-matrix composites are light and strong enough to form a dry, 1-atm cabin with buoyancy to carry research staff and equipment to any depth in the ocean. Three different composite hull configurations are presented. Each is capable of serving as a cabin for a two-person crew. None would displace more than 4 tons of seawater. 30 refs., 3 figs., 1 tab.

  15. FULL POLARIZATION SPECTRA OF 3C 279

    SciTech Connect

    Homan, D. C.; Lister, M. L.; Aller, H. D.; Aller, M. F.; Wardle, J. F. C. E-mail: mlister@physics.purdue.edu E-mail: mfa@umich.edu

    2009-05-01

    We report the results of parsec-scale, multifrequency Very Long Baseline Array observations of the core region of 3C 279 in Stokes I, linear polarization, and circular polarization. These full polarization spectra are modeled by radiative transfer simulations to constrain the magnetic field and particle properties of the parsec-scale jet in 3C 279. We find that the polarization properties of the core region, including the amount of linear polarization, the amount and sign of Faraday rotation, and the amount and sign of circular polarization can be explained by a consistent physical picture. The base of the jet, component D, is modeled as an inhomogeneous Blandford-Koenigl style conical jet dominated by a vector-ordered poloidal magnetic field along the jet axis, and we estimate its net magnetic flux. This poloidal field is responsible for the linear and circular polarization from this inhomogeneous component. Farther down the jet, the magnetic field in two homogeneous features is dominated by local shocks and a smaller fraction of vector-ordered poloidal field remains along the jet axis. This remaining poloidal field provides internal Faraday rotation which drives Faraday conversion of linear polarization into circular polarization from these components. In this picture, we find the jet to be kinetically dominated by protons with the radiating particles being dominated by electrons at an approximate fraction of {approx}>75%, still allowing the potential for a significant admixture of positrons. Based on the amounts of Faraday conversion deduced for the homogeneous components, we find a plausible range for the lower cutoff in the relativistic particle energy spectrum to be 5 {approx}< {gamma} {sub l} {approx}< 35. The physical picture described here is not unique if the observed Faraday rotation and depolarization occur in screens external to the jet; however, we find the joint explanation of linear and circular polarization observations from a single set of

  16. Academic Journal Embargoes and Full Text Databases.

    ERIC Educational Resources Information Center

    Brooks, Sam

    2003-01-01

    Documents the reasons for embargoes of academic journals in full text databases (i.e., publisher-imposed delays on the availability of full text content) and provides insight regarding common misconceptions. Tables present data on selected journals covering a cross-section of subjects and publishers and comparing two full text business databases.…

  17. Wavefield Compression for Full-Waveform Inversion

    NASA Astrophysics Data System (ADS)

    Boehm, Christian; Fichtner, Andreas; de la Puente, Josep; Hanzich, Mauricio

    2015-04-01

    We present compression techniques tailored to iterative nonlinear minimization methods that significantly reduce the memory requirements to store the forward wavefield for the computation of sensitivity kernels. Full-waveform inversion on 3d data sets requires massive computing and memory capabilities. Adjoint techniques offer a powerful tool to compute the first and second derivatives. However, due to the asynchronous nature of forward and adjoint simulations, a severe bottleneck is introduced by the necessity to access both wavefields simultaneously when computing sensitivity kernels. There exist two opposing strategies to deal with this challenge. On the one hand, conventional approaches save the whole forward wavefield to the disk, which yields a significant I/O overhead and might require several terabytes of storage capacity per seismic event. On the other hand, checkpointing techniques allow to trade an almost arbitrary amount of memory requirements for a - potentially large - number of additional forward simulations. We propose an alternative approach that strikes a balance between memory requirements and the need for additional computations. Here, we aim at compressing the forward wavefield in such a way that (1) the I/O overhead is reduced substantially without the need for additional simulations, (2) the costs for compressing/decompressing the wavefield are negligible, and (3) the approximate derivatives resulting from the compressed forward wavefield do not affect the rate of convergence of a Newton-type minimization method. To this end, we apply an adaptive re-quantization of the displacement field that uses dynamically adjusted floating-point accuracies - i.e., a locally varying number of bits - to store the data. Furthermore, the spectral element functions are adaptively downsampled to a lower polynomial degree. In addition, a sliding-window cubic spline re-interpolates the temporal snapshots to recover a smooth signal. Moreover, a preprocessing step

  18. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

    SciTech Connect

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass--velocity and Darwin relativistic effects into the potential. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All-electron and valence-electron atomic excitation energies are also compared for the low-lying states of Sc--Hg, and the valence-electron calculations are found to reproduce the all-electron excitation energies (typically within a few tenths of an eV).

  19. The Weaknesses of Full-Text Searching

    ERIC Educational Resources Information Center

    Beall, Jeffrey

    2008-01-01

    This paper provides a theoretical critique of the deficiencies of full-text searching in academic library databases. Because full-text searching relies on matching words in a search query with words in online resources, it is an inefficient method of finding information in a database. This matching fails to retrieve synonyms, and it also retrieves…

  20. Education, Wechler's Full Scale IQ and "g."

    ERIC Educational Resources Information Center

    Colom, Roberto; Abad, Francisco J.; Garcia, Luis F.; Juan-Espinosa, Manuel

    2002-01-01

    Investigated whether average Full Scale IQ (FSIQ) differences can be attributed to "g" using the Spanish standardization sample of the Wechsler Adult Intelligence Scale III (WAIS III) (n=703 females and 666 men). Results support the conclusion that WAIS III FSIQ does not directly or exclusively measure "g" across the full range…

  1. About Reformulation in Full-Text IRS.

    ERIC Educational Resources Information Center

    Debili, Fathi; And Others

    1989-01-01

    Analyzes different kinds of reformulations used in information retrieval systems where full text databases are accessed through natural language queries. Tests of these reformulations on large full text databases managed by the Syntactic and Probabilistic Indexing and Retrieval of Information in Texts (SPIRIT) system are described, and an expert…

  2. Full-Day Kindergarten Programs. ERIC Digest.

    ERIC Educational Resources Information Center

    Rothenberg, Dianne

    Changes in American society and education over the last 20 years have contributed to the popularity of all-day, every-day kindergarten programs. Full-day kindergarten is popular for a number of reasons. Full-day programs eliminate the need to provide buses and crossing guards at mid-day. In high-poverty schools, state and federal funding for…

  3. 28 CFR 42.213 - Full hearing.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 28 Judicial Administration 1 2013-07-01 2013-07-01 false Full hearing. 42.213 Section 42.213... Justice System Improvement Act of 1979 § 42.213 Full hearing. (a) At any time after notification of..., a State government or unit of general local government may request a hearing on the record...

  4. Where Full-Text Is Viable.

    ERIC Educational Resources Information Center

    Cotton, P. L.

    1987-01-01

    Defines two types of online databases: source, referring to those intended to be complete in themselves, whether full-text or abstracts; and bibliographic, meaning those that are not complete. Predictions are made about the future growth rate of these two types of databases, as well as full-text versus abstract databases. (EM)

  5. Automated Simplification of Full Chemical Mechanisms

    NASA Technical Reports Server (NTRS)

    Norris, A. T.

    1997-01-01

    A code has been developed to automatically simplify full chemical mechanisms. The method employed is based on the Intrinsic Low Dimensional Manifold (ILDM) method of Maas and Pope. The ILDM method is a dynamical systems approach to the simplification of large chemical kinetic mechanisms. By identifying low-dimensional attracting manifolds, the method allows complex full mechanisms to be parameterized by just a few variables; in effect, generating reduced chemical mechanisms by an automatic procedure. These resulting mechanisms however, still retain all the species used in the full mechanism. Full and skeletal mechanisms for various fuels are simplified to a two dimensional manifold, and the resulting mechanisms are found to compare well with the full mechanisms, and show significant improvement over global one step mechanisms, such as those by Westbrook and Dryer. In addition, by using an ILDM reaction mechanism in a CID code, a considerable improvement in turn-around time can be achieved.

  6. Primary Care Sports Medicine: A Full-Timer's Perspective.

    ERIC Educational Resources Information Center

    Moats, William E.

    1988-01-01

    This article describes the history and structure of a sports medicine facility, the patient care services it offers, and the types of injuries treated at the center. Opportunities and potentials for physicians who wish to enter the field of sports medicine on a full-time basis are described, as are steps to take to prepare to do so. (Author/JL)

  7. Full employment maintenance in the private sector

    NASA Technical Reports Server (NTRS)

    Young, G. A.

    1976-01-01

    Operationally, full employment can be accomplished by applying modern computer capabilities, game and decision concepts, and communication feedback possibilities, rather than accepted economic tools, to the problem of assuring invariant full employment. The government must provide positive direction to individual firms concerning the net number of employees that each firm must hire or refrain from hiring to assure national full employment. To preserve free enterprise and the decision making power of the individual manager, this direction must be based on each private firm's own numerical employment projections.

  8. Full-charge indicator for battery chargers

    NASA Technical Reports Server (NTRS)

    Cole, Steven W. (Inventor)

    1983-01-01

    A full-charge indicator for battery chargers, includes a transistor which is in a conductive state as long as charging current to the battery is not less than a level which indicates that the battery did not reach full charge. When the battery reaches full charge, a voltage drop in a resistor in the charging current path is not sufficient to maintain the transistor in a conducting state, and therefore it is switched off. When this occurs an LED is turned on, to indicate a full charge state of the battery. A photocoupler together with a photocoupler transistor are included. When the transistor is off, the photocoupler activates the photocoupler transistor to shunt out a resistor, thereby reducing the charging current to the battery to a float charging current and prevent the battery from being overcharged and damaged.

  9. 28 CFR 40.15 - Full certification.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... effective, the Attorney General shall grant full certification. Such certification shall remain in effect unless and until the Attorney General finds reasonable cause to believe that the grievance procedure...

  10. JWST Full Scale Model Being Built

    NASA Video Gallery

    : The full-scale model of the James Webb Space Telescope is constructed for the 2010 World Science Festival in Battery Park, NY. The model takes about five days to construct. This video contains a ...

  11. Live a Full Life with Fibro

    MedlinePlus

    ... Live a Full Life with Fibro Page Content Fibromyalgia is a chronic pain condition that affects 10 ... family, you can live an active life with fibromyalgia. Talking with Your Physician Take the first step ...

  12. Effects of Full Spectrum Lighting in Submarines

    DTIC Science & Technology

    1987-04-09

    The subjects rated their health as being better under full-spectrum light, but this was not accompanied by higher ratings of mood or quality of sleep ...full-spectrum light and rated their health as being better under this light, but this was not accompanied by higher ratings of mood or quality of sleep ...the elderly in the northern United States (Neer, 1985) and must be due to insufficient exposure to sunlight (Holick, 1985). Light also indirectly

  13. Orbital-dependent functionals in FLAPW: hybrid functionals and optimized effective potentials

    NASA Astrophysics Data System (ADS)

    Blügel, Stefan

    2011-03-01

    Orbital-dependent functionals are a new class of exchange-correlation (xc) functionals for density-functional theory. Hybrid functionals combine a local or semi-local xc functional with a nonlocal orbital-dependent exchange functional and improve the band gaps of semiconductors and insulators as well as the description of localized states. As an alternative to nonlocal hybrid potentials, one can also construct local optimized effective potentials (OEP) from the exact exchange (EXX) functional. So far, most implementations for periodic systems use a pseudopotential plane-wave approach. We present an efficient all-electron, full-potential implementation of the PBE0 and HSE hybrid functionals as well as the OEP-EXX functional within the FLAPW method (Fleur code: www.flapw.de). Results for prototype semiconductors and insulators are in very good agreement with other implementations. We will demonstrate the improvement over conventional local or semilocal functionals for oxide materials and focus in particular on systems where standard functionals yield qualitatively wrong results. In particular, we will discuss the geometric and magnetic structures of EuO and GdN. Additionally, we will address the possibility of using the hybrid-functional ground state as starting point for a GW quasiparticle correction and show results for complex perovskite systems. Financial support from the DFG through the Priority Program 1145 and the Helmholtz association through the Young Investigators Group Program, contract VH-NG-409, is gratefully acknowledged.

  14. Simultaneous Inversion of Full Data Bandwidth by Tomographic Full Waveform Inversion

    NASA Astrophysics Data System (ADS)

    Almomin, A. A.; Biondi, B. C.

    2015-12-01

    The convergence of full-waveform inversion can be improved by extending the velocity model along either the subsurface-offset axis or the time-lag axis. The extension of the velocity model along the time-lag axis enables us to linearly model large time shifts caused by velocity perturbations. This linear modeling was based on a new linearization of the scalar wave equation in which perturbation of the extended slowness squared was convolved in time with the second time derivative of the background wavefield. The linearization was accurate for reflected events and transmitted events. We determined that it can effectively model conventional reflection data as well as modern long-offset data containing diving waves. It also enabled the simultaneous inversion of reflections and diving waves, even when the starting velocity model was far from being accurate. We solved the optimization problem related to the inversion with a nested algorithm. The inner iterations were based on the proposed linearization and on a mixing of scales between the short- and long-wavelength components of the velocity model. We significantly improved the convergence rate by preconditioning the extended model to balance the amplitude-versus-angle behavior of the wave-equation and by imposing wavelength continuation of the gradient in the outer loop. Numerical tests performed on synthetic data modeled on the Marmousi model and on Chevron's FWI blind-test data demonstrated the global convergence properties as well as the high-resolution potential of the proposed method.

  15. Reinforced Soil Ammunition Magazine Full Scale Tests

    DTIC Science & Technology

    1994-08-01

    equivalent to the protection criteria required for civil defense shelters in Israel and protective structures for the IDF. The reinforced soil structure...structures as well as civil defense shelters . As the reinforced soil structure technology showed great potential, it was recommended to continue the research

  16. Preparing for full-risk capitation.

    PubMed

    Fine, A

    1998-03-01

    Full-risk capitation arrangements involve shared financial risk among all participants and place providers at risk not only for their own financial performance, but also for the performance of other providers in the network. Providers that wish to assume full risk must understand the types of risks they need to manage to ensure financial success for all network participants. They also must choose a method of paying network participants. The five principal physician payment models currently used in conjunction with full-risk capitation contracts are fee-for-service, salary, entrepreneurial, subcapitation, and hospital reimbursement. No matter which model is used, measurement and feedback systems should be established to increase the effectiveness of the payment systems. Such measurement and feedback systems should facilitate risk management, cost management, process management, revenue distribution, and contract renegotiation and follow-up monitoring.

  17. Full Discharges in Fermilab's Electron Cooler

    NASA Astrophysics Data System (ADS)

    Prost, L. R.; Shemyakin, A.

    2006-03-01

    Fermilab's 4.3 MeV electron cooler is based on an electrostatic accelerator, which generates a DC electron beam in an energy recovery mode. Effective cooling of the antiprotons in the Recycler requires that the beam remains stable for hours. While short beam interruptions do not deteriorate the performance of the Recycler ring, the beam may provoke full discharges in the accelerator, which significantly affect the duty factor of the machine as well as the reliability of various components. Although cooling of 8 GeV antiprotons has been successfully achieved, full discharges still occur in the current setup. The paper describes factors leading to full discharges and ways to prevent them.

  18. Toward full mental health parity and beyond.

    PubMed

    Gitterman, D P; Sturm, R; Scheffler, R M

    2001-01-01

    The 1996 Mental Health Parity Act (MHPA), which became effective in January 1998, is scheduled to expire in September 2001. This paper examines what the MHPA accomplished and steps toward more comprehensive parity. We explain the strategic and self-reinforcing link of parity with managed behavioral health care and conclude that the current path will be difficult to reverse. The paper ends with a discussion of what might be behind the claims that full parity in mental health benefits is insufficient to achieve true equity and whether additional steps beyond full parity appear realistic or even desirable.

  19. Full-duplex optical communication system

    NASA Technical Reports Server (NTRS)

    Shay, Thomas M. (Inventor); Hazzard, David A. (Inventor); Horan, Stephen (Inventor); Payne, Jason A. (Inventor)

    2004-01-01

    A method of full-duplex electromagnetic communication wherein a pair of data modulation formats are selected for the forward and return data links respectively such that the forward data electro-magnetic beam serves as a carrier for the return data. A method of encoding optical information is used wherein right-hand and left-hand circular polarizations are assigned to optical information to represent binary states. An application for an earth to low earth orbit optical communications system is presented which implements the full-duplex communication and circular polarization keying modulation format.

  20. Management of full thickness burns to lactating breasts.

    PubMed

    Giele, H P; Nguyen, H; Wood, F; Crocker, A D

    1994-06-01

    A 19-year-old female sustained 8 per cent full thickness petrol flame burns to the neck, chest, breasts, upper abdomen and portions of the right upper limb. The patient had been breast-feeding until the time of the injury. Following assessment of the risks of potential complications such as engorgement, hyperprolactinaemia, mastitis, milk fistulae, glandular loss, scarring and nipple distortion, surgical tangential excision was delayed until bromocriptine produced cessation of lactation and breast involution occurred. This case report demonstrates that consideration of the potential problems in burns to the lactating breasts and prophylactic management can lead to successful healing and probable restoration of function.

  1. Aircraft Engineering Conference 1934 - Full Scale Tunnel

    NASA Technical Reports Server (NTRS)

    1934-01-01

    Gathered together in the only facility big enough to hold them, attendees at Langleys 1934 aircraft Engineering Conference pose in the Full Scale Wind Tunnel underneath a Boeing P-26A Peashooter. Present, among other notables, were Orville Wright, Charles Lindbergh, and Howard Hughes.

  2. Keeping Rural Schools up to Full Speed

    ERIC Educational Resources Information Center

    Beesley, Andrea

    2011-01-01

    Rural schools are long accustomed to meeting challenges in innovative ways. For them, the challenge is not so much a lack of technology as it is adequate internet access, which affects both teachers and students. In this article, the author discusses how to keep rural schools up to full speed. The author suggests that the best approach when…

  3. Adaptive, full-spectrum solar energy system

    DOEpatents

    Muhs, Jeffrey D.; Earl, Dennis D.

    2003-08-05

    An adaptive full spectrum solar energy system having at least one hybrid solar concentrator, at least one hybrid luminaire, at least one hybrid photobioreactor, and a light distribution system operably connected to each hybrid solar concentrator, each hybrid luminaire, and each hybrid photobioreactor. A lighting control system operates each component.

  4. Selecting Full-Text Undergraduate Periodicals Databases.

    ERIC Educational Resources Information Center

    Still, Julie M.; Kassabian, Vibiana

    1999-01-01

    Examines how libraries and librarians can compare full-text general periodical indices, using ProQuest Direct, Periodical Abstracts (via Ovid), and EBSCOhost as examples. Explores breadth and depth of coverage; manipulation of results (email/download/print); ease of use (searching); and indexing quirks. (AEF)

  5. Are Full-Time MBAs Performing?

    ERIC Educational Resources Information Center

    Rowland, Caroline Ann; Hall, Roger David

    2012-01-01

    Full-time MBA students amount to about one-third of the 26,000 students enrolled on MBA programmes at UK universities. The programmes have become increasingly international in student composition and concerns have been expressed about performance, quality and comparability between programmes. Research into predictors of MBA success has been…

  6. Full Text Journal Subscriptions: An Evolutionary Process.

    ERIC Educational Resources Information Center

    Luther, Judy

    1997-01-01

    Provides an overview of companies offering Web accessible subscriptions to full text electronic versions of scientific, technical, and medical journals (Academic Press, Blackwell, EBSCO, Elsevier, Highwire Press, Information Quest, Institute of Physics, Johns Hopkins University Press, OCLC, OVID, Springer, and SWETS). Also lists guidelines for…

  7. Reconfigurable Full-Page Braille Displays

    NASA Technical Reports Server (NTRS)

    Garner, H. Douglas

    1994-01-01

    Electrically actuated braille display cells of proposed type arrayed together to form full-page braille displays. Like other braille display cells, these provide changeable patterns of bumps driven by digitally recorded text stored on magnetic tapes or in solid-state electronic memories. Proposed cells contain electrorheological fluid. Viscosity of such fluid increases in strong electrostatic field.

  8. Towards Full Employment in a Modern Society.

    ERIC Educational Resources Information Center

    Department for Education and Employment, London (England).

    This document outlines how the government of the United Kingdom intends to achieve and sustain full employment and social justice across the country. Chapter 1 discusses the United Kingdom's economic, educational, and social problems and details plans to solve them through a policy based on the following principles: (1) building an economy with…

  9. Full and Partial Cloaking in Electromagnetic Scattering

    NASA Astrophysics Data System (ADS)

    Deng, Youjun; Liu, Hongyu; Uhlmann, Gunther

    2017-01-01

    In this paper, we consider two regularized transformation-optics cloaking schemes for electromagnetic (EM) waves. Both schemes are based on the blowup construction with the generating sets being, respectively, a generic curve and a planar subset. We derive sharp asymptotic estimates in assessing the cloaking performances of the two constructions in terms of the regularization parameters and the geometries of the cloaking devices. The first construction yields an approximate full-cloak, whereas the second construction yields an approximate partial-cloak. Moreover, by incorporating properly chosen conducting layers, both cloaking constructions are capable of nearly cloaking arbitrary EM contents. This work complements the existing results in Ammari et al. (SIAM J Appl Math 73:2055-2076, 2013), Bao and Liu (SIAM J Appl Math 74:724-742, 2014), Bao et al. (J Math Pure Appl (9) 101:716-733, 2014) on approximate EM cloaks with the generating set being a singular point, and it also extends Deng et al. (On regularized full- and partial-cloaks in acoustic scat- tering. Preprint, arXiv:1502.01174, 2015), Li et al. (Commun Math Phys, 335:671-712, 2015) on regularized full and partial cloaks for acoustic waves governed by the Helmholtz system to the more challenging EM case governed by the full Maxwell system.

  10. Incomes of Home Economists Employed Full Time.

    ERIC Educational Resources Information Center

    Townsley, Carolyn J.; And Others

    1984-01-01

    Presents data from the 1979 American Home Economics Association survey on 11,229 home economists employed full time (68 percent of all respondents). Illustrates how education, sex, minority status, academic major, and type of employer affect home economists' incomes. (SK)

  11. Treatment of Childhood Encopresis: Full Cleanliness Training

    ERIC Educational Resources Information Center

    Arnold, Susan; Doleys, Daniel M.

    1975-01-01

    Full Cleanliness Training (a procedure in which the trainee is required to correct the results of inappropriate toileting behavior by cleaning himself and his clothing) was used in combination with positive reinforcement to deal with a trainable retarded 8 year old boy with encopresis and a toilet phobia. (Author/CL)

  12. Strontium Removal: Full-Scale Ohio Demonstrations

    EPA Science Inventory

    The objectives of this presentation are to present a brief overview of past bench-scale research to evaluate the impact lime softening on strontium removal from drinking water and present full-scale drinking water treatment studies to impact of lime softening and ion exchange sof...

  13. Optics for full-parallax holographic stereograms

    NASA Astrophysics Data System (ADS)

    Klug, Michael A.; Klein, Arno; Plesniak, Wendy J.; Kropp, Adam B.; Chen, Benjie

    1997-04-01

    In the evolution of synthetic holography as a viable medium for industrial design and scientific visualization, the inclusion of full parallax represents a logical next step from the previous horizontal parallax-only approaches. The significant increase in full-parallax information content implies the need for high speed perspective view synthesis, optimized mechano-optical recording systems, and novel hologram illumination approaches. This paper outlines recording techniques for producing full-parallax holographic stereograms of computer-synthesized and acquired data. We document on-the-fly high-speed rendering software that integrates the printing and image-synthesis steps. In the interest of hologram printer size control, approaches for optical image plane enlargement are highlighted, and successful examples of A4-size (30 cm X 21 cm) full- parallax images are presented. We assess perspective-view array and image-plane pixel resolutions and their effect on overall image quality, in particular with respect to medium- size formats. Finally, we demonstrate optimized illumination techniques for controlling image clarity, including dispersion-compensated and edge-illuminated approaches.

  14. Full wave-field reflection coefficient inversion.

    PubMed

    Dettmer, Jan; Dosso, Stan E; Holland, Charles W

    2007-12-01

    This paper develops a Bayesian inversion for recovering multilayer geoacoustic (velocity, density, attenuation) profiles from a full wave-field (spherical-wave) seabed reflection response. The reflection data originate from acoustic time series windowed for a single bottom interaction, which are processed to yield reflection coefficient data as a function of frequency and angle. Replica data for inversion are computed using a wave number-integration model to calculate the full complex acoustic pressure field, which is processed to produce a commensurate seabed response function. To address the high computational cost of calculating short range acoustic fields, the inversion algorithms are parallelized and frequency averaging is replaced by range averaging in the forward model. The posterior probability density is interpreted in terms of optimal parameter estimates, marginal distributions, and credibility intervals. Inversion results for the full wave-field seabed response are compared to those obtained using plane-wave reflection coefficients. A realistic synthetic study indicates that the plane-wave assumption can fail, producing erroneous results with misleading uncertainty bounds, whereas excellent results are obtained with the full-wave reflection inversion.

  15. Generalized Full-Information Item Bifactor Analysis

    ERIC Educational Resources Information Center

    Cai, Li; Yang, Ji Seung; Hansen, Mark

    2011-01-01

    Full-information item bifactor analysis is an important statistical method in psychological and educational measurement. Current methods are limited to single-group analysis and inflexible in the types of item response models supported. We propose a flexible multiple-group item bifactor analysis framework that supports a variety of…

  16. Jaundice in the full-term newborn.

    PubMed

    Cohen, Shannon Munro

    2006-01-01

    Jaundice is a common problem affecting over half of all full-term and most preterm infants. Jaundice describes the yellow orange hue of the skin caused by excessive circulating levels of bilirubin that accumulate in the skin. In most healthy full-term newborns, jaundice is noticed during the first week of life. Shortened hospital stays and inconsistent follow up, especially for first-time breastfeeding mothers, prompted the American Academy of Pediatrics (AAP) to update management guidelines. Health care providers need to be familiar with the diagnosis and management of jaundice to prevent brain, vision, and hearing damage. Treatment of choice for jaundice remains close observation and frequent feeding followed by phototherapy, and finally exchange transfusion for severe or refractory cases.

  17. Full-Color Plasmonic Metasurface Holograms.

    PubMed

    Wan, Weiwei; Gao, Jie; Yang, Xiaodong

    2016-12-27

    Holography is one of the most attractive approaches for reconstructing optical images, due to its capability of recording both the amplitude and phase information on light scattered from objects. Recently, optical metasurfaces for manipulating the wavefront of light with well-controlled amplitude, phase, and polarization have been utilized to reproduce computer-generated holograms. However, the currently available metasurface holograms have only been designed to achieve limited colors and record either amplitude or phase information. This fact significantly limits the performance of metasurface holograms to reconstruct full-color images with low noise and high quality. Here, we report the design and realization of ultrathin plasmonic metasurface holograms made of subwavelength nanoslits for reconstructing both two- and three-dimensional full-color holographic images. The wavelength-multiplexed metasurface holograms with both amplitude and phase modulations at subwavelength scale can faithfully produce not only three primary colors but also their secondary colors. Our results will advance various holographic applications.

  18. Ultralow Thermal Conductivity in Full Heusler Semiconductors.

    PubMed

    He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S Shahab; Hegde, Vinay I; Hao, Shiqiang; Goedecker, Stefan; Ozoliņš, Vidvuds; Wolverton, Chris

    2016-07-22

    Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X_{2}YZ, X=Ca, Sr, and Ba; Y=Au and Hg; Z=Sn, Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κ_{L} close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.

  19. Ultralow Thermal Conductivity in Full Heusler Semiconductors

    NASA Astrophysics Data System (ADS)

    He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S. Shahab; Hegde, Vinay I.; Hao, Shiqiang; Goedecker, Stefan; OzoliĆš, Vidvuds; Wolverton, Chris

    2016-07-01

    Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X2Y Z , X =Ca , Sr, and Ba; Y =Au and Hg; Z =Sn , Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κL close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.

  20. Mesoscopic full counting statistics and exclusion models

    NASA Astrophysics Data System (ADS)

    Roche, P.-E.; Derrida, B.; Douçot, B.

    2005-02-01

    We calculate the distribution of current fluctuations in two simple exclusion models. Although these models are classical, we recover even for small systems such as a simple or a double barrier, the same distibution of current as given by traditional formalisms for quantum mesoscopic conductors. Due to their simplicity, the full counting statistics in exclusion models can be reduced to the calculation of the largest eigenvalue of a matrix, the size of which is the number of internal configurations of the system. As examples, we derive the shot noise power and higher order statistics of current fluctuations (skewness, full counting statistics, ....) of various conductors, including multiple barriers, diffusive islands between tunnel barriers and diffusive media. A special attention is dedicated to the third cumulant, which experimental measurability has been demonstrated lately.

  1. Full-deautonomisation of a lattice equation

    NASA Astrophysics Data System (ADS)

    Willox, R.; Mase, T.; Ramani, A.; Grammaticos, B.

    2016-07-01

    In this letter we report on the unexpected possibility of applying the full-deautonomisation approach we recently proposed for predicting the algebraic entropy of second-order birational mappings, to discrete lattice equations. Moreover, we show, on two examples, that the full-deautonomisation technique can in fact also be successfully applied to reductions of these lattice equations to mappings with orders higher than 2. In particular, we apply this technique to a recently discovered lattice equation that has confined singularities while being nonintegrable, and we show that our approach accurately predicts this nonintegrable character. Finally, we demonstrate how our method can even be used to predict the algebraic entropy for some nonconfining higher order mappings.

  2. Active full-shell grazing-incidence optics

    NASA Astrophysics Data System (ADS)

    Roche, Jacqueline M.; Elsner, Ronald F.; Ramsey, Brian D.; O'Dell, Stephen L.; Kolodziejczak, Jeffrey J.; Weisskopf, Martin C.; Gubarev, Mikhail V.

    2016-09-01

    MSFC has a long history of developing full-shell grazing-incidence x-ray optics for both narrow (pointed) and wide field (surveying) applications. The concept presented in this paper shows the potential to use active optics to switch between narrow and wide-field geometries, while maintaining large effective area and high angular resolution. In addition, active optics has the potential to reduce errors due to mounting and manufacturing lightweight optics. The design presented corrects low spatial frequency error and has significantly fewer actuators than other concepts presented thus far in the field of active x-ray optics. Using a finite element model, influence functions are calculated using active components on a full-shell grazing-incidence optic. Next, the ability of the active optic to effect a change of optical prescription and to correct for errors due to manufacturing and mounting is modeled.

  3. Laser Resurfacing: Full Field and Fractional.

    PubMed

    Pozner, Jason N; DiBernardo, Barry E

    2016-07-01

    Laser resurfacing is a very popular procedure worldwide. Full field and fractional lasers are used in many aesthetic practices. There have been significant advances in laser resurfacing in the past few years, which make patient treatments more efficacious and with less downtime. Erbium and carbon dioxide and ablative, nonablative, and hybrid fractional lasers are all extremely effective and popular tools that have a place in plastic surgery and dermatology offices.

  4. Assessing Full Spectrum BCT Engineer Capability

    DTIC Science & Technology

    2009-06-12

    volcano mine systems, six Mongoose MICLIC trailers, six HMEEs, six DEUCEs, one Bobcat skid steer tractor, four rapidly emplaced bridge systems (REBS), six...provide obstacle reduction capability. The full width plows and Mongoose MICLIC explosive 50 line clearing charges on the ABVs and the mine...rollers, plows, and Mongoose MICLIC systems for lane reduction. The Mobility Support Platoon of the SBCT engineer company has one hundred feet of Medium

  5. Toward Full Spatiotemporal Control on the Nanoscale

    NASA Astrophysics Data System (ADS)

    Durach, Maxim; Rusina, Anastasia; Stockman, Mark I.; Nelson, Keith

    2007-10-01

    We introduce an approach to implement full coherent control on nanometer length scales. It is based on spatio-temporal modulation of the surface plasmon polariton (SPP) fields at the thick edge of a nanowedge. The SPP wavepackets propagating toward the sharp edge of this nanowedge are compressed and adiabatically concentrated at a nanofocus, forming an ultrashort pulse of local fields. The one-dimensional spatial profile and temporal waveform of this pulse are completely coherently controlled.

  6. Toward full spatiotemporal control on the nanoscale.

    PubMed

    Durach, Maxim; Rusina, Anastasia; Stockman, Mark I; Nelson, Keith

    2007-10-01

    We introduce an approach to implement full coherent control on nanometer length scales. It is based on spatiotemporal modulation of the surface plasmon polariton (SPP) fields at the thick edge of a nanowedge. The SPP wavepackets propagating toward the sharp edge of this nanowedge are compressed and adiabatically concentrated at a nanofocus, forming an ultrashort pulse of local fields. The profile of the focused waveform as a function of time and one spatial dimension is completely coherently controlled.

  7. On Boolean matrices with full factor rank

    SciTech Connect

    Shitov, Ya

    2013-11-30

    It is demonstrated that every (0,1)-matrix of size n×m having Boolean rank n contains a column with at least √n/2−1 zero entries. This bound is shown to be asymptotically optimal. As a corollary, it is established that the size of a full-rank Boolean matrix is bounded from above by a function of its tropical and determinantal ranks. Bibliography: 16 titles.

  8. The Full Function Test Explosive Generator

    SciTech Connect

    Reisman, D B; Javedani, J B; Griffith, L V; Ellsworth, G F; Kuklo, R M; Goerz, D A; White, A D; Tallerico, L J; Gidding, D A; Murphy, M J; Chase, J B

    2009-12-13

    We have conducted three tests of a new pulsed power device called the Full Function Test (FFT). These tests represented the culmination of an effort to establish a high energy pulsed power capability based on high explosive pulsed power (HEPP) technology. This involved an extensive computational modeling, engineering, fabrication, and fielding effort. The experiments were highly successful and a new US record for magnetic energy was obtained.

  9. Full Duplex, Spread Spectrum Radio System

    NASA Technical Reports Server (NTRS)

    Harvey, Bruce A.

    2000-01-01

    The goal of this project was to support the development of a full duplex, spread spectrum voice communications system. The assembly and testing of a prototype system consisting of a Harris PRISM spread spectrum radio, a TMS320C54x signal processing development board and a Zilog Z80180 microprocessor was underway at the start of this project. The efforts under this project were the development of multiple access schemes, analysis of full duplex voice feedback delays, and the development and analysis of forward error correction (FEC) algorithms. The multiple access analysis involved the selection between code division multiple access (CDMA), frequency division multiple access (FDMA) and time division multiple access (TDMA). Full duplex voice feedback analysis involved the analysis of packet size and delays associated with full loop voice feedback for confirmation of radio system performance. FEC analysis included studies of the performance under the expected burst error scenario with the relatively short packet lengths, and analysis of implementation in the TMS320C54x digital signal processor. When the capabilities and the limitations of the components used were considered, the multiple access scheme chosen was a combination TDMA/FDMA scheme that will provide up to eight users on each of three separate frequencies. Packets to and from each user will consist of 16 samples at a rate of 8,000 samples per second for a total of 2 ms of voice information. The resulting voice feedback delay will therefore be 4 - 6 ms. The most practical FEC algorithm for implementation was a convolutional code with a Viterbi decoder. Interleaving of the bits of each packet will be required to offset the effects of burst errors.

  10. IRAC Full-Scale Flight Testbed Capabilities

    NASA Technical Reports Server (NTRS)

    Lee, James A.; Pahle, Joseph; Cogan, Bruce R.; Hanson, Curtis E.; Bosworth, John T.

    2009-01-01

    Overview: Provide validation of adaptive control law concepts through full scale flight evaluation in a representative avionics architecture. Develop an understanding of aircraft dynamics of current vehicles in damaged and upset conditions Real-world conditions include: a) Turbulence, sensor noise, feedback biases; and b) Coupling between pilot and adaptive system. Simulated damage includes 1) "B" matrix (surface) failures; and 2) "A" matrix failures. Evaluate robustness of control systems to anticipated and unanticipated failures.

  11. On the full Boltzmann equations for leptogenesis

    SciTech Connect

    Garayoa, J.; Pastor, S.; Pinto, T.; Rius, N.; Vives, O. E-mail: pastor@ific.uv.es E-mail: nuria@ific.uv.es

    2009-09-01

    We consider the full Boltzmann equations for standard and soft leptogenesis, instead of the usual integrated Boltzmann equations which assume kinetic equilibrium for all species. Decays and inverse decays may be inefficient for thermalising the heavy-(s)neutrino distribution function, leading to significant deviations from kinetic equilibrium. We analyse the impact of using the full kinetic equations in the case of a previously generated lepton asymmetry, and find that the washout of this initial asymmetry due to the interactions of the right-handed neutrino is larger than when calculated via the integrated equations. We also solve the full Boltzmann equations for soft leptogenesis, where the lepton asymmetry induced by the soft SUSY-breaking terms in sneutrino decays is a purely thermal effect, since at T = 0 the asymmetry in leptons cancels the one in sleptons. In this case, we obtain that in the weak washout regime (K ∼< 1) the final lepton asymmetry can change up to a factor four with respect to previous estimates.

  12. Full waveform inversion for ultrasonic flaw identification

    NASA Astrophysics Data System (ADS)

    Seidl, Robert; Rank, Ernst

    2017-02-01

    Ultrasonic Nondestructive Testing is concerned with detecting flaws inside components without causing physical damage. It is possible to detect flaws using ultrasound measurements but usually no additional details about the flaw like position, dimension or orientation are available. The information about these details is hidden in the recorded experimental signals. The idea of full waveform inversion is to adapt the parameters of an initial simulation model of the undamaged specimen by minimizing the discrepancy between these simulated signals and experimentally measured signals of the flawed specimen. Flaws in the structure are characterized by a change or deterioration in the material properties. Commonly, full waveform inversion is mostly applied in seismology on a larger scale to infer mechanical properties of the earth. We propose to use acoustic full waveform inversion for structural parameters to visualize the interior of the component. The method is adapted to US NDT by combining multiple similar experiments on the test component as the typical small amount of sensors is not sufficient for a successful imaging. It is shown that the combination of simulations and multiple experiments can be used to detect flaws and their position, dimension and orientation in emulated simulation cases.

  13. Information Technology Assessment Study: Full Report

    NASA Technical Reports Server (NTRS)

    Peterson, John (Editor)

    2002-01-01

    A team was formed to assess NASA Office of Space Science (OSS) information technology research and development activities. These activities were reviewed for their relevance to OSS missions, for their potential for using products better supplied by industry or other government agencies, and for recommending an information technology (IT) infusion strategy for appropriate products for OSS missions. Assessment scope and methodology are presented. IT needs and interests for future OSS missions and current NASA IT research and development (R&D) are discussed. Non-NASA participants provide overviews of some of their IT R&D programs. Implementation and infusion issues and the findings and recommendations of the assessment team are presented.

  14. Renewable-Biomolecule-Based Full Lithium-Ion Batteries.

    PubMed

    Hu, Pengfei; Wang, Hua; Yang, Yun; Yang, Jie; Lin, Jie; Guo, Lin

    2016-05-01

    A renewable-biomolecule-based full lithium-ion battery is successfully fabricated for the first time. Naturally derivable emodin and humic acid based electrodes are used as cathode and anode, respectively. The as-assembled batteries exhibit superb specific capacity and substantial operating voltage capable of powering a wearable electronic watch, suggesting the great potential for practical applications with the significant merits of sustainability and biocompatibility.

  15. Effective core potentials for the cadmium and mercury atoms

    NASA Technical Reports Server (NTRS)

    Basch, H.; Newton, M. D.; Jafri, J.; Moskowitz, J. W.; Topiol, S.

    1978-01-01

    Ab initio effective core potentials have been obtained for the cadmium and mercury atoms by the methods of Kahn et al. (1976). Both two and twelve valence electron representations of Cd and Hg were tested for various atom state-configurations by comparison with all-electron calculations. The generated potentials were used to obtain the equilibrium bond distances and molecular binding energies for the dichloride and dimethyl compounds of both atoms from single and optimum-double configuration self-consistent field calculations.

  16. BN-600 full MOX core benchmark analysis.

    SciTech Connect

    Kim, Y. I.; Hill, R. N.; Grimm, K.; Rimpault, G.; Newton, T.; Li, Z. H.; Rineiski, A.; Mohanakrishan, P.; Ishikawa, M.; Lee, K. B.; Danilytchev, A.; Stogov, V.; Nuclear Engineering Division; International Atomic Energy Agency; CEA SERCO Assurance; China Inst. of Atomic Energy; Forschnungszentrum Karlsruhe; Indira Gandhi Centre for Atomic Research; Japan Nuclear Cycle Development Inst.; Korea Atomic Energy Research Inst.; Inst. of Physics and Power Engineering

    2004-01-01

    As a follow-up of the BN-600 hybrid core benchmark, a full MOX core benchmark was performed within the framework of the IAEA co-ordinated research project. Discrepancies between the values of main reactivity coefficients obtained by the participants for the BN-600 full MOX core benchmark appear to be larger than those in the previous hybrid core benchmarks on traditional core configurations. This arises due to uncertainties in the proper modelling of the axial sodium plenum above the core. It was recognized that the sodium density coefficient strongly depends on the core model configuration of interest (hybrid core vs. fully MOX fuelled core with sodium plenum above the core) in conjunction with the calculation method (diffusion vs. transport theory). The effects of the discrepancies revealed between the participants results on the ULOF and UTOP transient behaviours of the BN-600 full MOX core were investigated in simplified transient analyses. Generally the diffusion approximation predicts more benign consequences for the ULOF accident but more hazardous ones for the UTOP accident when compared with the transport theory results. The heterogeneity effect does not have any significant effect on the simulation of the transient. The comparison of the transient analyses results concluded that the fuel Doppler coefficient and the sodium density coefficient are the two most important coefficients in understanding the ULOF transient behaviour. In particular, the uncertainty in evaluating the sodium density coefficient distribution has the largest impact on the description of reactor dynamics. This is because the maximum sodium temperature rise takes place at the top of the core and in the sodium plenum.

  17. The Full Cost of Military Personnel

    DTIC Science & Technology

    2016-03-01

    Direct costs are clearly linked to the compensation of individuals  Indirect costs cover overhead expenses not tracked to individuals  Current vs...service  In the Defense Department budget vs. in the budget of other government departments 1 Current Direct Costs of Military Personnel Basic...I N S T I T U T E F O R D E F E N S E A N A L Y S E S The Full Cost of Military Personnel Stanley A. Horowitz INSTITUTE FOR DEFENSE ANALYSES

  18. Method for bulking full a retort

    SciTech Connect

    Ricketts, Tw.E.; Sass, A.

    1984-05-22

    A method for forming an in situ oil shale retort in a subterranean formation containing oil shale is provided. The in situ oil shale retort has top, bottom, and generally vertically extending side boundaries of unfragmented formation and contains a body of expanded oil shale formation that completely fills the retort to its top boundary. The retort is bulked full by explosively expanding a layer above a fragmented permeable mass of formation particles forming part of the body of expanded formation in the retort. The layer is expanded with an available void fraction of no more than about ten percent.

  19. Full-Scale Tests of NACA Cowlings

    NASA Technical Reports Server (NTRS)

    Theodorsen, Theodore; Brevoort, M J; Stickle, George W

    1937-01-01

    A comprehensive investigation has been carried on with full-scale models in the NACA 20-foot wind tunnel, the general purpose of which is to furnish information in regard to the physical functioning of the composite propeller-nacelle unit under all conditions of take-off, taxiing, and normal flight. This report deals exclusively with the cowling characteristics under condition of normal flight and includes the results of tests of numerous combinations of more than a dozen nose cowlings, about a dozen skirts, two propellers, two sizes of nacelle, as well as various types of spinners and other devices.

  20. Full Spectrum Crashworthiness Criteria for Rotorcraft

    DTIC Science & Technology

    2011-12-01

    conducted at Yuma Proving Ground using a crane and drop tower with guide beam (Figure 6-8). Another example [90] of this type of guide beam system...guide beam was then lifted using a crane to achieve the desired inclination angle. The inclination angle and travel distance is selected such that when...The LandIR gantry is a steel A-frame structure that is 240-ft. high, 400-ft. long, and 265-ft. wide at the base. Full-scale crash tests are

  1. Commercialisation of full depletion scientific CCDs

    NASA Astrophysics Data System (ADS)

    Jorden, Paul; Ball, Kevin; Bell, Ray; Burt, David; Guyatt, Neil; Hadfield, Kevin; Jerram, Paul; Pool, Peter; Pike, Andrew; Holland, Andrew; Murray, Neil

    2006-06-01

    Following successful manufacture of small-format trial devices we have now designed and manufactured large-format scientific CCDs in high resistivity silicon ('high-rho'). These devices are intended for 'full depletion' operation as backside illuminated sensors for very high red wavelength sensitivity and X-ray imaging spectroscopy at extended energies. Devices of 2k*512 and 2k*4k format, with both single and dual stage output circuits have been manufactured and tested. Design considerations, test results, and commercial manufacturing considerations will be addressed.

  2. Lithium compensation for full cell operation

    DOEpatents

    Xiao, Jie; Zheng, Jianming; Chen, Xilin; Lu, Dongping; Liu, Jun; Jiguang, Jiguang

    2016-05-17

    Disclosed herein are embodiments of a lithium-ion battery system comprising an anode, an anode current collector, and a layer of lithium metal in contact with the current collector, but not in contact with the anode. The lithium compensation layer dissolves into the electrolyte to compensate for the loss of lithium ions during usage of the full cell. The specific placement of the lithium compensation layer, such that there is no direct physical contact between the lithium compensation layer and the anode, provides certain advantages.

  3. Metallic nanowires by full wafer stencil lithography.

    PubMed

    Vazquez-Mena, O; Villanueva, G; Savu, V; Sidler, K; van den Boogaart, M A F; Brugger, J

    2008-11-01

    Aluminum and gold nanowires were fabricated using 100 mm stencil wafers containing nanoslits fabricated with a focused ion beam. The stencils were aligned and the nanowires deposited on a substrate with predefined electrical pads. The morphology and resistivity of the wires were studied. Nanowires down to 70 nm wide and 5 mum long have been achieved showing a resistivity of 10 microOmegacm for Al and 5 microOmegacm for Au and maximum current density of approximately 10(8) A/cm(2). This proves the capability of stencil lithography for the fabrication of metallic nanowires on a full wafer scale.

  4. Full spectrum analysis in environmental monitoring.

    PubMed

    Reinhardt, Sascha

    2014-08-01

    In environmental radiation monitoring, the time-variable natural gamma radiation background complicates the nuclide identification and analysis of a gamma spectrum. A full spectrum analysis based on the noise adjusted singular value decomposition method for the description of the time-variable background and adjustment calculations is a possible analysis method, which may provide advantages compared with a peak-based analysis, if applied to a time series of gamma spectra. An analysis example is shown and discussed with a measured time series of gamma spectra obtained from a spectroscopic gamma detector with a NaI(Tl) scintillator as it is used in the environmental radiation monitoring.

  5. Full Elasticity Tensor from Thermal Diffuse Scattering

    NASA Astrophysics Data System (ADS)

    Wehinger, Björn; Mirone, Alessandro; Krisch, Michael; Bosak, Alexeï

    2017-01-01

    We present a method for the precise determination of the full elasticity tensor from a single crystal diffraction experiment using monochromatic x rays. For the two benchmark systems calcite and magnesium oxide, we show that the measurement of thermal diffuse scattering in the proximity of Bragg reflections provides accurate values of the complete set of elastic constants. This approach allows for a reliable and model-free determination of the elastic properties and can be performed together with crystal structure investigation in the same experiment.

  6. Full spectrum millimeter-wave modulation.

    PubMed

    Macario, Julien; Yao, Peng; Shi, Shouyuan; Zablocki, Alicia; Harrity, Charles; Martin, Richard D; Schuetz, Christopher A; Prather, Dennis W

    2012-10-08

    In recent years, the development of new lithium niobate electro-optic modulator designs and material processing techniques have contributed to support the increasing need for faster optical networks by considerably extending the operational bandwidth of modulators. In an effort to provide higher bandwidths for future generations of networks, we have developed a lithium niobate electro-optic phase modulator based on a coplanar waveguide ridged structure that operates up to 300 GHz. By thinning the lithium niobate substrate down to less than 39 µm, we are able to eliminate substrate modes and observe optical sidebands over the full millimeter-wave spectrum.

  7. L2 Cognitive States and the Full Transfer/Full Access Model.

    ERIC Educational Resources Information Center

    Schwartz, Bonnie D.; Sprouse, Rex A.

    1996-01-01

    Defends the full transfer/full access (FT/FA) model, which hypothesizes that the initial state of second-language (L2) acquisition is the final state of L1 acquisition (full transfer) and failure to assign a representation to input data will force subsequent restructuring. The article considers two other competing hypotheses as well as several…

  8. Hardness in rare earth diboride systems: Ab initio full-potential study

    NASA Astrophysics Data System (ADS)

    Zaoui, A.; Abderrahmane, S. Ait; Djermouni, M.; Kacimi, S.; Zazoua, F.; Boukortt, A.; Bejar, M.; Dhahri, E.

    2017-01-01

    We study in this paper the macroscopic hardness of TiB2 and TmB2 compounds and their corresponding ternary alloys Tm1-xTixB2 by calculating the mechanical properties and electronic structure of these systems. The mechanical results show that TiB2 compound is found ultra-hard compared with TmB2 and the covalent Bsbnd B bonds have an enormous impact on the macroscopic hardness of these systems. These results are in excellent agreement with experiment. In addition, a large charge density was observed in the TiB2 compound comparing to that of TmB2 and of the considered alloys. For short interatomic distances Bsbnd B, the hardness in Tm1-xTixB2 alloys is important.

  9. Towards Achieving the Full Clinical Potential of Proton Therapy by Inclusion of LET and RBE Models

    PubMed Central

    Jones, Bleddyn

    2015-01-01

    Despite increasing use of proton therapy (PBT), several systematic literature reviews show limited gains in clinical outcomes, with publications mostly devoted to recent technical developments. The lack of randomised control studies has also hampered progress in the acceptance of PBT by many oncologists and policy makers. There remain two important uncertainties associated with PBT, namely: (1) accuracy and reproducibility of Bragg peak position (BPP); and (2) imprecise knowledge of the relative biological effect (RBE) for different tissues and tumours, and at different doses. Incorrect BPP will change dose, linear energy transfer (LET) and RBE, with risks of reduced tumour control and enhanced toxicity. These interrelationships are discussed qualitatively with respect to the ICRU target volume definitions. The internationally accepted proton RBE of 1.1 was based on assays and dose ranges unlikely to reveal the complete range of RBE in the human body. RBE values are not known for human (or animal) brain, spine, kidney, liver, intestine, etc. A simple efficiency model for estimating proton RBE values is described, based on data of Belli et al. and other authors, which allows linear increases in α and β with LET, with a gradient estimated using a saturation model from the low LET α and β radiosensitivity parameter input values, and decreasing RBE with increasing dose. To improve outcomes, 3-D dose-LET-RBE and bio-effectiveness maps are required. Validation experiments are indicated in relevant tissues. Randomised clinical studies that test the invariant 1.1 RBE allocation against higher values in late reacting tissues, and lower tumour RBE values in the case of radiosensitive tumours, are also indicated. PMID:25790470

  10. Entropy-as-a-Service: Unlocking the Full Potential of Cryptography

    PubMed Central

    Vassilev, Apostol; Staples, Robert

    2016-01-01

    Securing the Internet requires strong cryptography, which depends on the availability of good entropy for generating unpredictable keys and accurate clocks. Attacks abusing weak keys or old inputs portend challenges for the Internet. EaaS is a novel architecture providing entropy and timestamps from a decentralized root of trust, scaling gracefully across diverse geopolitical locales and remaining trustworthy unless much of the collective is compromised. PMID:28003687

  11. Complementary shifts in photoreceptor spectral tuning unlock the full adaptive potential of ultraviolet vision in birds

    PubMed Central

    Toomey, Matthew B; Lind, Olle; Frederiksen, Rikard; Curley, Robert W; Riedl, Ken M; Wilby, David; Schwartz, Steven J; Witt, Christopher C; Harrison, Earl H; Roberts, Nicholas W; Vorobyev, Misha; McGraw, Kevin J; Cornwall, M Carter; Kelber, Almut; Corbo, Joseph C

    2016-01-01

    Color vision in birds is mediated by four types of cone photoreceptors whose maximal sensitivities (λmax) are evenly spaced across the light spectrum. In the course of avian evolution, the λmax of the most shortwave-sensitive cone, SWS1, has switched between violet (λmax > 400 nm) and ultraviolet (λmax < 380 nm) multiple times. This shift of the SWS1 opsin is accompanied by a corresponding short-wavelength shift in the spectrally adjacent SWS2 cone. Here, we show that SWS2 cone spectral tuning is mediated by modulating the ratio of two apocarotenoids, galloxanthin and 11’,12’-dihydrogalloxanthin, which act as intracellular spectral filters in this cell type. We propose an enzymatic pathway that mediates the differential production of these apocarotenoids in the avian retina, and we use color vision modeling to demonstrate how correlated evolution of spectral tuning is necessary to achieve even sampling of the light spectrum and thereby maintain near-optimal color discrimination. DOI: http://dx.doi.org/10.7554/eLife.15675.001 PMID:27402384

  12. Evaluation of potential factors predicting attainment of full gavage feedings in preterm infants

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The clinical measures of gastric residuals and abdominal distention are often used to guide feeding in preterm infants, but there are few data demonstrating their usefulness. Similarly, techniques are now available to investigate gastrointestinal (GI) function noninvasively and safely, but their abi...

  13. Numerical calculation of steady inviscid full potential compressible flow about wind turbine blades

    NASA Technical Reports Server (NTRS)

    Dulikravich, D. S.

    1980-01-01

    An exact nonlinear mathematical model that accounts for three-dimensional cascade effects about the inner portions of the rotor blades and compressibility effects about the tip regions of the blades was derived. An artificially time dependent version was iteratively solved by a finite volume technique involving an artificial viscosity and a three-level consecutive mesh refinement. The exact boundary conditions were applied by generating a boundary conforming periodic computation mesh.

  14. Realizing the Full Potential of Captioning Educational Films for the Deaf through Lesson Guide Utilization.

    ERIC Educational Resources Information Center

    Graham, Lester; Loysen, Garry J.

    1980-01-01

    The authors describe the development and use of the lesson guides prepared to accompany captioned films for the deaf. Six suggestions, including presentation of workshops by media specialists, are made for promoting use of the lesson guides. (CL)

  15. Unlocking the Full Potential of Energy Efficiency in the United States

    SciTech Connect

    Choi Granade, Hannah; Creyts, Jon; Derkach., Anton; Farese, Philip; Nyquist., Scott; Ostrowski, Ken

    2009-07-01

    This report discusses the compelling benefits of energy efficiency and the reasons this energy resource warrants being a national priority. It identifies solution strategies, including those proven, piloted, or recently emerged, that could play a role in overcoming barriers.

  16. Draft Genome Sequence of Antarctic Pseudomonas sp. Strain KG01 with Full Potential for Biotechnological Applications

    PubMed Central

    Pavlov, María S.; Lira, Felipe; Martínez, José L.; Olivares, Jorge

    2015-01-01

    We report here the draft genome sequence of a free-living psychrotolerant, Pseudomonas sp. strain KG01, isolated from an Antarctic soil sample and displaying interesting antimicrobial and surfactant activities. The sequence is 6.3 Mb long and includes 5,648 predicted-coding sequences. PMID:26294625

  17. Draft Genome Sequence of Antarctic Pseudomonas sp. Strain KG01 with Full Potential for Biotechnological Applications.

    PubMed

    Pavlov, María S; Lira, Felipe; Martínez, José L; Olivares, Jorge; Marshall, Sergio H

    2015-08-20

    We report here the draft genome sequence of a free-living psychrotolerant, Pseudomonas sp. strain KG01, isolated from an Antarctic soil sample and displaying interesting antimicrobial and surfactant activities. The sequence is 6.3 Mb long and includes 5,648 predicted-coding sequences.

  18. The Spiritual Potential of Childhood: Awakening to the Fullness of Life

    ERIC Educational Resources Information Center

    King, Ursula

    2013-01-01

    To study children's spirituality at the beginning of the twenty-first century provides a prime opportunity for exploring the personal, social and global interconnections in the understanding and practice of spirituality. Countless definitions of spirituality have been suggested, yet it has also been said that spirituality escapes definition…

  19. College Women Still Face Many Obstacles in Reaching Their Full Potential

    ERIC Educational Resources Information Center

    Sax, Linda J.

    2007-01-01

    We have reached a critical juncture in the history of women and men in higher education. Today--decades after the women's movement started what became monumental gains for female students in terms of access, equity, and opportunity--the popular notion is that gender equity has been achieved. Some higher-education statistics do paint a rosy picture…

  20. Elimination of 1994 Gender Restriction: Will Earning the Ranger Tab Achieve Full Career Potential for Women?

    DTIC Science & Technology

    2013-12-13

    housewives and within the family construct, which was also composed of one man, one woman united in marriage , and children . This construct would soon...openly gay . This began the last and largest paradigm shift and fundamental change for the U.S. Army. Addressing Unsupportive Arguments Chapter 2

  1. Curriculum Mapping and Research-Based Practice: Helping Students Find the Path to Full Potential

    ERIC Educational Resources Information Center

    Herbold, Jennifer

    2012-01-01

    Wiggins (2010) writes: "We tend to define teaching by measuring all the things a teacher is supposed to 'do' rather than all the things a teacher is supposed to 'accomplish'." When teachers think about what they need to do, they need to think about the expected results and how they can best support students in achieving those goals. As…

  2. Sublattice dependent magnetic response of dual Cr doped graphene monolayer: a full potential approach

    NASA Astrophysics Data System (ADS)

    Thakur, Jyoti; Kashyap, Manish K.; Taya, Ankur; Rani, Priti; Saini, Hardev S.

    2017-01-01

    In the present scenario, many researchers are exploring the possibility of inducing a magnetic channel in graphene by introducing various types of defects. To examine the Cr-Cr interactions in dual Cr doped graphene monolayer for magnetic response and spin polarization, the first-principles density functional theory based calculations are performed. Further, the possibility of achieving 100 % spin polarization in various possible configurations of dual Cr-doping have been explored. Dual doping of Cr atoms in graphene monolayer preferring ferromagnetic ordering, generates a spin magnetic state with a local moment of 4.00 µB. Depending upon the relative position of two Cr impurities in graphene, the ground states of doped systems are found be ferromagnetic, antiferromagnetic or paramagnetic. The origin of particular magnetic state observed in all possible dual Cr-doping configurations has been explained on the basis of RKKY indirect exchange interactions.

  3. Full-color holographic 3D printer

    NASA Astrophysics Data System (ADS)

    Takano, Masami; Shigeta, Hiroaki; Nishihara, Takashi; Yamaguchi, Masahiro; Takahashi, Susumu; Ohyama, Nagaaki; Kobayashi, Akihiko; Iwata, Fujio

    2003-05-01

    A holographic 3D printer is a system that produces a direct hologram with full-parallax information using the 3-dimensional data of a subject from a computer. In this paper, we present a proposal for the reproduction of full-color images with the holographic 3D printer. In order to realize the 3-dimensional color image, we selected the 3 laser wavelength colors of red (λ=633nm), green (λ=533nm), and blue (λ=442nm), and we built a one-step optical system using a projection system and a liquid crystal display. The 3-dimensional color image is obtained by synthesizing in a 2D array the multiple exposure with these 3 wavelengths made on each 250mm elementary hologram, and moving recording medium on a x-y stage. For the natural color reproduction in the holographic 3D printer, we take the approach of the digital processing technique based on the color management technology. The matching between the input and output colors is performed by investigating first, the relation between the gray level transmittance of the LCD and the diffraction efficiency of the hologram and second, by measuring the color displayed by the hologram to establish a correlation. In our first experimental results a non-linear functional relation for single and multiple exposure of the three components were found. These results are the first step in the realization of a natural color 3D image produced by the holographic color 3D printer.

  4. NASA project 1: Full-body dynamometer

    NASA Technical Reports Server (NTRS)

    Lu, Li-Dai

    1993-01-01

    In space, where the body does only a fraction of work it does on earth, muscle atrophy is a major concern. The bones and the muscles will begin to deteriorate after a short stay in weightlessness. Bone decalcification appears to be a major problem with extensive living in microgravity. Resistance exercise is not only essential to prevent muscle atrophy in space, it also helps to keep bone decalcification in check. For a space station, where the astronauts are expected to live for months at a time, exercise is especially important. Experts recommend about an hour and a half to two hours of exercise per day to keep the muscles in good condition in microgravity. The exercises will not only keep the astronauts in excellent physical condition, it will also make it easier for them to readjust to earth's gravity on return. The stationary bicycle and the treadmill have been the astronauts' primary sources of exercise since the 1970's. The major problem with both the stationary bicycle and the treadmill is that while they may keep the leg muscles from deteriorating in microgravity, they do little for muscles in the upper body. The National Aeronautics and Space Administration (NASA) is currently developing a full-body dynamometer (FBD), which will provide the astronauts with a full-body workout. It will also test the astronauts for muscle atrophy and rehabilitate the weakened muscle. The specification and the function structure for the FBD is presented.

  5. Prismatic and full-waveform joint inversion

    NASA Astrophysics Data System (ADS)

    Qu, Ying-Ming; Li, Zhen-Chun; Huang, Jian-Ping; Li, Jin-Li

    2016-09-01

    Prismatic wave is that it has three reflection paths and two reflection points, one of which is located at the reflection interface and the other is located at the steep dip angle reflection layer, so that contains a lot of the high and steep reflection interface information that primary cannot reach. Prismatic wave field information can be separated by applying Born approximation to traditional reverse time migration profile, and then the prismatic wave is used to update velocity to improve the inversion efficiency for the salt dame flanks and some other high and steep structure. Under the guidance of this idea, a prismatic waveform inversion method is proposed (abbreviated as PWI). PWI has a significant drawback that an iteration time of PWI is more than twice as that of FWI, meanwhile, the full wave field information cannot all be used, for this problem, we propose a joint inversion method to combine prismatic waveform inversion with full waveform inversion. In this method, FWI and PWI are applied alternately to invert the velocity. Model tests suggest that the joint inversion method is less dependence on the high and steep structure information in the initial model and improve high inversion efficiency and accuracy for the model with steep dip angle structure.

  6. Wind Turbine Experiments at Full Dynamic Similarity

    NASA Astrophysics Data System (ADS)

    Miller, Mark; Kiefer, Janik; Westergaard, Carsten; Hultmark, Marcus

    2015-11-01

    Performing experiments with scaled-down wind turbines has traditionally been difficult due to the matching requirements of the two driving non-dimensional parameters, the Tip Speed Ratio (TSR) and the Reynolds number. Typically, full-size turbines must be used to provide the baseline cases for engineering models and computer simulations where flow similarity is required. We present a new approach to investigating wind turbine aerodynamics at full dynamic similarity by employing a high-pressure wind tunnel at Princeton University known as the High Reynolds number Test Facility (or HRTF). This facility allows for Reynolds numbers of up to 3 million (based on chord and velocity at the tip) while still matching the TSR, on a geometrically similar, small-scale model. The background development of this project is briefly presented including the design and manufacture of a model turbine. Following this the power, thrust and wake data are discussed, in particular the scaling dependence on the Reynolds number. Supported under NSF grant CBET-1435254 (program manager Gregory Rorrer).

  7. Black holes in full quantum gravity

    NASA Astrophysics Data System (ADS)

    Krasnov, Kirill; Rovelli, Carlo

    2009-12-01

    Quantum black holes have been studied extensively in quantum gravity and string theory, using various semiclassical or background-dependent approaches. We explore the possibility of studying black holes in the full non-perturbative quantum theory, without recurring to semiclassical considerations, and in the context of loop quantum gravity. We propose a definition of a quantum black hole as the collection of the quantum degrees of freedom that do not influence observables at infinity. From this definition, it follows that for an observer at infinity a black hole is described by an SU(2) intertwining operator. The dimension of the Hilbert space of such intertwiners grows exponentially with the horizon area. These considerations shed some light on the physical nature of the microstates contributing to the black hole entropy. In particular, it can be seen that the microstates being counted for the entropy have the interpretation of describing different horizon shapes. The space of black hole microstates described here is related to the one arrived at recently by Engle et al (2009, arXiv:0905.3168) and sometime ago by Smolin (1995, J. Math. Phys. 36 6417), but obtained here directly within the full quantum theory.

  8. Integrated powerhead demonstration full flow cycle development

    NASA Astrophysics Data System (ADS)

    Jones, J. Mathew; Nichols, James T.; Sack, William F.; Boyce, William D.; Hayes, William A.

    1998-01-01

    The Integrated Powerhead Demonstration (IPD) is a 1,112,000 N (250,000 lbf) thrust (at sea level) LOX/LH2 demonstration of a full flow cycle in an integrated system configuration. Aerojet and Rocketdyne are on contract to the Air Force Research Laboratory to design, develop, and deliver the required components, and to provide test support to accomplish the demonstration. Rocketdyne is on contract to provide a fuel and oxygen turbopump, a gas-gas injector, and system engineering and integration. Aerojet is on contract to provide a fuel and oxygen preburner, a main combustion chamber, and a nozzle. The IPD components are being designed with Military Spaceplane (MSP) performance and operability requirements in mind. These requirements include: lifetime >=200 missions, mean time between overhauls >=100 cycles, and a capability to throttle from 20% to 100% of full power. These requirements bring new challenges both in designing and testing the components. This paper will provide some insight into these issues. Lessons learned from operating and supporting the space shuttle main engine (SSME) have been reviewed and incorporated where applicable. The IPD program will demonstrate phase I goals of the Integrated High Payoff Rocket Propulsion Technology (IHPRPT) program while demonstrating key propulsion technologies that will be available for MSP concepts. The demonstration will take place on Test Stand 2A at the Air Force Research Laboratory at Edwards AFB. The component tests will begin in 1999 and the integrated system tests will be completed in 2002.

  9. A full-scale STOVL ejector experiment

    NASA Technical Reports Server (NTRS)

    Barankiewicz, Wendy S.

    1993-01-01

    The design and development of thrust augmenting short take-off and vertical landing (STOVL) ejectors has typically been an iterative process. In this investigation, static performance tests of a full-scale vertical lift ejector were performed at primary flow temperatures up to 1560 R (1100 F). Flow visualization (smoke generators, yarn tufts and paint dots) was used to assess inlet flowfield characteristics, especially around the primary nozzle and end plates. Performance calculations are presented for ambient temperatures close to 480 R (20 F) and 535 R (75 F) which simulate 'seasonal' aircraft operating conditions. Resulting thrust augmentation ratios are presented as functions of nozzle pressure ratio and temperature. Full-scale experimental tests such as this are expensive, and difficult to implement at engine exhaust temperatures. For this reason the utility of using similarity principles -- in particular, the Munk and Prim similarity principle for isentropic flow -- was explored. At different primary temperatures, exit pressure contours are compared for similarity. A nondimensional flow parameter is then shown to eliminate primary nozzle temperature dependence and verify similarity between the hot and cold flow experiments. Under the assumption that an appropriate similarity principle can be established, then properly chosen performance parameters should be similar for both hot flow and cold flow model tests.

  10. Full-field OCT: applications in ophthalmology

    NASA Astrophysics Data System (ADS)

    Grieve, Kate; Dubois, Arnaud; Paques, Michel; Le Gargasson, Jean-Francois; Boccara, Albert C.

    2005-04-01

    We present images of ocular tissues obtained using ultrahigh resolution full-field OCT. The experimental setup is based on the Linnik interferometer, illuminated by a tungsten halogen lamp. En face tomographic images are obtained in real-time without scanning by computing the difference of two phase-opposed interferometric images recorded by a high-resolution CCD camera. A spatial resolution of 0.7 μm × 0.9 μm (axial × transverse) is achieved thanks to the short source coherence length and the use of high numerical aperture microscope objectives. A detection sensitivity of 90 dB is obtained by means of image averaging and pixel binning. Whole unfixed eyes and unstained tissue samples (cornea, lens, retina, choroid and sclera) of ex vivo rat, mouse, rabbit and porcine ocular tissues were examined. The unprecedented resolution of our instrument allows cellular-level resolution in the cornea and retina, and visualization of individual fibers in the lens. Transcorneal lens imaging was possible in all animals, and in albino animals, transscleral retinal imaging was achieved. We also introduce our rapid acquisition full-field optical coherence tomography system designed to accommodate in vivo ophthalmologic imaging. The variations on the original system technology include the introduction of a xenon arc lamp as source, and rapid image acquisition performed by a high-speed CMOS camera, reducing acquisition time to 5 ms per frame.

  11. Spectral analysis of the full gravity tensor

    NASA Astrophysics Data System (ADS)

    Rummel, R.; van Gelderen, M.

    1992-10-01

    It is shown that, when the five independent components of the gravity tensor are grouped into (Gamma-zz), (Gamma-xz, Gamma-yz), and (Gamma-xx - Gamma-yy, 2Gamma-xy) sets and expanded into an infinite series of pure-spin spherical harmonic tensors, it is possible to derive simple eigenvalue connections between these three sets and the spherical harmonic expansion of the gravity potential. The three eigenvalues are (n + 1)(n + 2), -(n + 2) sq rt of n(n + 1), and sq rt of (n - 1)n(n + 1)(n + 2). The joint ESA and NASA Aristoteles mission is designed to measure with high precision the tensor components Gamma-zz, Gamma-yz, and Gamma-yy, which will make it possible to determine the global gravity field in six months time with a high precision.

  12. LED based full color stereoscopic projection system

    NASA Astrophysics Data System (ADS)

    Bogaert, Lawrence; Meuret, Youri; Van Giel, Bart; Thienpont, Hugo

    2007-02-01

    We present a compact light emitting diode (LED) based projection system with potential for stereoscopic viewing. The optical core consists of four polarizing beam splitters (PBS), positioned in a cross configuration, with wavelength selective half wave plates placed between them. Four liquid crystal on silicon (LCoS) panels are located at the exterior facets of two PBSs in opposite corners of the cuboid. The illumination system combines individual LED sources and ensures telecentric illumination through the optical core. This architecture gives rise to two light paths that independently generate two linear polarized images with orthogonal polarization direction. When the observer wears polarization sensitive eyeglasses and a polarization maintaining screen is used, each eye will see a different projected image such that three-dimensional (3-D) viewing can be perceived. On the other hand, 2-D vision is possible by projecting two identical images.

  13. Structural and Thermoelectric Properties of Ternary Full-Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Hayashi, K.; Eguchi, M.; Miyazaki, Y.

    2016-09-01

    The thermoelectric properties of ternary full-Heusler alloys, Co2 YZ, which are in a ferromagnetic state up to high temperature above 300 K, were measured and are discussed in terms of the crystal structure and electronic states. Among the full-Heusler alloys studied, the Co2MnSi sample exhibited the highest absolute value of Seebeck coefficient and also the highest electrical conductivity in the temperature range from 300 K to 1023 K. The highest power factor of 2.9 × 10-3 W/m-K2 was obtained for the Co2MnSi sample at 550 K, demonstrating the potential of half-metallic full-Heusler alloys as thermoelectric materials.

  14. Full-Scale Tunnel (FST) model

    NASA Technical Reports Server (NTRS)

    1929-01-01

    Model of Full-Scale Tunnel (FST) under construction. On June 26, 1929, Elton W. Miller wrote to George W. Lewis proposing the construction of a model of the full-scale tunnel . 'The excellent energy ratio obtained in the new wind tunnel of the California Institute of Technology suggests that before proceeding with our full scale tunnel design, we ought to investigate the effect on energy ratio of such factors as: 1. Small included angle for the exit cone; 2. Carefully designed return passages of circular section as far as possible, without sudden changes in cross sections; 3. Tightness of walls. It is believed that much useful information can be obtained by building a model of about 1/16 scale, that is, having a closed throat of 2 ft. by 4 ft. The outside dimensions would be about 12 ft. by 25 ft. in plan and the height 4 ft. Two propellers will be required about 28 in. in diameter, each to be driven by direct current motor at a maximum speed of 4500 R.P.M. Provision can be made for altering the length of certain portions, particularly the exit cone, and possibly for the application of boundary layer control in order to effect satisfactory air flow. This model can be constructed in a comparatively short time, using 2 by 4 framing with matched sheathing inside, and where circular sections are desired they can be obtained by nailing sheet metal to wooden ribs, which can be cut on the band saw. It is estimated that three months will be required for the construction and testing of such a model and that the cost will be approximately three thousand dollars, one thousand dollars of which will be for the motors. No suitable location appears to exist in any of our present buildings, and it may be necessary to build it outside and cover it with a roof.' George Lewis responded immediately (June 27) granting the authority to proceed. He urged Langley to expedite construction and to employ extra carpenters if necessary. Funds for the model came from the FST project. In a 1979

  15. Full-Scale Tunnel (FST) model

    NASA Technical Reports Server (NTRS)

    1929-01-01

    Interior view of Full-Scale Tunnel (FST) model. On June 26, 1929, Elton W. Miller wrote to George W. Lewis proposing the construction of a model of the full-scale tunnel. 'The excellent energy ratio obtained in the new wind tunnel of the California Institute of Technology suggests that before proceeding with our full scale tunnel design, we ought to investigate the effect on energy ratio of such factors as: 1. small included angle for the exit cone; 2. carefully designed return passages of circular section as far as possible, without sudden changes in cross sections; 3. tightness of walls. It is believed that much useful information can be obtained by building a model of about 1/16 scale, that is, having a closed throat of 2 ft. by 4 ft. The outside dimensions would be about 12 ft. by 25 ft. in plan and the height 4 ft. Two propellers will be required about 28 in. in diameter, each to be driven by direct current motor at a maximum speed of 4500 R.P.M. Provision can be made for altering the length of certain portions, particularly the exit cone, and possibly for the application of boundary layer control in order to effect satisfactory air flow. This model can be constructed in a comparatively short time, using 2 by 4 framing with matched sheathing inside, and where circular sections are desired they can be obtained by nailing sheet metal to wooden ribs, which can be cut on the band saw. It is estimated that three months will be required for the construction and testing of such a model and that the cost will be approximately three thousand dollars, one thousand dollars of which will be for the motors. No suitable location appears to exist in any of our present buildings, and it may be necessary to build it outside and cover it with a roof.' George Lewis responded immediately (June 27) granting the authority to proceed. He urged Langley to expedite construction and to employ extra carpenters if necessary. Funds for the model came from the FST project. In a 1979

  16. Full-color OLED on silicon microdisplay

    NASA Astrophysics Data System (ADS)

    Ghosh, Amalkumar P.

    2002-02-01

    eMagin has developed numerous enhancements to organic light emitting diode (OLED) technology, including a unique, up- emitting structure for OLED-on-silicon microdisplay devices. Recently, eMagin has fabricated full color SVGA+ resolution OLED microdisplays on silicon, with over 1.5 million color elements. The display is based on white light emission from OLED followed by LCD-type red, green and blue color filters. The color filters are patterned directly on OLED devices following suitable thin film encapsulation and the drive circuits are built directly on single crystal silicon. The resultant color OLED technology, with hits high efficiency, high brightness, and low power consumption, is ideally suited for near to the eye applications such as wearable PCS, wireless Internet applications and mobile phone, portable DVD viewers, digital cameras and other emerging applications.

  17. How to Triage PAINS-Full Research.

    PubMed

    Dahlin, Jayme L; Walters, Michael A

    2016-04-01

    Nonspecific bioactivity and assay artifacts have gained increasing attention in recent years. This focus has arisen primarily from the publication of a set of chemical substructures, termed pan assay interference compounds (PAINS), which are associated with promiscuous bioactivity and assay interference in real and virtual high-throughput screening (HTS) campaigns. Despite an increasing awareness in the HTS and medicinal chemistry communities about the liabilities of these compounds, articles featuring PAINS and PAINS-like compounds are still being published. In this perspective, we describe some of the factors we believe are driving this resource-sapping trend. We also provide what we hope are helpful insights that may lead to the earlier recognition of these generally nontranslatable compounds, thus preventing the propagation of PAINS-full costly research.

  18. Full scale upper surface blown flap noise

    NASA Technical Reports Server (NTRS)

    Heidelberg, L. J.; Homyak, L.; Jones, W. L.

    1975-01-01

    A highly noise suppressed TF 34 engine was used to investigate the noise of several powered lift configurations involving upper surface blown (USB) flaps. The configuration variables were nozzle type (i.e. slot and circular with deflector), flap chord length, and flap angle. The results of velocity surveys at both the nozzle exit and the flap trailing edge are also presented and used for correlation of the noise data. Configurations using a long flap design were 4 db quieter than a short flap typical of current trends in USB flap design. The lower noise for the long flap is attributed primarily to the greater velocity decay of the jet at the flap trailing edge. The full-scale data revealed substantially more quadrupole noise in the region near the deflected jet than observed in previous sub-scale tests.

  19. Full-disk view of Titania

    NASA Technical Reports Server (NTRS)

    1986-01-01

    Voyager 2 obtained this full-disk view of Uranus' moon Titania in the early morning hours of Jan. 24, 1986, from a distance of about 500,000 kilometers (300,000 miles). Many circular depressions -- probably impact craters -- are visible in this clear-filter image returned by the Voyager narrow-angle camera. Other bright spots are distinguished by radiating rays and are probably halo craters that mark relatively more recent impacts. Even more interesting are linear troughs (right) that are probably fault canyons. The troughs break the crust in two directions, an indication of some tectonic extension of Titania's crust. These features indicate that this icy satellite has a dynamic, active interior. Titania is about 1,600 km (1,000 mi) in diameter; the resolution of this image is about 9 km (6 mi). The Voyager project is managed for NASA by the Jet Propulsion Laboratory.

  20. The {Lambda}(1405) in Full QCD

    SciTech Connect

    Menadue, Benjamin J.; Kamleh, Waseem; Leinweber, Derek B.; Mahbub, M. Selim

    2011-12-14

    At 1405.1 MeV, the lowest-lying negative-parity state of the {Lambda} baryon lies surprising low. Indeed, this is lower than the lowest negative-parity state of the nucleon, even though the {Lambda}(1405) possesses a valence strange quark. However, previous Lattice QCD studies have been unable to identify such a low-lying state. Using the PACS-CS (2+1)-flavour full-QCD ensembles, available through the ILDG, we utilise a variational analysis with source and sink smearing to isolate this elusive state. We find three low-lying odd-parity states, and for the first time reproduce the correct level ordering with respect to the nearby scattering thresholds.

  1. Zero deadtime spectroscopy without full charge collection

    SciTech Connect

    Odell, D.M.C.; Bushart, B.S.; Harpring, L.J.; Moore, F.S.; Riley, T.N.

    1998-10-01

    The Savannah River Technology Center has built a remote gamma monitoring instrument which employs data sampling techniques rather than full charge collection to perform energy spectroscopy without instrument dead time. The raw, unamplified anode output of a photomultiplier tube is directly coupled to the instrument to generate many digital samples during the charge collection process, so that all pulse processing is done in the digital domain. The primary components are a free-running, 32 MSPS, 10-bit A/D, a field programmable gate array, FIFO buffers, and a digital signal processor (DSP). Algorithms for pulse integration, pile-up rejection, and other shape based criteria are being developed in DSP code for migration into the gate array. Spectra taken with a two inch Na(I) detector have been obtained at rates as high as 59,000 counts per second without dead time with peak resolution at 662 KeV measuring 7.3%.

  2. Wavelets for full reconfigurable ECG acquisition system

    NASA Astrophysics Data System (ADS)

    Morales, D. P.; García, A.; Castillo, E.; Meyer-Baese, U.; Palma, A. J.

    2011-06-01

    This paper presents the use of wavelet cores for a full reconfigurable electrocardiogram signal (ECG) acquisition system. The system is compound by two reconfigurable devices, a FPGA and a FPAA. The FPAA is in charge of the ECG signal acquisition, since this device is a versatile and reconfigurable analog front-end for biosignals. The FPGA is in charge of FPAA configuration, digital signal processing and information extraction such as heart beat rate and others. Wavelet analysis has become a powerful tool for ECG signal processing since it perfectly fits ECG signal shape. The use of these cores has been integrated in the LabVIEW FPGA module development tool that makes possible to employ VHDL cores within the usual LabVIEW graphical programming environment, thus freeing the designer from tedious and time consuming design of communication interfaces. This enables rapid test and graphical representation of results.

  3. Plasmonic micropolarizers for full Stokes vector imaging

    NASA Astrophysics Data System (ADS)

    Peltzer, J. J.; Bachman, K. A.; Rose, J. W.; Flammer, P. D.; Furtak, T. E.; Collins, R. T.; Hollingsworth, R. E.

    2012-06-01

    Polarimetric imaging using micropolarizers integrated on focal plane arrays has previously been limited to the linear components of the Stokes vector because of the lack of an effective structure with selectivity to circular polarization. We discuss a plasmonic micropolarizing filter that can be tuned for linear or circular polarization as well as wavelength selectivity from blue to infrared (IR) through simple changes in its horizontal geometry. The filter consists of a patterned metal film with an aperture in a central cavity that is surrounded by gratings that couple to incoming light. The aperture and gratings are covered with a transparent dielectric layer to form a surface plasmon slab waveguide. A metal cap covers the aperture and forms a metal-insulator-metal (MIM) waveguide. Structures with linear apertures and gratings provide sensitivity to linear polarization, while structures with circular apertures and spiral gratings give circular polarization selectivity. Plasmonic TM modes are transmitted down the MIM waveguide while the TE modes are cut off due to the sub-wavelength dielectric thickness, providing the potential for extremely high extinction ratios. Experimental results are presented for micropolarizers fabricated on glass or directly into the Ohmic contact metallization of silicon photodiodes. Extinction ratios for linear polarization larger than 3000 have been measured.

  4. Applying RGB LED in full-field optical coherence tomography for real-time full-color tissue imaging.

    PubMed

    Yang, Bor-Wen; Wang, Yu-Yen; Lin, Yu-Min; Juan, Yu-Shan; Chen, Hung-Te; Ying, Shang-Ping

    2014-08-01

    A conventional handheld skin camera is suitable for 2D inspection of shallow skin. Due to its high resolution and noninvasiveness, optical coherence tomography (OCT) has become a popular medical-imaging technology. Among OCT schemes, full-field optical coherence tomography (FF-OCT) is suitable for rapid en face imaging, as it uses a 2D imaging device for pixel processing of a sample plane. Because of its wide bandwidth and long lifetime, an RGB LED was chosen in an FF-OCT system among three source candidates in this study. A full-color tissue image and real-time video were obtained from the system to demonstrate the potential of the RGB LED FF-OCT system in medical imaging. All devices used here can be integrated by micro-optoelectromechanical technology into a handheld model. Noninvasive, real-time, full-color handheld imaging capability contributes to advance dermatology and cosmetology.

  5. Full resolution hologram-like autostereoscopic display

    NASA Technical Reports Server (NTRS)

    Eichenlaub, Jesse B.; Hutchins, Jamie

    1995-01-01

    Under this program, Dimension Technologies Inc. (DTI) developed a prototype display that uses a proprietary illumination technique to create autostereoscopic hologram-like full resolution images on an LCD operating at 180 fps. The resulting 3D image possesses a resolution equal to that of the LCD along with properties normally associated with holograms, including change of perspective with observer position and lack of viewing position restrictions. Furthermore, this autostereoscopic technique eliminates the need to wear special glasses to achieve the parallax effect. Under the program a prototype display was developed which demonstrates the hologram-like full resolution concept. To implement such a system, DTI explored various concept designs and enabling technologies required to support those designs. Specifically required were: a parallax illumination system with sufficient brightness and control; an LCD with rapid address and pixel response; and an interface to an image generation system for creation of computer graphics. Of the possible parallax illumination system designs, we chose a design which utilizes an array of fluorescent lamps. This system creates six sets of illumination areas to be imaged behind an LCD. This controlled illumination array is interfaced to a lenticular lens assembly which images the light segments into thin vertical light lines to achieve the parallax effect. This light line formation is the foundation of DTI's autostereoscopic technique. The David Sarnoff Research Center (Sarnoff) was subcontracted to develop an LCD that would operate with a fast scan rate and pixel response. Sarnoff chose a surface mode cell technique and produced the world's first large area pi-cell active matrix TFT LCD. The device provided adequate performance to evaluate five different perspective stereo viewing zones. A Silicon Graphics' Iris Indigo system was used for image generation which allowed for static and dynamic multiple perspective image rendering

  6. Full regeneration of the tribasal Polypterus fin.

    PubMed

    Cuervo, Rodrigo; Hernández-Martínez, Rocío; Chimal-Monroy, Jesús; Merchant-Larios, Horacio; Covarrubias, Luis

    2012-03-06

    Full limb regeneration is a property that seems to be restricted to urodele amphibians. Here we found that Polypterus, the most basal living ray-finned fish, regenerates its pectoral lobed fins with a remarkable accuracy. Pectoral Polypterus fins are complex, formed by a well-organized endoskeleton to which the exoskeleton rays are connected. Regeneration initiates with the formation of a blastema similar to that observed in regenerating amphibian limbs. Retinoic acid induces dose-dependent phenotypes ranging from inhibition of regeneration to apparent anterior-posterior duplications. As in all developing tetrapod limbs and regenerating amphibian blastema, Sonic hedgehog is expressed in the posterior mesenchyme during fin regeneration. Hedgehog signaling plays a role in the regeneration and patterning processes: an increase or reduction of fin bony elements results when this signaling is activated or disrupted, respectively. The tail fin also regenerates but, in contrast with pectoral fins, regeneration can resume after release from the arrest caused by hedgehog inhibition. A comparative analysis of fin phenotypes obtained after retinoic acid treatment or altering the hedgehog signaling levels during regeneration allowed us to assign a limb tetrapod equivalent segment to Polypterus fin skeletal structures, thus providing clues to the origin of the autopod. We propose that appendage regeneration was a common property of vertebrates during the fin to limb transition.

  7. Automated full matrix capture for industrial processes

    NASA Astrophysics Data System (ADS)

    Brown, Roy H.; Pierce, S. Gareth; Collison, Ian; Dutton, Ben; Dziewierz, Jerzy; Jackson, Joseph; Lardner, Timothy; MacLeod, Charles; Morozov, Maxim

    2015-03-01

    Full matrix capture (FMC) ultrasound can be used to generate a permanent re-focusable record of data describing the geometry of a part; a valuable asset for an inspection process. FMC is a desirable acquisition mode for automated scanning of complex geometries, as it allows compensation for surface shape in post processing and application of the total focusing method. However, automating the delivery of such FMC inspection remains a significant challenge for real industrial processes due to the high data overhead associated with the ultrasonic acquisition. The benefits of NDE delivery using six-axis industrial robots are well versed when considering complex inspection geometries, but such an approach brings additional challenges to scanning speed and positional accuracy when combined with FMC inspection. This study outlines steps taken to optimize the scanning speed and data management of a process to scan the diffusion bonded membrane of a titanium test plate. A system combining a KUKA robotic arm and a reconfigurable FMC phased array controller is presented. The speed and data implications of different scanning methods are compared, and the impacts on data visualization quality are discussed with reference to this study. For the 0.5 m2 sample considered, typical acquisitions of 18 TB/m2 were measured for a triple back wall FMC acquisition, illustrating the challenge of combining high data throughput with acceptable scanning speeds.

  8. FASS: the full aperture seeing sensor

    NASA Astrophysics Data System (ADS)

    Guesalaga, A.; Perera, S.; Osborn, J.; Sarazin, M.; Neichel, B.; Wilson, R.

    2016-07-01

    We describe a novel technique atmospheric turbulence monitoring called FASS (full aperture seeing sensor) based on a low noise CCD detector. The method uses a Fourier processing approach that estimates the spatial frequency distribution of the scintillation images. This frequency approach samples the propagated images along pupil rings, making the frequency transformation circular, avoiding distortions due to the finite nature of the data. It is shown that aspects such as detector exposure time, opto-mechanical stability, detailed modelling of propagation, noise and star chromaticity, must be carefully addressed during the design and calibration stages. Although only ground conjugation results are presented in this article, the technique is expected to operate in the generalized mode guaranteeing sufficiently large speckles (larger than the detector pixels). Pixel gains and offsets are effectively corrected, so they don't significantly influence the accuracy of the profile estimation. Temporal correlations are also shown to provide complementary information not only on the layer wind velocity, but a coarse estimation of their altitude. Factors limiting the accuracy of the method, such as chromaticity, turbulence strength, exposure time and vibrations are discussed. The method provides excellent performance in simulations and encouraging preliminary results from on-sky images acquired and Paranal, Chile. Comparison to coetaneous profiles estimated with the Durham Stereo-SCIDAR instrument (DSS) are analysed.

  9. Advantages of full spectrum flow cytometry.

    PubMed

    Sanders, Claire K; Mourant, Judith R

    2013-03-01

    A charge coupled device-based flow-cytometer for the measurement of full spectra was implemented and characterized. The spectral resolution was better than 1.5 nm and the coefficient of variation for fluorescence from flow check beads was 5% or better. Both cell and bead data were analyzed by fitting to measured component spectra. Separation of flow check and align flow beads, which have similar spectra, was nearly identical whether using a spectral analysis or a scatter analysis. After mixing, cells stained with ethidium bromide or propidium iodide were measured at different timepoints. The contribution of these 12 nm separated emission spectra could be separately quantified and the kinetic process of the samples becoming homogeneous due to fluorophor dissociation and rebinding was observed. Principle component analysis was used to reduce noise and alternating least squares (ALS) was used to analyze one set of noise-reduced cell data without knowledge of the component spectra. The component spectra obtained via ALS are very similar to the measured component spectra. The contributions of ethidium bromide and propidium iodide to the individual spectra are also similar to those obtained via the spectral fitting procedure.

  10. Source Estimation by Full Wave Form Inversion

    SciTech Connect

    Sjögreen, Björn; Petersson, N. Anders

    2013-08-07

    Given time-dependent ground motion recordings at a number of receiver stations, we solve the inverse problem for estimating the parameters of the seismic source. The source is modeled as a point moment tensor source, characterized by its location, moment tensor components, the start time, and frequency parameter (rise time) of its source time function. In total, there are 11 unknown parameters. We use a non-linear conjugate gradient algorithm to minimize the full waveform misfit between observed and computed ground motions at the receiver stations. An important underlying assumption of the minimization problem is that the wave propagation is accurately described by the elastic wave equation in a heterogeneous isotropic material. We use a fourth order accurate finite difference method, developed in [12], to evolve the waves forwards in time. The adjoint wave equation corresponding to the discretized elastic wave equation is used to compute the gradient of the misfit, which is needed by the non-linear conjugated minimization algorithm. A new source point moment source discretization is derived that guarantees that the Hessian of the misfit is a continuous function of the source location. An efficient approach for calculating the Hessian is also presented. We show how the Hessian can be used to scale the problem to improve the convergence of the non-linear conjugated gradient algorithm. Numerical experiments are presented for estimating the source parameters from synthetic data in a layer over half-space problem (LOH.1), illustrating rapid convergence of the proposed approach.

  11. Full STEAM Ahead: From Earth to Ploonoids

    NASA Astrophysics Data System (ADS)

    Runyon, C. R.; Hall, C.; Blackman, C. L.; Royle, M.; Williams, M. N.

    2015-12-01

    What the heck is a plunoid, you ask? The NASA Solar System Exploration Research Virtual Institute's Education/Public Engagement (EPE) program,from two SSERVI teams (SEEED at Brown/MIT and CLASS at University of Central Florida), is moving full STEAM ahead, engaging the public in the exciting discoveries being made around small bodies, including PLanetary mOONs and asterOIDS (i.e ploonoids). The team has incorporated the arts, from visual representations, storytelling, and music into every facet of the program, to stimulate an affective and personal connection to the content. This past year, the SSERVI STEAM team has participated in numerous public science events, including International Observe the Moon Night, two Astronomy Nights at a local baseball venue, Dark Skies at the US and Canadian National Parks, and Space Day at Camp Happy Days, a camp for children with cancer. Through these events, the team reached over 10000 members of the general public, showcasing current NASA SSERVI research, dispelling myths about our landing and exploring the moon, demonstrating the excitement of STEM through hands-on interactive displays, and providing an outlet for creativity by having multiple ways of representing and explaining scientific information through the arts. Join us on our "ed"venture through the solar system ploonoids.

  12. A full-chip DSA correction framework

    NASA Astrophysics Data System (ADS)

    Wang, Wei-Long; Latypov, Azat; Zou, Yi; Coskun, Tamer

    2014-03-01

    The graphoepitaxy DSA process relies on lithographically created confinement wells to perform directed self-assembly in the thin film of the block copolymer. These self-assembled patterns are then etch transferred into the substrate. The conventional DUV immersion or EUV lithography is still required to print these confinement wells, and the lithographic patterning residual errors propagate to the final patterns created by DSA process. DSA proximity correction (PC), in addition to OPC, is essential to obtain accurate confinement well shapes that resolve the final DSA patterns precisely. In this study, we proposed a novel correction flow that integrates our co-optimization algorithms, rigorous 2-D DSA simulation engine, and OPC tool. This flow enables us to optimize our process and integration as well as provides a guidance to design optimization. We also showed that novel RET techniques such as DSA-Aware assist feature generation can be used to improve the process window. The feasibility of our DSA correction framework on large layout with promising correction accuracy has been demonstrated. A robust and efficient correction algorithm is also determined by rigorous verification studies. We also explored how the knowledge of DSA natural pitches and lithography printing constraints provide a good guidance to establish DSA-Friendly designs. Finally application of our DSA full-chip computational correction framework to several real designs of contact-like holes is discussed. We also summarize the challenges associated with computational DSA technology.

  13. Schottky Heterodyne Receivers With Full Waveguide Bandwidth

    NASA Technical Reports Server (NTRS)

    Hesler, Jeffrey; Crowe, Thomas

    2011-01-01

    Compact THz receivers with broad bandwidth and low noise have been developed for the frequency range from 100 GHz to 1 THz. These receivers meet the requirements for high-resolution spectroscopic studies of planetary atmospheres (including the Earth s) from spacecraft, as well as airborne and balloon platforms. The ongoing research is significant not only for the development of Schottky mixers, but also for the creation of a receiver system, including the LO chain. The new receivers meet the goals of high sensitivity, compact size, low total power requirement, and operation across complete waveguide bands. The exceptional performance makes these receivers ideal for the broader range of scientific and commercial applications. These include the extension of sophisticated test and measurement equipment to 1 THz and the development of low-cost imaging systems for security applications and industrial process monitoring. As a particular example, a WR-1.9SHM (400-600 GHz) has been developed (see Figure 1), with state-of-the-art noise temperature ranging from 1,000-1,800 K (DSB) over the full waveguide band. Also, a Vector Network Analyzer extender has been developed (see Figure 2) for the WR1.5 waveguide band (500 750 GHz) with 100-dB dynamic range.

  14. Full information acquisition in piezoresponse force microscopy

    SciTech Connect

    Somnath, Suhas Belianinov, Alexei E-mail: sergei2@ornl.gov Kalinin, Sergei V. E-mail: sergei2@ornl.gov Jesse, Stephen E-mail: sergei2@ornl.gov

    2015-12-28

    The information flow from the tip-surface junction to the detector electronics during the piezoresponse force microscopy (PFM) imaging is explored using the recently developed general mode (G-mode) detection. Information-theory analysis suggests that G-mode PFM in the non-switching regime, close to the first resonance mode, contains a relatively small (100–150) number of components containing significant information. The first two primary components are similar to classical PFM images, suggesting that classical lock-in detection schemes provide high veracity information in this case. At the same time, a number of transient components exhibit contrast associated with surface topography, suggesting pathway to separate the two. The number of significant components increases considerably in the non-linear and switching regimes and approaching cantilever resonances, precluding the use of classical lock-in detection and necessitating the use of band excitation or G-mode detection schemes. The future prospects of full information imaging in scanning probe microscopy are discussed.

  15. Full Spatial Resolution Infrared Sounding Application in the Preconvection Environment

    NASA Astrophysics Data System (ADS)

    Liu, C.; Liu, G.; Lin, T.

    2013-12-01

    Advanced infrared (IR) sounders such as the Atmospheric Infrared Sounder (AIRS) and Infrared Atmospheric Sounding Interferometer (IASI) provide atmospheric temperature and moisture profiles with high vertical resolution and high accuracy in preconvection environments. The derived atmospheric stability indices such as convective available potential energy (CAPE) and lifted index (LI) from advanced IR soundings can provide critical information 1 ; 6 h before the development of severe convective storms. Three convective storms are selected for the evaluation of applying AIRS full spatial resolution soundings and the derived products on providing warning information in the preconvection environments. In the first case, the AIRS full spatial resolution soundings revealed local extremely high atmospheric instability 3 h ahead of the convection on the leading edge of a frontal system, while the second case demonstrates that the extremely high atmospheric instability is associated with the local development of severe thunderstorm in the following hours. The third case is a local severe storm that occurred on 7-8 August 2010 in Zhou Qu, China, which caused more than 1400 deaths and left another 300 or more people missing. The AIRS full spatial resolution LI product shows the atmospheric instability 3.5 h before the storm genesis. The CAPE and LI from AIRS full spatial resolution and operational AIRS/AMSU soundings along with Geostationary Operational Environmental Satellite (GOES) Sounder derived product image (DPI) products were analyzed and compared. Case studies show that full spatial resolution AIRS retrievals provide more useful warning information in the preconvection environments for determining favorable locations for convective initiation (CI) than do the coarser spatial resolution operational soundings and lower spectral resolution GOES Sounder retrievals. The retrieved soundings are also tested in a regional data assimilation WRF 3D-var system to evaluate the

  16. ADAPTIVE FULL-SPECTRUM SOLOR ENERGY SYSTEMS

    SciTech Connect

    Byard D. Wood

    2004-04-01

    This RD&D project is a three year team effort to develop a hybrid solar lighting (HSL) system that transports solar light from a paraboloidal dish concentrator to a luminaire via a large core polymer fiber optic. The luminaire can be a device to distribute sunlight into a space for the production of algae or it can be a device that is a combination of solar lighting and electric lighting. A benchmark prototype system has been developed to evaluate the HSL system. Sunlight is collected using a one-meter paraboloidal concentrator dish with two-axis tracking. A secondary mirror consisting of eight planar-segmented mirrors directs the visible part of the spectrum to eight fibers (receiver) and subsequently to eight luminaires. This results in about 8,200 lumens incident at each fiber tip. Each fiber can illuminate about 16.7 m{sup 2} (180 ft{sup 2}) of office space. The IR spectrum is directed to a thermophotovoltaic (TPV) array to produce electricity. During this reporting period, the project team made advancements in the design of the second generation (Alpha) system. For the Alpha system, the eight individual 12 mm fibers have been replaced with a centralized bundle of 3 mm fibers. The TRNSYS Full-Spectrum Solar Energy System model has been updated and new components have been added. The TPV array and nonimaging device have been tested and progress has been made in the fiber transmission models. A test plan was developed for both the high-lumen tests and the study to determine the non-energy benefits of daylighting. The photobioreactor team also made major advancements in the testing of model scale and bench top lab-scale systems.

  17. Full waveform inversion of solar interior flows

    SciTech Connect

    Hanasoge, Shravan M.

    2014-12-10

    The inference of flows of material in the interior of the Sun is a subject of major interest in helioseismology. Here, we apply techniques of full waveform inversion (FWI) to synthetic data to test flow inversions. In this idealized setup, we do not model seismic realization noise, training the focus entirely on the problem of whether a chosen supergranulation flow model can be seismically recovered. We define the misfit functional as a sum of L {sub 2} norm deviations in travel times between prediction and observation, as measured using short-distance filtered f and p {sub 1} and large-distance unfiltered p modes. FWI allows for the introduction of measurements of choice and iteratively improving the background model, while monitoring the evolution of the misfit in all desired categories. Although the misfit is seen to uniformly reduce in all categories, convergence to the true model is very slow, possibly because it is trapped in a local minimum. The primary source of error is inaccurate depth localization, which, due to density stratification, leads to wrong ratios of horizontal and vertical flow velocities ({sup c}ross talk{sup )}. In the present formulation, the lack of sufficient temporal frequency and spatial resolution makes it difficult to accurately localize flow profiles at depth. We therefore suggest that the most efficient way to discover the global minimum is to perform a probabilistic forward search, involving calculating the misfit associated with a broad range of models (generated, for instance, by a Monte Carlo algorithm) and locating the deepest minimum. Such techniques possess the added advantage of being able to quantify model uncertainty as well as realization noise (data uncertainty).

  18. Time Domain Viscoelastic Full Waveform Inversion

    NASA Astrophysics Data System (ADS)

    Fabien-Ouellet, Gabriel; Gloaguen, Erwan; Giroux, Bernard

    2017-03-01

    Viscous attenuation can have a strong impact on seismic wave propagation, but it is rarely taken into account in full waveform inversion (FWI). When viscoelasticity is considered in time domain FWI, the displacement formulation of the wave equation is usually used instead of the popular velocity-stress formulation. However, inversion schemes rely on the adjoint equations, which are quite different for the velocity-stress formulation than for the displacement formulation. In this paper, we apply the adjoint state method to the isotropic viscoelastic wave equation in the velocity-stress formulation based on the generalized standard linear solid rheology. By applying linear transformations to the wave equation before deriving the adjoint state equations, we obtain two symmetric sets of partial differential equations for the forward and adjoint variables. The resulting sets of equations only differ by a sign change and can be solved by the same numerical implementation. We also investigate the crosstalk between parameter classes (velocity and attenuation) of the viscoelastic equation. More specifically, we show that the attenuation levels can be used to recover the quality factors of P- and S- waves, but that they are very sensitive to velocity errors. Finally, we present a synthetic example of viscoelastic FWI in the context of monitoring CO2 geological sequestration. We show that FWI based on our formulation can indeed recover P- and S- wave velocities and their attenuation levels when attenuation is high enough. Both changes in velocity and attenuation levels recovered with FWI can be used to track the CO2 plume during and after injection. Further studies are required to evaluate the performance of viscoelastic FWI on real data.

  19. Full Multilayer Laue Lens for Focusing Hard X-rays

    SciTech Connect

    Liu Chian; Shi, B.; Qian, J.; Conley, R.; Yan, H.; Wieczorek, M.; Macrander, A. T.; Maser, J.; Stephenson, G. B.

    2010-06-23

    Multilayer Laue Lenses (MLLs) were developed by us using dynamic diffraction effects to efficiently focus hard x-rays to very small spots. Using a partial MLL we were able to focus 19.5-keV hard x-rays to a line focus of 16 nm with an efficiency of 31%. A full MLL is a complete linear MLL structure. It can be fabricated by bonding two partial MLL wafers, or by growing the full structure using magnetron sputtering without bonding. A 40-{mu}m full MLL, with a total of 5166 layers of WSi{sub 2} and Si, has been successfully grown by sputter deposition. The layer thicknesses gradually vary from 4 nm to {approx}400 nm and then back to 4 nm. Two coating runs were used to grow the full structure, one for each half. It took over 56 h for each run. A 100-{mu}m nearly-full MLL was constructed by bonding. Each 50-{mu}m half-structure has 1788 WSi{sub 2} and Si layers with 12-nm to {approx}32-nm thicknesses and {approx}32-{mu}m total thickness, followed by a thick WSi{sub 2} layer of {approx}17 {mu}m, and an AuSn layer of {approx}1 {mu}m. Both full MLL structures survived dicing and polishing. The primary results demonstrate the feasibility and potential of a full MLL with a doubled numerical aperture and large beam acceptance for hard x-rays.

  20. Full Multilayer Laue Lens for focusing hard x-rays.

    SciTech Connect

    Liu, C.; Shi, B.; Qian, J.; Conley, R.; Yan, H.; Wieczorek, M.; Macrander, A. T.; Maser, J.; Stephenson, G. B.

    2010-06-01

    Multilayer Laue Lenses (MLLs) were developed by us using dynamic diffraction effects to efficiently focus hard x-rays to very small spots. Using a partial MLL we were able to focus 19.5-keV hard x-rays to a line focus of 16 nm with an efficiency of 31%. A full MLL is a complete linear MLL structure. It can be fabricated by bonding two partial MLL wafers, or by growing the full structure using magnetron sputtering without bonding. A 40-{micro}m full MLL, with a total of 5166 layers of WSi{sub 2} and Si, has been successfully grown by sputter deposition. The layer thicknesses gradually vary from 4 nm to {approx}400 nm and then back to 4 nm. Two coating runs were used to grow the full structure, one for each half. It took over 56 h for each run. A 100-{micro}m nearly-full MLL was constructed by bonding. Each 50-{micro}m half-structure has 1788 WSi{sub 2} and Si layers with 12-nm to {approx}32-nm thicknesses and {approx}32-{micro}m total thickness, followed by a thick WSi{sub 2} layer of {approx}17 {micro}m, and an AuSn layer of {approx}1 {micro}m. Both full MLL structures survived dicing and polishing. The primary results demonstrate the feasibility and potential of a full MLL with a doubled numerical aperture and large beam acceptance for hard x-rays.

  1. Full Waveform Inversion Using Waveform Sensitivity Kernels

    NASA Astrophysics Data System (ADS)

    Schumacher, Florian; Friederich, Wolfgang

    2013-04-01

    We present a full waveform inversion concept for applications ranging from seismological to enineering contexts, in which the steps of forward simulation, computation of sensitivity kernels, and the actual inversion are kept separate of each other. We derive waveform sensitivity kernels from Born scattering theory, which for unit material perturbations are identical to the Born integrand for the considered path between source and receiver. The evaluation of such a kernel requires the calculation of Green functions and their strains for single forces at the receiver position, as well as displacement fields and strains originating at the seismic source. We compute these quantities in the frequency domain using the 3D spectral element code SPECFEM3D (Tromp, Komatitsch and Liu, 2008) and the 1D semi-analytical code GEMINI (Friederich and Dalkolmo, 1995) in both, Cartesian and spherical framework. We developed and implemented the modularized software package ASKI (Analysis of Sensitivity and Kernel Inversion) to compute waveform sensitivity kernels from wavefields generated by any of the above methods (support for more methods is planned), where some examples will be shown. As the kernels can be computed independently from any data values, this approach allows to do a sensitivity and resolution analysis first without inverting any data. In the context of active seismic experiments, this property may be used to investigate optimal acquisition geometry and expectable resolution before actually collecting any data, assuming the background model is known sufficiently well. The actual inversion step then, can be repeated at relatively low costs with different (sub)sets of data, adding different smoothing conditions. Using the sensitivity kernels, we expect the waveform inversion to have better convergence properties compared with strategies that use gradients of a misfit function. Also the propagation of the forward wavefield and the backward propagation from the receiver

  2. Recovering full-length viral genomes from metagenomes

    PubMed Central

    Smits, Saskia L.; Bodewes, Rogier; Ruiz-González, Aritz; Baumgärtner, Wolfgang; Koopmans, Marion P.; Osterhaus, Albert D. M. E.; Schürch, Anita C.

    2015-01-01

    Infectious disease metagenomics is driven by the question: “what is causing the disease?” in contrast to classical metagenome studies which are guided by “what is out there?” In case of a novel virus, a first step to eventually establishing etiology can be to recover a full-length viral genome from a metagenomic sample. However, retrieval of a full-length genome of a divergent virus is technically challenging and can be time-consuming and costly. Here we discuss different assembly and fragment linkage strategies such as iterative assembly, motif searches, k-mer frequency profiling, coverage profile binning, and other strategies used to recover genomes of potential viral pathogens in a timely and cost-effective manner. PMID:26483782

  3. Scalable, full-colour and controllable chromotropic plasmonic printing

    PubMed Central

    Xue, Jiancai; Zhou, Zhang-Kai; Wei, Zhiqiang; Su, Rongbin; Lai, Juan; Li, Juntao; Li, Chao; Zhang, Tengwei; Wang, Xue-Hua

    2015-01-01

    Plasmonic colour printing has drawn wide attention as a promising candidate for the next-generation colour-printing technology. However, an efficient approach to realize full colour and scalable fabrication is still lacking, which prevents plasmonic colour printing from practical applications. Here we present a scalable and full-colour plasmonic printing approach by combining conjugate twin-phase modulation with a plasmonic broadband absorber. More importantly, our approach also demonstrates controllable chromotropic capability, that is, the ability of reversible colour transformations. This chromotropic capability affords enormous potentials in building functionalized prints for anticounterfeiting, special label, and high-density data encryption storage. With such excellent performances in functional colour applications, this colour-printing approach could pave the way for plasmonic colour printing in real-world commercial utilization. PMID:26567803

  4. Interatomic Potential

    SciTech Connect

    Gao, Fei

    2010-01-01

    In spite of greatly increased computer speeds, the application of ab initio methods for an atomistic simulation of materials is still limited to relatively small ensembles of atoms and, in molecular dynamics, relatively short simulation times (~5 ps). In contrast, the use of empirical or semiempirical interatomic potentials makes it possible to simulate much larger systems (~ up to a few million atoms) for much longer times (~100 ns), and thus to tackle such problems as plastic deformation, ion-solid interaction, or atomic diffusion. This chapter reviews various interatomic potentials used in large-scale computer simulations.

  5. Intraabdominal pressure after full abdominoplasty in obese multiparous patients.

    PubMed

    Al-Basti, Habib B; El-Khatib, Hamdy A; Taha, Ahmed; Sattar, Hisham Abdul; Bener, Abdulbari

    2004-06-01

    This study measured intraabdominal pressure in morbidly obese and multiparous patients who underwent abdominoplasty with musculoaponeurotic plication. The purpose of this study was to evaluate any potential adverse effect on pulmonary function by virtue of pulmonary function tests and measurement of peak airway pressure. The study included 43 multiparous, morbidly obese women (mean body mass index, 35.8 kg/m2) with a mean age (+/- SD) of 38.6 +/- 7 years. All had full abdominoplasty and repair of the musculoaponeurotic system during the period from June of 1999 to May of 2002. Forty-three morbidly obese multiparous patients were seen over a period of 24 months. Their intraabdominal pressure was estimated by measuring the intravesical pressure before and after repair of severe diastases (divarication) of the rectus abdominis muscles with severely flaccid myofascial component before using a hydrometer connected to a Foley catheter both before and after repair. All patients had pulmonary function checked before and 2 months after the repair. The study confirmed that there are minimal changes on the intraabdominal pressure parameters compared with measurement before and after full abdominoplasty with plication of the rectus muscles, with minimal to negligible changes in the intrathoracic pressure. These changes are clinically and statistically significant (p < 0.0001). The study also recommended the safety of full abdominoplasty and repair of the musculoaponeurotic system in multiparous and morbidly obese patients. Furthermore, no statistically significant difference was found in pulmonary function parameters before and after surgery in patients with a history of bronchial asthma.

  6. A drosophila full-length cDNA resource

    SciTech Connect

    Stapleton, Mark; Carlson, Joseph; Brokstein, Peter; Yu, Charles; Champe, Mark; George, Reed; Guarin, Hannibal; Kronmiller, Brent; Pacleb, Joanne; Park, Soo; Rubin, Gerald M.; Celniker, Susan E.

    2003-05-09

    Background: A collection of sequenced full-length cDNAs is an important resource both for functional genomics studies and for the determination of the intron-exon structure of genes. Providing this resource to the Drosophila melanogaster research community has been a long-term goal of the Berkeley Drosophila Genome Project. We have previously described the Drosophila Gene Collection (DGC), a set of putative full-length cDNAs that was produced by generating and analyzing over 250,000 expressed sequence tags (ESTs) derived from a variety of tissues and developmental stages. Results: We have generated high-quality full-insert sequence for 8,921 clones in the DGC. We compared the sequence of these clones to the annotated Release 3 genomic sequence, and identified more than 5,300 cDNAs that contain a complete and accurate protein-coding sequence. This corresponds to at least one splice form for 40 percent of the predicted D. melanogaster genes. We also identified potential new cases of RNA editing. Conclusions: We show that comparison of cDNA sequences to a high-quality annotated genomic sequence is an effective approach to identifying and eliminating defective clones from a cDNA collection and ensure its utility for experimentation. Clones were eliminated either because they carry single nucleotide discrepancies, which most probably result from reverse transcriptase errors, or because they are truncated and contain only part of the protein-coding sequence.

  7. Normalized full gradient of full tensor gravity gradient based on adaptive iterative Tikhonov regularization downward continuation

    NASA Astrophysics Data System (ADS)

    Zhou, Wenna

    2015-07-01

    Normalized full gradient (NFG) method depends on the downward continuation of NFG values of gravity data. In this paper, I deduce an improved NFG method of full tensor gravity gradient (FTG) data by using x-, y- and z-directional analytic signals of FTG data. During the calculation, I introduce the adaptive iterative Tikhonov regularization downward continuation method in the calculation process to improve the stability of the NFG method. The new approach is tested on various model data with and without noise, and satisfactory results are obtained. It demonstrates that the new NFG method of FTG can improve the lateral resolution and describe the gravity bodies in more detail. In addition, the method is applied to a real field FTG data acquired over the Vinton Salt Dome, Louisiana, USA. All results demonstrate that the new method can accurately detect the depth of the geologic sources while providing enhanced information of the sources simultaneously.

  8. Simulation-Based Airframe Noise Prediction of a Full-Scale, Full Aircraft

    NASA Technical Reports Server (NTRS)

    Khorrami, Mehdi R.; Fares, Ehab

    2016-01-01

    A previously validated computational approach applied to an 18%-scale, semi-span Gulfstream aircraft model was extended to the full-scale, full-span aircraft in the present investigation. The full-scale flap and main landing gear geometries used in the simulations are nearly identical to those flown on the actual aircraft. The lattice Boltzmann solver PowerFLOW® was used to perform time-accurate predictions of the flow field associated with this aircraft. The simulations were performed at a Mach number of 0.2 with the flap deflected 39 deg. and main landing gear deployed (landing configuration). Special attention was paid to the accurate prediction of major sources of flap tip and main landing gear noise. Computed farfield noise spectra for three selected baseline configurations (flap deflected 39 deg. with and without main gear extended, and flap deflected 0 deg. with gear deployed) are presented. The flap brackets are shown to be important contributors to the farfield noise spectra in the mid- to high-frequency range. Simulated farfield noise spectra for the baseline configurations, obtained using a Ffowcs Williams and Hawkings acoustic analogy approach, were found to be in close agreement with acoustic measurements acquired during the 2006 NASA-Gulfstream joint flight test of the same aircraft.

  9. Full waveform hyperspectral LiDAR for terrestrial laser scanning.

    PubMed

    Hakala, Teemu; Suomalainen, Juha; Kaasalainen, Sanna; Chen, Yuwei

    2012-03-26

    We present the design of a full waveform hyperspectral light detection and ranging (LiDAR) and the first demonstrations of its applications in remote sensing. The novel instrument produces a 3D point cloud with spectral backscattered reflectance data. This concept has a significant impact on remote sensing and other fields where target 3D detection and identification is crucial, such as civil engineering, cultural heritage, material processing, or geomorphological studies. As both the geometry and spectral information on the target are available from a single measurement, this technology will extend the scope of imaging spectroscopy into spectral 3D sensing. To demonstrate the potential of the instrument in the remote sensing of vegetation, 3D point clouds with backscattered reflectance and spectral indices are presented for a specimen of Norway spruce.

  10. Simulating extreme-mass-ratio systems in full general relativity

    NASA Astrophysics Data System (ADS)

    East, William E.; Pretorius, Frans

    2013-05-01

    We introduce a new method for numerically evolving the full Einstein field equations in situations where the spacetime is dominated by a known background solution. The technique leverages the knowledge of the background solution to subtract off its contribution to the truncation error, thereby more efficiently achieving a desired level of accuracy. We demonstrate the method by applying it to the radial infall of a solar-type star into supermassive black holes with mass ratios ≥106. The self-gravity of the star is thus consistently modeled within the context of general relativity, and the star’s interaction with the black hole computed with moderate computational cost, despite the over five orders of magnitude difference in gravitational potential (as defined by the ratio of mass to radius). We compute the tidal deformation of the star during infall, and the gravitational wave emission, finding the latter is close to the prediction of the point-particle limit.

  11. Voltage mode electronically tunable full-wave rectifier

    NASA Astrophysics Data System (ADS)

    Petrović, Predrag B.; Vesković, Milan; Đukić, Slobodan

    2017-01-01

    The paper presents a new realization of bipolar full-wave rectifier of input sinusoidal signals, employing one MO-CCCII (multiple output current controlled current conveyor), a zero-crossing detector (ZCD), and one resistor connected to fixed potential. The circuit provides the operating frequency up to 10 MHz with increased linearity and precision in processing of input voltage signal, with a very low harmonic distortion. The errors related to the signal processing and errors bound were investigated and provided in the paper. The PSpice simulations are depicted and agree well with the theoretical anticipation. The maximum power consumption of the converter is approximately 2.83 mW, at ±1.2 V supply voltages.

  12. Real-time full field laser Doppler imaging

    NASA Astrophysics Data System (ADS)

    Leutenegger, Marcel; Harbi, Pascal; Thacher, Tyler; Raffoul, Wassim; Lasser, Theo

    2012-06-01

    We present a full field laser Doppler imaging instrument that enables real-time in vivo assessment of blood flow in dermal tissue and skin. The instrument monitors the blood perfusion in an area of about 50cm2 with 480 × 480 pixels per frame at a rate of 12-14 frames per second. Smaller frames can be monitored at much higher frame rates. We recorded the microcirculation in healthy skin before, during and after arterial occlusion. In initial clinical case studies, we imaged the microcirculation in burned skin and monitored the recovery of blood flow in a skin flap during reconstructive surgery indicating the high potential of LDI for clinical applications.

  13. Quantification of breast arterial calcification using full field digital mammography.

    PubMed

    Molloi, Sabee; Xu, Tong; Ducote, Justin; Iribarren, Carlos

    2008-04-01

    Breast arterial calcification is commonly detected on some mammograms. Previous studies indicate that breast arterial calcification is evidence of general atherosclerotic vascular disease and it may be a useful marker of coronary artery disease. It can potentially be a useful tool for assessment of coronary artery disease in women since mammography is widely used as a screening tool for early detection of breast cancer. However, there are currently no available techniques for quantification of calcium mass using mammography. The purpose of this study was to determine whether it is possible to quantify breast arterial calcium mass using standard digital mammography. An anthropomorphic breast phantom along with a vessel calcification phantom was imaged using a full field digital mammography system. Densitometry was used to quantify calcium mass. A calcium calibration measurement was performed at each phantom thickness and beam energy. The known (K) and measured (M) calcium mass on 5 and 9 cm thickness phantoms were related by M=0.964K -0.288 mg (r=0.997 and SEE=0.878 mg) and M=1.004K+0.324 mg (r=0.994 and SEE = 1.32 mg), respectively. The results indicate that accurate calcium mass measurements can be made without correction for scatter glare as long as careful calcium calibration is made for each breast thickness. The results also indicate that composition variations and differences of approximately 1 cm between calibration phantom and breast thickness introduce only minimal error in calcium measurement. The uncertainty in magnification is expected to cause up to 5% and 15% error in calcium mass for 5 and 9 cm breast thicknesses, respectively. In conclusion, a densitometry technique for quantification of breast arterial calcium mass was validated using standard full field digital mammography. The results demonstrated the feasibility and potential utility of the densitometry technique for accurate quantification of breast arterial calcium mass using standard digital

  14. Quantification of breast arterial calcification using full field digital mammography

    PubMed Central

    Molloi, Sabee; Xu, Tong; Ducote, Justin; Iribarren, Carlos

    2008-01-01

    Breast arterial calcification is commonly detected on some mammograms. Previous studies indicate that breast arterial calcification is evidence of general atherosclerotic vascular disease and it may be a useful marker of coronary artery disease. It can potentially be a useful tool for assessment of coronary artery disease in women since mammography is widely used as a screening tool for early detection of breast cancer. However, there are currently no available techniques for quantification of calcium mass using mammography. The purpose of this study was to determine whether it is possible to quantify breast arterial calcium mass using standard digital mammography. An anthropomorphic breast phantom along with a vessel calcification phantom was imaged using a full field digital mammography system. Densitometry was used to quantify calcium mass. A calcium calibration measurement was performed at each phantom thickness and beam energy. The known (K) and measured (M) calcium mass on 5 and 9 cm thickness phantoms were related by M=0.964K−0.288 mg (r=0.997 and SEE=0.878 mg) and M=1.004K+0.324 mg (r=0.994 and SEE=1.32 mg), respectively. The results indicate that accurate calcium mass measurements can be made without correction for scatter glare as long as careful calcium calibration is made for each breast thickness. The results also indicate that composition variations and differences of approximately 1 cm between calibration phantom and breast thickness introduce only minimal error in calcium measurement. The uncertainty in magnification is expected to cause up to 5% and 15% error in calcium mass for 5 and 9 cm breast thicknesses, respectively. In conclusion, a densitometry technique for quantification of breast arterial calcium mass was validated using standard full field digital mammography. The results demonstrated the feasibility and potential utility of the densitometry technique for accurate quantification of breast arterial calcium mass using standard digital

  15. Quantification of breast arterial calcification using full field digital mammography

    SciTech Connect

    Molloi, Sabee; Xu Tong; Ducote, Justin; Iribarren, Carlos

    2008-04-15

    Breast arterial calcification is commonly detected on some mammograms. Previous studies indicate that breast arterial calcification is evidence of general atherosclerotic vascular disease and it may be a useful marker of coronary artery disease. It can potentially be a useful tool for assessment of coronary artery disease in women since mammography is widely used as a screening tool for early detection of breast cancer. However, there are currently no available techniques for quantification of calcium mass using mammography. The purpose of this study was to determine whether it is possible to quantify breast arterial calcium mass using standard digital mammography. An anthropomorphic breast phantom along with a vessel calcification phantom was imaged using a full field digital mammography system. Densitometry was used to quantify calcium mass. A calcium calibration measurement was performed at each phantom thickness and beam energy. The known (K) and measured (M) calcium mass on 5 and 9 cm thickness phantoms were related by M=0.964K-0.288 mg (r=0.997 and SEE=0.878 mg) and M=1.004K+0.324 mg (r=0.994 and SEE=1.32 mg), respectively. The results indicate that accurate calcium mass measurements can be made without correction for scatter glare as long as careful calcium calibration is made for each breast thickness. The results also indicate that composition variations and differences of approximately 1 cm between calibration phantom and breast thickness introduce only minimal error in calcium measurement. The uncertainty in magnification is expected to cause up to 5% and 15% error in calcium mass for 5 and 9 cm breast thicknesses, respectively. In conclusion, a densitometry technique for quantification of breast arterial calcium mass was validated using standard full field digital mammography. The results demonstrated the feasibility and potential utility of the densitometry technique for accurate quantification of breast arterial calcium mass using standard digital

  16. Feasibility of full-spectrum endoscopy: Korea’s first full-spectrum endoscopy colonoscopic trial

    PubMed Central

    Song, Jeong-Yeop; Cho, Youn Hee; Kim, Mi A; Kim, Jeong-Ae; Lee, Chun Tek; Lee, Moon Sung

    2016-01-01

    AIM: To evaluate the full-spectrum endoscopy (FUSE) colonoscopy system as the first report on the utility thereof in a Korean population. METHODS: We explored the efficacy of the FUSE colonoscopy in a retrospective, single-center feasibility study performed between February 1 and July 20, 2015. A total of 262 subjects (age range: 22-80) underwent the FUSE colonoscopy for colorectal cancer screening, polyp surveillance, or diagnostic evaluation. The cecal intubation success rate, the polyp detection rate (PDR), the adenoma detection rate (ADR), and the diverticulum detection rate (DDR), were calculated. Also, the success rates of therapeutic interventions were evaluated with biopsy confirmation. RESULTS: All patients completed the study and the success rates of cecal and terminal ileal intubation were 100% with the FUSE colonoscope; we found 313 polyps in 142 patients and 173 adenomas in 95. The overall PDR, ADR and DDR were 54.2%, 36.3%, and 25.2%, respectively, and were higher in males, and increased with age. The endoscopists and nurses involved considered that the full-spectrum colonoscope improved navigation and orientation within the colon. No colonoscopy was aborted because of colonoscope malfunction. CONCLUSION: The FUSE colonoscopy yielded a higher PDR, ADR, DDR than did traditional colonoscopy, without therapeutic failure or complications, showing feasible, effective, and safe in this first Korean trial. PMID:26937150

  17. A regularized full reference tissue model for PET neuroreceptor mapping.

    PubMed

    Mandeville, Joseph B; Sander, Christin Y M; Wey, Hsiao-Ying; Hooker, Jacob M; Hansen, Hanne D; Svarer, Claus; Knudsen, Gitte M; Rosen, Bruce R

    2016-06-27

    The full reference tissue model (FRTM) is a PET analysis framework that includes both free and specifically bound compartments within tissues, together with rate constants defining association and dissociation from the specifically bound compartment. The simplified reference tissue model (SRTM) assumes instantaneous exchange between tissue compartments, and this "1-tissue" approximation reduces the number of parameters and enables more robust mapping of non-displaceable binding potentials. Simulations based upon FRTM have shown that SRTM exhibits biases that are spatially dependent, because biases depend upon binding potentials. In this work, we describe a regularized model (rFRTM) that employs a global estimate of the dissociation rate constant from the specifically bound compartment (k4). The model provides an internal calibration for optimizing k4 through the reference-region outflow rate k2', a model parameter that should be a global constant but varies regionally in SRTM. Estimates of k4 by rFRTM are presented for four PET radioligands. We show that SRTM introduces bias in parameter estimates by assuming an infinite value for k4, and that rFRTM ameliorates bias with an appropriate choice of k4. Theoretical considerations and simulations demonstrate that rFRTM reduces bias in non-displaceable binding potentials. A two-parameter reduction of the model (rFRTM2) provides robust mapping at a voxel-wise level. With a structure similar to SRTM, the model is easily implemented and can be applied as a PET reference region analysis that reduces parameter bias without substantially altering parameter variance.

  18. Full surface interferometric testing of grazing incidence mirrors

    NASA Astrophysics Data System (ADS)

    Remo, John L.

    1990-02-01

    This contract demonstrated the proof-of-principle of the Full Surface Interferometric Scanner (FSIS), an instrument which can rapidly and reliably measure both the full surface figure as well as the macroroughness of grazing incidence optics. The FSIS has the potential to fill the need of SDIO to characterize and qualify the necessary off-axis aspherical mirror technology that will be used for weapon pointing, beam control, and beam propagation through several environments and countermeasures. This instrument design is based on the use of normal incidence, sub-aperture interferometry and wavefront shearing interferometry which surmounts many of the problems encountered by other (e.g., long trace profilers) techniques. This new system, the FSIS, for which we have developed a breadboard system which makes novel use of three sequential operations: sub-aperture slope measurement, wavefront integration, and surface profile synthesis. It appears that the FSIS will find application in X ray and UV high resolution lithography, medical imaging, astronomy, physics, microbiology, and industrial (surface) quality control.

  19. Microbubble Swarms in a Full-Scale Water Model Tundish

    NASA Astrophysics Data System (ADS)

    Chang, Sheng; Cao, Xiangkun; Zou, Zongshu; Isac, Mihaiela; Guthrie, Roderick I. L.

    2016-10-01

    Water modeling, using microbubble swarms, was performed in a full-scale, four-strand, delta-shaped tundish, located at the McGill Metals Processing Centre (MMPC). The objective of the study was to investigate the effectiveness of microbubbles in removing inclusions smaller than 50 μm, applying the principles and conditions previously researched using a smaller scale arrangement. Air was injected into a full-scale model of a ladle shroud (the connecting tube through which liquid steel flows into the tundish below). The model ladle shroud was fitted with twelve, laser-drilled orifices, so as to create microbubbles. The bubbles generated using different gas injection protocols were recorded using a high-speed camera, and the bubble images were postprocessed using the commercial software, ImageJ. With this newly designed ladle shroud, bubble sizes could be reduced dramatically, to as small as a 675 µm average diameter. A three-dimensional, CFD model simulation was developed, using parameters obtained from the corresponding water model experiments, in order to predict the behavior of these microbubbles within the tundish and their potential influence on flow patterns and inclusion float-out capability.

  20. Analysis of Radarsat-2 Full Polarimetric Data for Forest Mapping

    NASA Astrophysics Data System (ADS)

    Maghsoudi, Yasser

    Forests are a major natural resource of the Earth and control a wide range of environmental processes. Forests comprise a major part of the planet's plant biodiversity and have an important role in the global hydrological and biochemical cycles. Among the numerous potential applications of remote sensing in forestry, forest mapping plays a vital role for characterization of the forest in terms of species. Particularly, in Canada where forests occupy 45% of the territory, representing more than 400 million hectares of the total Canadian continental area. In this thesis, the potential of polarimetric SAR (PolSAR) Radarsat-2 data for forest mapping is investigated. This thesis has two principle objectives. First is to propose algorithms for analyzing the PolSAR image data for forest mapping. There are a wide range of SAR parameters that can be derived from PolSAR data. In order to make full use of the discriminative power offered by all these parameters, two categories of methods are proposed. The methods are based on the concept of feature selection and classifier ensemble. First, a nonparametric definition of the evaluation function is proposed and hence the methods NFS and CBFS. Second, a fast wrapper algorithm is proposed for the evaluation function in feature selection and hence the methods FWFS and FWCBFS. Finally, to incorporate the neighboring pixels information in classification an extension of the FWCBFS method i.e. CCBFS is proposed. The second objective of this thesis is to provide a comparison between leaf-on (summer) and leaf-off (fall) season images for forest mapping. Two Radarsat-2 images acquired in fine quad-polarized mode were chosen for this study. The images were collected in leaf-on and leaf-off seasons. We also test the hypothesis whether combining the SAR parameters obtained from both images can provide better results than either individual datasets. The rationale for this combination is that every dataset has some parameters which may be

  1. Performance analysis of a full-field and full-range swept-source OCT system

    NASA Astrophysics Data System (ADS)

    Krauter, J.; Boettcher, T.; Körner, K.; Gronle, M.; Osten, W.; Passilly, N.; Froehly, L.; Perrin, S.; Gorecki, C.

    2015-09-01

    In recent years, optical coherence tomography (OCT) became gained importance in medical disciplines like ophthalmology, due to its noninvasive optical imaging technique with micrometer resolution and short measurement time. It enables e. g. the measurement and visualization of the depth structure of the retina. In other medical disciplines like dermatology, histopathological analysis is still the gold standard for skin cancer diagnosis. The EU-funded project VIAMOS (Vertically Integrated Array-type Mirau-based OCT System) proposes a new type of OCT system combined with micro-technologies to provide a hand-held, low-cost and miniaturized OCT system. The concept is a combination of full-field and full-range swept-source OCT (SS-OCT) detection in a multi-channel sensor based on a micro-optical Mirau-interferometer array, which is fabricated by means of wafer fabrication. This paper presents the study of an experimental proof-of-concept OCT system as a one-channel sensor with bulk optics. This sensor is a Linnik-interferometer type with similar optical parameters as the Mirau-interferometer array. A commercial wavelength tunable light source with a center wavelength at 845nm and 50nm spectral bandwidth is used with a camera for parallel OCT A-Scan detection. In addition, the reference microscope objective lens of the Linnik-interferometer is mounted on a piezo-actuated phase-shifter. Phase-shifting interferometry (PSI) techniques are applied for resolving the conjugate complex artifact and consequently contribute to an increase of image quality and depth range. A suppression ratio of the complex conjugate term of 36 dB is shown and a system sensitivity greater than 96 dB could be measured.

  2. Dust Plume Modeling at Fort Bliss: Full Training Scenario

    SciTech Connect

    Chapman, Elaine G.; Rishel, Jeremy P.; Rutz, Frederick C.; Seiple, Timothy E.; Newsom, Rob K.; Allwine, K Jerry

    2006-09-26

    The potential for air quality impacts from heavy mechanized vehicles operating in the training ranges and on the unpaved main supply routes at Fort Bliss is being investigated. The investigation uses the atmospheric modeling system DUSTRAN to simulate fugitive dust emission and dispersion from typical activities occurring on the installation. This report conveys the results of DUSTRAN simulations conducted using a “Full Training” scenario developed by Fort Bliss personnel. he Full Training scenario includes simultaneous off-road activities of two full Heavy Brigade Combat Teams (HCBTs) and one HCBT battalion on three training ranges. Simulations were conducted for the six-day period, April 25-30, 2005, using previously archived meteorological records. Simulation results are presented in the form of 24-hour average PM10 plots and peak 1-hour PM10 concentration plots, where the concentrations represent contributions resulting from the specified military vehicular activities, not total ambient PM10 concentrations. Results indicate that the highest PM10 contribution concentrations occurred on April 30 when winds were light and variable. Under such conditions, lofted particulates generated by vehicular movement stay in the area of generation and are not readily dispersed. The effect of training duration was investigated by comparing simulations with vehicular activity extending over a ten hour period (0700 to 1700 MST) with simulations where vehicular activity was compressed into a one hour period (0700 to 0800 MST). Compressing all vehicular activity into one hour led to higher peak one-hour and 24-hour average concentration contributions, often substantially higher.

  3. Simulations of The Dalles Dam Proposed Full Length Spillwall

    SciTech Connect

    Rakowski, Cynthia L.; Perkins, William A.; Richmond, Marshall C.; Serkowski, John A.

    2008-02-25

    This report presents results of a computational fluid dynamics (CFD) modeling study to evaluatethe impacts of a full-length spillwall at The Dalles Dam. The full-length spillwall is being designed and evaluated as a structural means to improve tailrace egress and thus survival of juvenile fish passing through the spillway. During the course of this study, a full-length spillwall at Bays 6/7 and 8/9 were considered. The U.S. Army Corps of Engineers (USACE) has proposed extending the spillwall constructed in the stilling basin between spillway Bays 6 and 7 about 590 ft farther downstream. It is believed that the extension of the spillwall will improve egress conditions for downstream juvenile salmonids by moving them more rapidly into the thalweg of the river hence reducing their exposure to predators. A numerical model was created, validated, and applied the The Dalles Dam tailrace. The models were designed to assess impacts to flow, tailrace egress, navigation, and adult salmon passage of a proposed spill wall extension. The more extensive model validation undertaken in this study greatly improved our confidence in the numerical model to represent the flow conditions in The Dalles tailrace. This study used these validated CFD models to simulate the potential impacts of a spillwall extension for The Dalles Dam tailrace for two locations. We determined the following: (1)The construction of an extended wall (between Bays 6/7) will not adversely impact entering or exiting the navigation lock. Impact should be less if a wall were constructed between Bays 8/9. (2)The construction of a wall between Bays 6/7 will increase the water surface elevation between the wall and the Washington shore. Although the increased water surface elevation would be beneficial to adult upstream migrants in that it decreases velocities on the approach to the adult ladder, the increased flow depth would enhance dissolved gas production, impacting potential operations of the project because of

  4. Design of a full scale model fuel assembly for full power production reactor flow excursion experiments

    SciTech Connect

    Nash, C.A.; Blake, J.E.; Rush, G.C.

    1990-12-31

    A novel full scale production reactor fuel assembly model was designed and built to study thermal-hydraulic effects of postulated Savannah River Site (SRS) nuclear reactor accidents. The electrically heated model was constructed to simulate the unique annular concentric tube geometry of fuel assemblies in SRS nuclear production reactors. Several major design challenges were overcome in order to produce the prototypic geometry and thermal-hydraulic conditions. The two concentric heater tubes (total power over 6 MW and maximum heat flux of 3.5 MW/m{sup 2}) (1.1E+6 BTU/(ft{sup 2}hr)) were designed to closely simulate the thermal characteristics of SRS uranium-aluminum nuclear fuel. The paper discusses the design of the model fuel assembly, which met requirements of maintaining prototypic geometric and hydraulic characteristics, and approximate thermal similarity. The model had a cosine axial power profile and the electrical resistance was compatible with the existing power supply. The model fuel assembly was equipped with a set of instruments useful for code analysis, and durable enough to survive a number of LOCA transients. These instruments were sufficiently responsive to record the response of the fuel assembly to the imposed transient.

  5. Design of a full scale model fuel assembly for full power production reactor flow excursion experiments

    SciTech Connect

    Nash, C.A. ); Blake, J.E.; Rush, G.C. )

    1990-01-01

    A novel full scale production reactor fuel assembly model was designed and built to study thermal-hydraulic effects of postulated Savannah River Site (SRS) nuclear reactor accidents. The electrically heated model was constructed to simulate the unique annular concentric tube geometry of fuel assemblies in SRS nuclear production reactors. Several major design challenges were overcome in order to produce the prototypic geometry and thermal-hydraulic conditions. The two concentric heater tubes (total power over 6 MW and maximum heat flux of 3.5 MW/m{sup 2}) (1.1E+6 BTU/(ft{sup 2}hr)) were designed to closely simulate the thermal characteristics of SRS uranium-aluminum nuclear fuel. The paper discusses the design of the model fuel assembly, which met requirements of maintaining prototypic geometric and hydraulic characteristics, and approximate thermal similarity. The model had a cosine axial power profile and the electrical resistance was compatible with the existing power supply. The model fuel assembly was equipped with a set of instruments useful for code analysis, and durable enough to survive a number of LOCA transients. These instruments were sufficiently responsive to record the response of the fuel assembly to the imposed transient.

  6. Supporting Teachers' Journeys towards Full Inclusion of Students on the Autism Spectrum in New Zealand

    ERIC Educational Resources Information Center

    Goodall, Emma

    2014-01-01

    Research indicates that some teachers still have a long way to go in regards to the full acceptance of students on the autism spectrum as learners with potential (Goodall, 2013). The gap between theoretical knowledge and actual understanding of individual potential of students with autism is difficult for many teachers. A lack of understanding can…

  7. Plasmas: Diversity, pervasiveness and potential

    SciTech Connect

    Eastman, Timothy E.

    1998-01-01

    When considered inclusively, plasma science and technology encompass immense diversity, pervasiveness and potential: diversity through numerous topical areas (see list of nearly 200 in Table II); pervasiveness with examples covering the full range of energy, time and spatial scale; and potential through innumerable current and future applications.

  8. 42 CFR 455.16 - Resolution of full investigation.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 42 Public Health 4 2010-10-01 2010-10-01 false Resolution of full investigation. 455.16 Section... Investigation Program § 455.16 Resolution of full investigation. A full investigation must continue until— (a... State plan....

  9. Topographic Change Detection Using Full-Waveform Imaging Lidar

    NASA Technical Reports Server (NTRS)

    Blair, Bryan; Hofton, Michele A.; Smith, David E. (Technical Monitor)

    2001-01-01

    The capability of wide-footprint (i.e. 10m or greater), full-waveform laser altimeters to penetrate beneath dense vegetation to directly measure the sub-canopy topography provides us with a unique capability for sensing topographic change in the presence of vegetation. We evaluate the feasibility of using a geolocated laser altimeter return waveform instead of individual elevation measurements to measure vertical elevation change within a laser footprint. The method, dubbed the return pulse correlation method, maximizes the shape similarity of nea-coincident, vertically- geolocated laser return waveforms from two observation epochs as they are vertically-shifted relative to each other. First, we evaluate the inherent accuracy of the pulse correlation method using models and simulations under "bare-Earth" conditions. We then analyze the effects of vegetation and vegetation growth on the change detection capability. The use of this method, combined with order of magnitude improvements to laser altimeter swath widths (from 1 km to 10 km) and the potential for a future spaceborne imaging lidar, may provide subcentimeter level relative change detection beneath vegetation to complement IFSAR's ability to make similar measurements in low or vegetation-free conditions.

  10. Full fuel-cycle comparison of forklift propulsion systems.

    SciTech Connect

    Gaines, L. L.; Elgowainy, A.; Wang, M. Q.; Energy Systems

    2008-11-05

    Hydrogen has received considerable attention as an alternative to fossil fuels. The U.S. Department of Energy (DOE) investigates the technical and economic feasibility of promising new technologies, such as hydrogen fuel cells. A recent report for DOE identified three near-term markets for fuel cells: (1) Emergency power for state and local emergency response agencies, (2) Forklifts in warehousing and distribution centers, and (3) Airport ground support equipment markets. This report examines forklift propulsion systems and addresses the potential energy and environmental implications of substituting fuel-cell propulsion for existing technologies based on batteries and fossil fuels. Industry data and the Argonne Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation (GREET) model are used to estimate full fuel-cycle emissions and use of primary energy sources, back to the primary feedstocks for fuel production. Also considered are other environmental concerns at work locations. The benefits derived from using fuel-cell propulsion are determined by the sources of electricity and hydrogen. In particular, fuel-cell forklifts using hydrogen made from the reforming of natural gas had lower impacts than those using hydrogen from electrolysis.

  11. 3D full tensor gradient method improves subsalt interpretation

    SciTech Connect

    Coburn, G.W.

    1998-09-14

    Imagine you`re working the deepwater Gulf of Mexico, looking for potential subsalt prospects to guide your company`s bidding in an upcoming lease sale. There are no speculative 3D surveys in the area, just 2D seismic and a few well logs. So you obtain some regional 2D lines across a number of promising salt features and begin your initial structural interpretation. The top of salt is pretty easy to pick. But, not surprisingly, the base is fuzzy in many areas. Large shadow zones wipe out the image, making it difficult to tell how thick the salt may be and whether sediments continue beneath the salt or truncate at the edges. With the limited data you have available, you could pick the base of salt in several different places, all of them reasonable. How do you decide? One option is an expensive reprocessing job. But it would be nice to have another choice--a way to independently test your salt interpretation against high-quality data not derived from seismic. Three-dimensional full tensor gradient (FTG) data can provide such an alternative. This article focuses on an actual test study done on a regional 2D seismic line across the Green Canyon area of the Gulf of Mexico. The purpose of the study was to determine how well 3D FTG data could identify the base of salt, where standard seismic interpretation was ambiguous.

  12. Noise filtering of full-gravity gradient tensor data

    NASA Astrophysics Data System (ADS)

    Yuan, Yuan; Huang, Da-Nian; Yu, Qing-Lu; Geng, Mei-Xia

    2013-06-01

    In oil and mineral exploration, gravity gradient tensor data include higher-frequency signals than gravity data, which can be used to delineate small-scale anomalies. However, full-tensor gradiometry (FTG) data are contaminated by high-frequency random noise. The separation of noise from high-frequency signals is one of the most challenging tasks in processing of gravity gradient tensor data. We first derive the Cartesian equations of gravity gradient tensors under the constraint of the Laplace equation and the expression for the gravitational potential, and then we use the Cartesian equations to fit the measured gradient tensor data by using optimal linear inversion and remove the noise from the measured data. Based on model tests, we confirm that not only this method removes the high-frequency random noise but also enhances the weak anomaly signals masked by the noise. Compared with traditional low-pass filtering methods, this method avoids removing noise by sacrificing resolution. Finally, we apply our method to real gravity gradient tensor data acquired by Bell Geospace for the Vinton Dome at the Texas-Louisiana border.

  13. Intrinsic coincident full-Stokes polarimeter using stacked organic photovoltaics.

    PubMed

    Yang, Ruonan; Sen, Pratik; O'Connor, B T; Kudenov, M W

    2017-02-20

    An intrinsic coincident full-Stokes polarimeter is demonstrated by using strain-aligned polymer-based organic photovoltaics (OPVs) that can preferentially absorb certain polarized states of incident light. The photovoltaic-based polarimeter is capable of measuring four Stokes parameters by cascading four semitransparent OPVs in series along the same optical axis. This in-line polarimeter concept potentially ensures high temporal and spatial resolution with higher radiometric efficiency as compared to the existing polarimeter architecture. Two wave plates were incorporated into the system to modulate the S3 Stokes parameter so as to reduce the condition number of the measurement matrix and maximize the measured signal-to-noise ratio. Radiometric calibration was carried out to determine the measurement matrix. The polarimeter presented in this paper demonstrated an average RMS error of 0.84% for reconstructed Stokes vectors after normalized to S0. A theoretical analysis of the minimum condition number of the four-cell OPV design showed that for individually optimized OPV cells, a condition number of 2.4 is possible.

  14. Student's music exposure: Full-day personal dose measurements.

    PubMed

    Washnik, Nilesh Jeevandas; Phillips, Susan L; Teglas, Sandra

    2016-01-01

    Previous studies have shown that collegiate level music students are exposed to potentially hazardous sound levels. Compared to professional musicians, collegiate level music students typically do not perform as frequently, but they are exposed to intense sounds during practice and rehearsal sessions. The purpose of the study was to determine the full-day exposure dose including individual practice and ensemble rehearsals for collegiate student musicians. Sixty-seven college students of classical music were recruited representing 17 primary instruments. Of these students, 57 completed 2 days of noise dose measurements using Cirrus doseBadge programed according to the National Institute for Occupational Safety and Health criterion. Sound exposure was measured for 2 days from morning to evening, ranging from 7 to 9 h. Twenty-eight out of 57 (49%) student musicians exceeded a 100% daily noise dose on at least 1 day of the two measurement days. Eleven student musicians (19%) exceeded 100% daily noise dose on both days. Fourteen students exceeded 100% dose during large ensemble rehearsals and eight students exceeded 100% dose during individual practice sessions. Approximately, half of the student musicians exceeded 100% noise dose on a typical college schedule. This finding indicates that a large proportion of collegiate student musicians are at risk of developing noise-induced hearing loss due to hazardous sound levels. Considering the current finding, there is a need to conduct hearing conservation programs in all music schools, and to educate student musicians about the use and importance of hearing protection devices for their hearing.

  15. Improved Full Configuration Interaction Monte Carlo for the Hubbard Model

    NASA Astrophysics Data System (ADS)

    Changlani, Hitesh; Holmes, Adam; Petruzielo, Frank; Chan, Garnet; Henley, C. L.; Umrigar, C. J.

    2012-02-01

    We consider the recently proposed full configuration interaction quantum Monte Carlo (FCI-QMC) method and its ``initiator'' extension, both of which promise to ameliorate the sign problem by utilizing the cancellation of positive and negative walkers in the Hilbert space of Slater determinants. While the method has been primarily used for quantum chemistry by A.Alavi and his co-workers [1,2], its application to lattice models in solid state physics has not been tested. We propose an improvement in the form of choosing a basis to make the wavefunction more localized in Fock space, which potentially also reduces the sign problem. We perform calculations on the 4x4 and 8x8 Hubbard models in real and momentum space and in a basis motivated by the reduced density matrix of a 2x2 real space patch obtained from the exact diagonalization of a larger system in which it is embedded. We discuss our results for a range of fillings and U/t and compare them with previous Auxiliary Field QMC and Fixed Node Green's Function Monte Carlo calculations. [4pt] [1] George Booth, Alex Thom, Ali Alavi, J Chem Phys, 131, 050106,(2009)[0pt] [2] D Cleland, GH Booth, Ali Alavi, J Chem Phys 132, 041103, (2010)

  16. Commentary: Coming Full Circle--Psychoanalysis, Psychodynamics, and Forensic Psychiatry.

    PubMed

    Hegarty, Angela M

    2015-12-01

    Drs. Simopoulos and Cohen argue that knowledge of one's unconscious processes improves the forensic psychiatrist's capacity to manage complex forensic situations and to generate forensic formulations and opinions that are demonstrably more valid and reliable, much like competence in cultural assessment and formulation. In practice, the challenges posed by the application of these principles in forensic settings are far outweighed by the potential benefit. Forensic practice is informed by many specialties. Forensic psychiatrists do not have to complete full training in these disciplines to make use of the knowledge and perspectives they offer. The same may not be true of psychodynamic assessment and formulation. Although much can be learned from supervision, case seminars, conferences, and reading, such knowledge does little to foster awareness of one's unconscious processes that by definition operate outside awareness and thus contribute to the vitiating effect of bias. To date, the only method whereby psychiatrists can effectively come to appreciate their own unconscious processes in action is arguably through their own analysis conducted in the course of training in analysis or psychodynamic psychotherapy.

  17. Untangling galaxy components: full spectral bulge-disc decomposition

    NASA Astrophysics Data System (ADS)

    Tabor, Martha; Merrifield, Michael; Aragón-Salamanca, Alfonso; Cappellari, Michele; Bamford, Steven P.; Johnston, Evelyn

    2017-04-01

    To ascertain whether photometric decompositions of galaxies into bulges and discs are astrophysically meaningful, we have developed a new technique to decompose spectral data cubes into separate bulge and disc components, subject only to the constraint that they reproduce the conventional photometric decomposition. These decompositions allow us to study the kinematic and stellar population properties of the individual components and how they vary with position, in order to assess their plausibility as discrete elements, and to start to reconstruct their distinct formation histories. An initial application of this method to Calar Alto Integral Field Area integral field unit observations of three isolated S0 galaxies confirms that in regions where both bulge and disc contribute significantly to the flux, they can be physically and robustly decomposed into a rotating dispersion-dominated bulge component and a rotating low-dispersion disc component. Analysis of the resulting stellar populations shows that the bulges of these galaxies have a range of ages relative to their discs, indicating that a variety of processes are necessary to describe their evolution. This simple test case indicates the broad potential for extracting from spectral data cubes the full spectral data of a wide variety of individual galaxy components, and for using such decompositions to understand the interplay between these various structures, and hence how such systems formed.

  18. Relativistic frozen core potential scheme with relaxation of core electrons

    NASA Astrophysics Data System (ADS)

    Nakajima, Yuya; Seino, Junji; Hayami, Masao; Nakai, Hiromi

    2016-10-01

    This letter proposes a relaxation scheme for core electrons based on the frozen core potential method at the infinite-order Douglas-Kroll-Hess level, called FCP-CR. The core electrons are self-consistently relaxed using frozen molecular valence potentials after the valence SCF calculation is performed. The efficiency of FCP-CR is confirmed by calculations of gold clusters. Furthermore, FCP-CR reproduces the results of the all-electron method for the energies of coinage metal dimers and the core ionization energies and core level shifts of vinyl acetate and three tungsten complexes at the Hartree-Fock and/or symmetry-adapted cluster configuration interaction levels.

  19. 48 CFR 34.005-6 - Full production.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Full production. 34.005-6... OF CONTRACTING MAJOR SYSTEM ACQUISITION General 34.005-6 Full production. Contracts for full production of successfully tested major systems selected from the full-scale development phase may be...

  20. 48 CFR 34.005-6 - Full production.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Full production. 34.005-6... OF CONTRACTING MAJOR SYSTEM ACQUISITION General 34.005-6 Full production. Contracts for full production of successfully tested major systems selected from the full-scale development phase may be...

  1. Full-Timing: A Housing Alternative for Older People.

    ERIC Educational Resources Information Center

    Hartwigsen, Gail; Null, Roberta

    Full-timing, living year-round in a recreational vehicle, may be a viable housing alternative for older people. Full-timers can enjoy life in recreational vehicles that are modern, convenient, and well-built. Full-timing can be as expensive or as economical as the individual circumstances are. The economic benefits of full-timing increase when the…

  2. Lossy Wavefield Compression for Full-Waveform Inversion

    NASA Astrophysics Data System (ADS)

    Boehm, C.; Fichtner, A.; de la Puente, J.; Hanzich, M.

    2015-12-01

    We present lossy compression techniques, tailored to the inexact computation of sensitivity kernels, that significantly reduce the memory requirements of adjoint-based minimization schemes. Adjoint methods are a powerful tool to solve tomography problems in full-waveform inversion (FWI). Yet they face the challenge of massive memory requirements caused by the opposite directions of forward and adjoint simulations and the necessity to access both wavefields simultaneously during the computation of the sensitivity kernel. Thus, storage, I/O operations, and memory bandwidth become key topics in FWI. In this talk, we present strategies for the temporal and spatial compression of the forward wavefield. This comprises re-interpolation with coarse time steps and an adaptive polynomial degree of the spectral element shape functions. In addition, we predict the projection errors on a hierarchy of grids and re-quantize the residuals with an adaptive floating-point accuracy to improve the approximation. Furthermore, we use the first arrivals of adjoint waves to identify "shadow zones" that do not contribute to the sensitivity kernel at all. Updating and storing the wavefield within these shadow zones is skipped, which reduces memory requirements and computational costs at the same time. Compared to check-pointing, our approach has only a negligible computational overhead, utilizing the fact that a sufficiently accurate sensitivity kernel does not require a fully resolved forward wavefield. Furthermore, we use adaptive compression thresholds during the FWI iterations to ensure convergence. Numerical experiments on the reservoir scale and for the Western Mediterranean prove the high potential of this approach with an effective compression factor of 500-1000. Furthermore, it is computationally cheap and easy to integrate in both, finite-differences and finite-element wave propagation codes.

  3. FUCHS-towards full circular RNA characterization using RNAseq.

    PubMed

    Metge, Franziska; Czaja-Hasse, Lisa F; Reinhardt, Richard; Dieterich, Chistoph

    2017-01-01

    Circular RNAs (circRNAs) belong to a recently re-discovered species of RNA that emerge during RNA maturation through a process called back-splicing. A downstream 5' splice site is linked to an upstream 3' splice site to form a circular transcript instead of a canonical linear transcript. Recent advances in next-generation sequencing (NGS) have brought circRNAs back into the focus of many scientists. Since then, several studies reported that circRNAs are differentially expressed across tissue types and developmental stages, implying that they are actively regulated and not merely a by-product of splicing. Though functional studies have shown that some circRNAs could act as miRNA-sponges, the function of most circRNAs remains unknown. To expand our understanding of possible roles of circular RNAs, we propose a new pipeline that could fully characterizes candidate circRNA structure from RNAseq data-FUCHS: FUll CHaracterization of circular RNA using RNA-Sequencing. Currently, most computational prediction pipelines use back-spliced reads to identify circular RNAs. FUCHS extends this concept by considering all RNA-seq information from long reads (typically >150 bp) to learn more about the exon coverage, the number of double break point fragments, the different circular isoforms arising from one host-gene, and the alternatively spliced exons within the same circRNA boundaries. This new knowledge will enable the user to carry out differential motif enrichment and miRNA seed analysis to determine potential regulators during circRNA biogenesis. FUCHS is an easy-to-use Python based pipeline that contributes a new aspect to the circRNA research.

  4. Full spectrum of mental disorders linked with childhood residential mobility

    PubMed Central

    Mok, Pearl L.H.; Webb, Roger T.; Appleby, Louis; Pedersen, Carsten Bøcker

    2016-01-01

    Although links between childhood residential mobility and subsequently increased risks of psychopathology have been well documented, associations across the full spectrum of psychiatric disorders are unknown. We conducted a population-based study of all 1,439,363 persons born in Denmark during 1971–1997 to investigate relationships between childhood cross-municipality residential moves from year of birth to age 14 years and the development of a range of psychiatric disorders from mid-adolescence to early middle age. We examined: (1) Any substance misuse disorders; specifically alcohol misuse, and cannabis misuse; (2) Any personality disorders; specifically antisocial, and borderline personality disorders; (3) Schizophrenia and related disorders; specifically schizophrenia, and schizoaffective disorder; (4) Any mood disorders; specifically bipolar disorder, and depressive disorder; (5) Any anxiety and somatoform disorders; specifically obsessive compulsive disorder; (6) Any eating disorders; specifically anorexia nervosa. Childhood residential mobility was associated with elevated risks of developing most psychiatric disorders, even after controlling for potential confounders. The associations generally rose with increasing age at moving and were stronger for multiple moves in a year compared to a single move. Links were particularly strong for antisocial personality disorder, any substance misuse disorder, and cannabis misuse in particular, for which the highest increases in risks were observed if relocation occurred during adolescence. Childhood residential change was not linked to subsequent risk of developing an eating disorder. Frequent residential mobility could be a marker for familial adversities. Mental health services and schools need to be vigilant of the psychosocial needs of children, particularly adolescents, who have recently moved homes. PMID:27074536

  5. Urban Tree Classification Using Full-Waveform Airborne Laser Scanning

    NASA Astrophysics Data System (ADS)

    Koma, Zs.; Koenig, K.; Höfle, B.

    2016-06-01

    Vegetation mapping in urban environments plays an important role in biological research and urban management. Airborne laser scanning provides detailed 3D geodata, which allows to classify single trees into different taxa. Until now, research dealing with tree classification focused on forest environments. This study investigates the object-based classification of urban trees at taxonomic family level, using full-waveform airborne laser scanning data captured in the city centre of Vienna (Austria). The data set is characterised by a variety of taxa, including deciduous trees (beeches, mallows, plane trees and soapberries) and the coniferous pine species. A workflow for tree object classification is presented using geometric and radiometric features. The derived features are related to point density, crown shape and radiometric characteristics. For the derivation of crown features, a prior detection of the crown base is performed. The effects of interfering objects (e.g. fences and cars which are typical in urban areas) on the feature characteristics and the subsequent classification accuracy are investigated. The applicability of the features is evaluated by Random Forest classification and exploratory analysis. The most reliable classification is achieved by using the combination of geometric and radiometric features, resulting in 87.5% overall accuracy. By using radiometric features only, a reliable classification with accuracy of 86.3% can be achieved. The influence of interfering objects on feature characteristics is identified, in particular for the radiometric features. The results indicate the potential of using radiometric features in urban tree classification and show its limitations due to anthropogenic influences at the same time.

  6. FUCHS—towards full circular RNA characterization using RNAseq

    PubMed Central

    Czaja-Hasse, Lisa F.; Reinhardt, Richard

    2017-01-01

    Circular RNAs (circRNAs) belong to a recently re-discovered species of RNA that emerge during RNA maturation through a process called back-splicing. A downstream 5′ splice site is linked to an upstream 3′ splice site to form a circular transcript instead of a canonical linear transcript. Recent advances in next-generation sequencing (NGS) have brought circRNAs back into the focus of many scientists. Since then, several studies reported that circRNAs are differentially expressed across tissue types and developmental stages, implying that they are actively regulated and not merely a by-product of splicing. Though functional studies have shown that some circRNAs could act as miRNA-sponges, the function of most circRNAs remains unknown. To expand our understanding of possible roles of circular RNAs, we propose a new pipeline that could fully characterizes candidate circRNA structure from RNAseq data—FUCHS: FUll CHaracterization of circular RNA using RNA-Sequencing. Currently, most computational prediction pipelines use back-spliced reads to identify circular RNAs. FUCHS extends this concept by considering all RNA-seq information from long reads (typically >150 bp) to learn more about the exon coverage, the number of double break point fragments, the different circular isoforms arising from one host-gene, and the alternatively spliced exons within the same circRNA boundaries. This new knowledge will enable the user to carry out differential motif enrichment and miRNA seed analysis to determine potential regulators during circRNA biogenesis. FUCHS is an easy-to-use Python based pipeline that contributes a new aspect to the circRNA research. PMID:28265491

  7. Public Education and Outreach Through Full-Dome Video Technology

    NASA Astrophysics Data System (ADS)

    Pollock, John

    2009-03-01

    My long-term goal is to enhance public understanding of complex systems that can be best demonstrated through richly detailed computer graphic animation displayed with full-dome video technology. My current focus is on health science advances that focus on regenerative medicine, which helps the body heal itself. Such topics facilitate science learning and health literacy. My team develops multi-media presentations that bring the scientific and medical advances to the public through immersive high-definition video animation. Implicit in treating the topics of regenerative medicine will be the need to address stem cell biology. The topics are clarified and presented from a platform of facts and balanced ethical consideration. The production process includes communicating scientific information about the excitement and importance of stem cell research. Principles of function are emphasized over specific facts or terminology by focusing on a limited, but fundamental set of concepts. To achieve this, visually rich, biologically accurate 3D computer graphic environments are created to illustrate the cells, tissues and organs of interest. A suite of films are produced, and evaluated in pre- post-surveys assessing attitudes, knowledge and learning. Each film uses engaging interactive demonstrations to illustrate biological functions, the things that go wrong due to disease and disability, and the remedy provided by regenerative medicine. While the images are rich and detailed, the language is accessible and appropriate to the audience. The digital, high-definition video is also re-edited for presentation in other ``flat screen'' formats, increasing our distribution potential. Show content is also presented in an interactive web space (www.sepa.duq.edu) with complementing teacher resource guides and student workbooks and companion video games.

  8. Student's music exposure: Full-day personal dose measurements

    PubMed Central

    Washnik, Nilesh Jeevandas; Phillips, Susan L.; Teglas, Sandra

    2016-01-01

    Previous studies have shown that collegiate level music students are exposed to potentially hazardous sound levels. Compared to professional musicians, collegiate level music students typically do not perform as frequently, but they are exposed to intense sounds during practice and rehearsal sessions. The purpose of the study was to determine the full-day exposure dose including individual practice and ensemble rehearsals for collegiate student musicians. Sixty-seven college students of classical music were recruited representing 17 primary instruments. Of these students, 57 completed 2 days of noise dose measurements using Cirrus doseBadge programed according to the National Institute for Occupational Safety and Health criterion. Sound exposure was measured for 2 days from morning to evening, ranging from 7 to 9 h. Twenty-eight out of 57 (49%) student musicians exceeded a 100% daily noise dose on at least 1 day of the two measurement days. Eleven student musicians (19%) exceeded 100% daily noise dose on both days. Fourteen students exceeded 100% dose during large ensemble rehearsals and eight students exceeded 100% dose during individual practice sessions. Approximately, half of the student musicians exceeded 100% noise dose on a typical college schedule. This finding indicates that a large proportion of collegiate student musicians are at risk of developing noise-induced hearing loss due to hazardous sound levels. Considering the current finding, there is a need to conduct hearing conservation programs in all music schools, and to educate student musicians about the use and importance of hearing protection devices for their hearing. PMID:26960787

  9. Ab initio interaction potentials and scattering lengths for ultracold mixtures of metastable helium and alkali-metal atoms

    NASA Astrophysics Data System (ADS)

    Kedziera, Dariusz; Mentel, Łukasz; Żuchowski, Piotr S.; Knoop, Steven

    2015-06-01

    We have obtained accurate ab initio +4Σ quartet potentials for the diatomic metastable triplet helium+alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples corrections CCSD(T) calculations and accurate calculations of the long-range C6 coefficients. These potentials provide accurate ab initio quartet scattering lengths, which for these many-electron systems is possible, because of the small reduced masses and shallow potentials that result in a small amount of bound states. Our results are relevant for ultracold metastable triplet helium+alkali-metal mixture experiments.

  10. Constellations and Inflow of Galactic Wind -- IBEX Full Sky Map

    NASA Video Gallery

    Animation, zooming out from Scorpio to a full sky view of the stars. It blends over to a color-coded full sky neutral atom map, as obtained with IBEX at energies where the interstellar wind is the ...

  11. Scatter correction for full-fan volumetric CT using a stationary beam blocker in a single full scan

    PubMed Central

    Niu, Tianye; Zhu, Lei

    2011-01-01

    Purpose: Applications of volumetric CT (VCT) are hampered by shading and streaking artifacts in the reconstructed images. These artifacts are mainly due to strong x-ray scatter signals accompanied with the large illumination area within one projection, which lead to CT number inaccuracy, image contrast loss and spatial nonuniformity. Although different scatter correction algorithms have been proposed in literature, a standard solution still remains unclear. Measurement-based methods use a beam blocker to acquire scatter samples. These techniques have unrivaled advantages over other existing algorithms in that they are simple and efficient, and achieve high scatter estimation accuracy without prior knowledge of the imaged object. Nevertheless, primary signal loss is inevitable in the scatter measurement, and multiple scans or moving the beam blocker during data acquisition are typically employed to compensate for the missing primary data. In this paper, we propose a new measurement-based scatter correction algorithm without primary compensation for full-fan VCT. An accurate reconstruction is obtained with one single-scan and a stationary x-ray beam blocker, two seemingly incompatible features which enable simple and efficient scatter correction without increase of scan time or patient dose. Methods: Based on the CT reconstruction theory, we distribute the blocked data over the projection area where primary signals are considered approximately redundant in a full scan, such that the CT image quality is not degraded even with primary loss. Scatter is then accurately estimated by interpolation and scatter-corrected CT images are obtained using an FDK-based reconstruction algorithm. Results: The proposed method is evaluated using two phantom studies on a tabletop CBCT system. On the Catphan©600 phantom, our approach reduces the reconstruction error from 207 Hounsfield unit (HU) to 9 HU in the selected region of interest, and improves the image contrast by a factor of 2

  12. Full information acquisition in scanning probe microscopy and spectroscopy

    DOEpatents

    Jesse, Stephen; Belianinov, Alex; Kalinin, Sergei V.; Somnath, Suhas

    2017-04-04

    Apparatus and methods are described for scanning probe microscopy and spectroscopy based on acquisition of full probe response. The full probe response contains valuable information about the probe-sample interaction that is lost in traditional scanning probe microscopy and spectroscopy methods. The full probe response is analyzed post data acquisition using fast Fourier transform and adaptive filtering, as well as multivariate analysis. The full response data is further compressed to retain only statistically significant components before being permanently stored.

  13. 48 CFR 1334.005-6 - Full production.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 48 Federal Acquisition Regulations System 5 2011-10-01 2011-10-01 false Full production. 1334.005... CATEGORIES OF CONTRACTING MAJOR SYSTEM ACQUISITION General 1334.005-6 Full production. The designee... contract for full production of a successfully tested major system is set forth in CAM 1301.70....

  14. 48 CFR 1334.005-6 - Full production.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 48 Federal Acquisition Regulations System 5 2010-10-01 2010-10-01 false Full production. 1334.005... CATEGORIES OF CONTRACTING MAJOR SYSTEM ACQUISITION General 1334.005-6 Full production. The designee... contract for full production of a successfully tested major system is set forth in CAM 1301.70....

  15. Funding Full-Time Study through Part-Time Work

    ERIC Educational Resources Information Center

    Richardson, Mark; Evans, Carl; Gbadamosi, Gbolahan

    2009-01-01

    Full-time students engaged in part-time studies have been a subject of increasing academic attention. This study extends work in this area by examining: the extent to which full-time undergraduate students undertake part-time employment, the reasons for working whilst studying full-time and the extent to which students relate their part-time…

  16. 34 CFR 300.109 - Full educational opportunity goal (FEOG).

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 34 Education 2 2011-07-01 2010-07-01 true Full educational opportunity goal (FEOG). 300.109... EDUCATION OF CHILDREN WITH DISABILITIES State Eligibility Other Fape Requirements § 300.109 Full educational... has established a goal of providing full educational opportunity to all children with...

  17. 48 CFR 1952.102-2 - Incorporation in full text.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 48 Federal Acquisition Regulations System 6 2012-10-01 2012-10-01 false Incorporation in full text... Clauses 1952.102-2 Incorporation in full text. All IAAR provisions and clauses shall be incorporated in solicitations and/or contracts in full text....

  18. 48 CFR 2852.102-270 - Incorporation in full text.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 48 Federal Acquisition Regulations System 6 2013-10-01 2013-10-01 false Incorporation in full text... 2852.102-270 Incorporation in full text. JAR provisions or clauses shall be incorporated in solicitations and contracts in full text....

  19. 48 CFR 1952.102-2 - Incorporation in full text.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 48 Federal Acquisition Regulations System 6 2013-10-01 2013-10-01 false Incorporation in full text... Clauses 1952.102-2 Incorporation in full text. All IAAR provisions and clauses shall be incorporated in solicitations and/or contracts in full text....

  20. 48 CFR 1952.102-2 - Incorporation in full text.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 48 Federal Acquisition Regulations System 6 2014-10-01 2014-10-01 false Incorporation in full text... Clauses 1952.102-2 Incorporation in full text. All IAAR provisions and clauses shall be incorporated in solicitations and/or contracts in full text....

  1. 48 CFR 2852.102-270 - Incorporation in full text.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 48 Federal Acquisition Regulations System 6 2011-10-01 2011-10-01 false Incorporation in full text... 2852.102-270 Incorporation in full text. JAR provisions or clauses shall be incorporated in solicitations and contracts in full text....

  2. 48 CFR 1952.102-2 - Incorporation in full text.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 48 Federal Acquisition Regulations System 6 2011-10-01 2011-10-01 false Incorporation in full text... Clauses 1952.102-2 Incorporation in full text. All IAAR provisions and clauses shall be incorporated in solicitations and/or contracts in full text....

  3. 48 CFR 2852.102-270 - Incorporation in full text.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 48 Federal Acquisition Regulations System 6 2014-10-01 2014-10-01 false Incorporation in full text... 2852.102-270 Incorporation in full text. JAR provisions or clauses shall be incorporated in solicitations and contracts in full text....

  4. 48 CFR 2852.102-270 - Incorporation in full text.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 48 Federal Acquisition Regulations System 6 2012-10-01 2012-10-01 false Incorporation in full text... 2852.102-270 Incorporation in full text. JAR provisions or clauses shall be incorporated in solicitations and contracts in full text....

  5. Parent Survey: The Metcalf Full-Day Kindergarten.

    ERIC Educational Resources Information Center

    Dean, Robert

    1988-01-01

    Reports on a parent survey evaluating the full-day kindergarten program at the Metcalf Laboratory School in Normal, Illinois. Finds that parents preferred the full-day program over the previous half-day program, and that they thought their children enjoyed the full-day program. (MM)

  6. 48 CFR 1952.102-2 - Incorporation in full text.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 48 Federal Acquisition Regulations System 6 2010-10-01 2010-10-01 true Incorporation in full text... Clauses 1952.102-2 Incorporation in full text. All IAAR provisions and clauses shall be incorporated in solicitations and/or contracts in full text....

  7. 48 CFR 2852.102-270 - Incorporation in full text.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 48 Federal Acquisition Regulations System 6 2010-10-01 2010-10-01 true Incorporation in full text... 2852.102-270 Incorporation in full text. JAR provisions or clauses shall be incorporated in solicitations and contracts in full text....

  8. 7 CFR 1738.31 - Full faith and credit.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 11 2011-01-01 2011-01-01 false Full faith and credit. 1738.31 Section 1738.31... AGRICULTURE RURAL BROADBAND ACCESS LOANS AND LOAN GUARANTEES Types of Loans § 1738.31 Full faith and credit. Loan guarantees made under this part are supported by the full faith and credit of the United States....

  9. 7 CFR 1779.3 - Full faith and credit.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 12 2011-01-01 2011-01-01 false Full faith and credit. 1779.3 Section 1779.3... AGRICULTURE (CONTINUED) WATER AND WASTE DISPOSAL PROGRAMS GUARANTEED LOANS § 1779.3 Full faith and credit. The Loan Note Guarantee constitutes an obligation supported by the full faith and credit of the...

  10. 7 CFR 1779.3 - Full faith and credit.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 12 2014-01-01 2013-01-01 true Full faith and credit. 1779.3 Section 1779.3... AGRICULTURE (CONTINUED) WATER AND WASTE DISPOSAL PROGRAMS GUARANTEED LOANS § 1779.3 Full faith and credit. The Loan Note Guarantee constitutes an obligation supported by the full faith and credit of the...

  11. 7 CFR 1779.3 - Full faith and credit.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 12 2012-01-01 2012-01-01 false Full faith and credit. 1779.3 Section 1779.3... AGRICULTURE (CONTINUED) WATER AND WASTE DISPOSAL PROGRAMS GUARANTEED LOANS § 1779.3 Full faith and credit. The Loan Note Guarantee constitutes an obligation supported by the full faith and credit of the...

  12. 7 CFR 1779.3 - Full faith and credit.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 12 2010-01-01 2010-01-01 false Full faith and credit. 1779.3 Section 1779.3... AGRICULTURE (CONTINUED) WATER AND WASTE DISPOSAL PROGRAMS GUARANTEED LOANS § 1779.3 Full faith and credit. The Loan Note Guarantee constitutes an obligation supported by the full faith and credit of the...

  13. 7 CFR 763.3 - Full faith and credit.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 7 2012-01-01 2012-01-01 false Full faith and credit. 763.3 Section 763.3 Agriculture... SPECIAL PROGRAMS LAND CONTRACT GUARANTEE PROGRAM (Eff. 1-3-12) § 763.3 Full faith and credit. (a) The land contract guarantee constitutes an obligation supported by the full faith and credit of the United...

  14. 7 CFR 1980.308 - Full faith and credit.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 14 2010-01-01 2009-01-01 true Full faith and credit. 1980.308 Section 1980.308...) PROGRAM REGULATIONS (CONTINUED) GENERAL Rural Housing Loans § 1980.308 Full faith and credit. The loan note guarantee constitutes an obligation supported by the full faith and credit of the United...

  15. 48 CFR 6101.28 - Full Board consideration [Rule 28].

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ...) Effect of motion. A pending request for full Board consideration, whether initiated by a party or by the... 48 Federal Acquisition Regulations System 7 2010-10-01 2010-10-01 false Full Board consideration..., GENERAL SERVICES ADMINISTRATION CONTRACT DISPUTE CASES 6101.28 Full Board consideration . (a) Requests...

  16. Biological treatment of habitation waste streams using full scale MABRs

    NASA Astrophysics Data System (ADS)

    Jackson, William; Barta, Daniel J.; Morse, Audra; Christenson, Dylan; Sevanthi, Ritesh

    Recycling waste water is a critical step to support sustainable long term habitation in space. Water is one of the largest contributors to life support requirements. In closed loop life support systems, membrane aerated biological reactors (MABRs) can reduce the dissolved organic carbon (DOC) and ammonia (NH3) concentration as well as decrease the pH, leading to a more stable solution with less potential to support biological growth or promote carryover of unionized ammonia as well as producing a higher quality brine. Over the last three years we have operated 3 full size MABRs ( 120L) treating a habitation type waste stream composed of urine, hygiene, and laundry water. The reactors varied in the specific surface area (260, 200, and 150 m2/m3) available for biofilm growth and gas transfer. The liquid side system was continually monitored for pH, TDS, and DO, and the influent and effluent monitored daily for DOC, TN, NOx, and NH4. The gas side system was continuously monitored for O2, CO2, and N2O in the effluent gas as well as pressure and flow rates. These systems have all demonstrated greater than 90% DOC reductions and ammonium conversion rates of 50-70% over a range of loading rates with effluent pH from 5-7.5. We have evaluated. In addition, to evaluating the impact of loading rates (10-70 l/d) we have also evaluated the impact of forced hibernation, the use of pure O2 on performance, the impact of pressurize operation to prevent de-gassing of N2 and to promote higher O2 transfer and a discontinuous feeding cycle to allow integration with desalination. Our analysis includes quantification of consumables (power and O2), waste products such as CO2 and N2O as well as solids production. Our results support the use of biological reactors to treat habitation waste streams as an alternative to the use of pretreatment and desalination alone.

  17. Full annual cycle climate change vulnerability assessment for migratory birds

    USGS Publications Warehouse

    Culp, Leah A.; Cohen, Emily B.; Scarpignato, Amy L.; Thogmartin, Wayne E.; Marra, Peter P.

    2017-01-01

    Climate change is a serious challenge faced by all plant and animal species. Climate change vulnerability assessments (CCVAs) are one method to assess risk and are increasingly used as a tool to inform management plans. Migratory animals move across regions and continents during their annual cycles where they are exposed to diverse climatic conditions. Climate change during any period and in any region of the annual cycle could influence survival, reproduction, or the cues used to optimize timing of migration. Therefore, CCVAs for migratory animals best estimate risk when they include climate exposure during the entire annual cycle. We developed a CCVA incorporating the full annual cycle and applied this method to 46 species of migratory birds breeding in the Upper Midwest and Great Lakes (UMGL) region of the United States. Our methodology included background risk, climate change exposure × climate sensitivity, adaptive capacity to climate change, and indirect effects of climate change. We compiled information about migratory connectivity between breeding and stationary non-breeding areas using literature searches and U.S. Geological Survey banding and re-encounter data. Climate change exposure (temperature and moisture) was assessed using UMGL breeding season climate and winter climate from non-breeding regions for each species. Where possible, we focused on non-breeding regions known to be linked through migratory connectivity. We ranked 10 species as highly vulnerable to climate change and two as having low vulnerability. The remaining 34 species were ranked as moderately vulnerable. In general, including non-breeding data provided more robust results that were highly individualistic by species. Two species were found to be highly vulnerable throughout their annual cycle. Projected drying will have the greatest effect during the non-breeding season for species overwintering in Mexico and the Caribbean. Projected temperature increases will have the greatest

  18. Full waveform ambient noise tomography of Mount Rainer

    NASA Astrophysics Data System (ADS)

    Flinders, A. F.; Shen, Y.

    2014-12-01

    Mount Rainier towers over the landscape of western Washington, ranking with Fuji-yama in Japan, Mt. Pinatubo in the Philippines, and Mt. Vesuvius in Italy, as one of the great stratovolcanoes of the world. Notwithstanding it's picturesque stature, Mt. Rainier is potentially the most devastating stratovolcano in North America, with more than 3.5 million people living beneath its shadow in the Seattle-Tacoma area. The primary hazard posed by the volcano is in the form of highly destructive volcanic debris flows (lahars). These lahars form when water and/or melted ice erode away and entrain preexisting volcanic sediment. At Mt. Rainier these flows are often initiated by sector collapse of the volcano's hydrothermally rotten flanks and compounded from Mt. Rainier's extensive snow and glacial ice coverage. It is therefore imperative to ascertain the extent of summit hydrothermal alteration within the volcano, and determine areas prone to collapse. Despite being one of the sixteen volcanoes globally designated by the International Association of Volcanology and Chemistry of the Earth's Interior as warranting detailed and focused study, Mt. Rainier remains enigmatic both in terms of shallow internal structure and the degree of summit hydrothermal alteration. We image this shallow internal structure and areas of possible summit alteration using ambient noise tomography. Our full waveform forward modeling includes high-resolution topography, allowing us to accurately account for the effects of topography on the propagation of short-period Rayleigh waves. Empirical Green's functions were extracted from 80 stations within 200 km of Mount Rainier and compared with synthetic greens functions over multiple frequency bands from 2-28 seconds. The preliminary model shows a broad (60 km wide) low shear-wave velocity anomaly in the mid-crust beneath the volcano. The mid-crust low-velocity body extends to the surface beneath the volcano summit in a narrow near-vertical conduit, the

  19. Mid-Frequency Reverberation Measurements with Full Companion Environmental Support

    DTIC Science & Technology

    2014-12-30

    MEASUREMENTS WITH FULL COMPANION ENVIRONMENTAL SUPPORT Dajun (DJ) Tang Applied Physics Laboratory University of Washington 1013 NE 40 th Street...bottom and sub- bottom impact on propagation and scattering, surface and water column influence on propagation, culminating in a full understanding...had not been a true 6.1 level reverberation experiment where the environment has been sufficiently measured to support full modeling of the data

  20. Scattering and Depolarization of Electromagnetic Waves--Full Wave Solutions.

    DTIC Science & Technology

    1984-01-01

    Analysis," Proceedings of the International Union of Radio Science URSI Conference at Ciudad Universitaria , Madrid, August 1983, in press. . . 13...rough land and seat3 J. The full wave approach was also used to determine the scattering and depolarization of radio waves in irregular spheroidal struc...Full Wave Solutions," Radio Science, Vol. 17, No. 5, September-October 1982, pp. 1055-1066. 4. "Scattering and Depolarization by Rough Surfaces: Full

  1. Method for improving accuracy in full evaporation headspace analysis.

    PubMed

    Xie, Wei-Qi; Chai, Xin-Sheng

    2017-03-21

    We report a new headspace analytical method in which multiple headspace extraction is incorporated with the full evaporation technique. The pressure uncertainty caused by the solid content change in the samples has a great impact to the measurement accuracy in the conventional full evaporation headspace analysis. The results (using ethanol solution as the model sample) showed that the present technique is effective to minimize such a problem. The proposed full evaporation multiple headspace extraction analysis technique is also automated and practical, and which could greatly broaden the applications of the full-evaporation-based headspace analysis. This article is protected by copyright. All rights reserved.

  2. 75 FR 6188 - Full-Service Community Schools

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-02-08

    ..., requirements, definitions, and selection criteria. SUMMARY: The Secretary of Education proposes priorities, requirements, definitions, and selection criteria for the Full-Service Community Schools (FSCS) program. The... Full-Service Community Schools Catalog of Federal Domestic Assistance (CFDA) Number: 84.215J....

  3. 23 CFR 505.15 - Full funding grant agreement.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 23 Highways 1 2012-04-01 2012-04-01 false Full funding grant agreement. 505.15 Section 505.15... MANAGEMENT PROJECTS OF NATIONAL AND REGIONAL SIGNIFICANCE EVALUATION AND RATING § 505.15 Full funding grant... be entered into only after the project has commitments for non-Federal funding in place and all...

  4. Full Text Psychology Journals Available from Popular Library Databases

    ERIC Educational Resources Information Center

    Joswick, Kathleen E.

    2006-01-01

    The author identified 433 core journals in psychology and investigated their full text availability in popular databases. While 62 percent of the studied journals were available in at least one database, access from individual databases ranged from 1.4 percent to 38.1 percent of the titles. The full text of influential psychology journals is not…

  5. 7 CFR 762.103 - Full faith and credit.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 7 2014-01-01 2014-01-01 false Full faith and credit. 762.103 Section 762.103 Agriculture Regulations of the Department of Agriculture (Continued) FARM SERVICE AGENCY, DEPARTMENT OF AGRICULTURE SPECIAL PROGRAMS GUARANTEED FARM LOANS § 762.103 Full faith and credit. (a) Fraud...

  6. 7 CFR 762.103 - Full faith and credit.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 7 2012-01-01 2012-01-01 false Full faith and credit. 762.103 Section 762.103 Agriculture Regulations of the Department of Agriculture (Continued) FARM SERVICE AGENCY, DEPARTMENT OF AGRICULTURE SPECIAL PROGRAMS GUARANTEED FARM LOANS § 762.103 Full faith and credit. (a) Fraud...

  7. 20 CFR 404.409 - What is full retirement age?

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 20 Employees' Benefits 2 2010-04-01 2010-04-01 false What is full retirement age? 404.409 Section 404.409 Employees' Benefits SOCIAL SECURITY ADMINISTRATION FEDERAL OLD-AGE, SURVIVORS AND DISABILITY INSURANCE (1950- ) Deductions; Reductions; and Nonpayments of Benefits § 404.409 What is full retirement...

  8. ICCE/ICCAI 2000 Full & Short Papers (Instructional Design).

    ERIC Educational Resources Information Center

    2000

    This document contains the full text of the following full and short papers on instructional design from ICCE/ICCAI 2000 (International Conference on Computers in Education/International Conference on Computer-Assisted Instruction): (1) "An Experiment of Situated Learning on College Students" (Fonchu Kuo and others); (2) "An Approach to Modeling…

  9. 29 CFR 779.408 - “Full-time students”.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Students, Learners, and Handicapped Workers § 779.408 “Full-time students”. The 1961 Amendments added to... students,” under certain specified conditions, at wages lower than the minimum wage applicable under section 6. The student, to qualify for a special certificate must attend school full time and...

  10. 29 CFR 779.408 - “Full-time students”.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Students, Learners, and Handicapped Workers § 779.408 “Full-time students”. The 1961 Amendments added to... students,” under certain specified conditions, at wages lower than the minimum wage applicable under section 6. The student, to qualify for a special certificate must attend school full time and...

  11. 29 CFR 779.408 - “Full-time students”.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Students, Learners, and Handicapped Workers § 779.408 “Full-time students”. The 1961 Amendments added to... students,” under certain specified conditions, at wages lower than the minimum wage applicable under section 6. The student, to qualify for a special certificate must attend school full time and...

  12. 29 CFR 779.408 - “Full-time students”.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... Students, Learners, and Handicapped Workers § 779.408 “Full-time students”. The 1961 Amendments added to... students,” under certain specified conditions, at wages lower than the minimum wage applicable under section 6. The student, to qualify for a special certificate must attend school full time and...

  13. 29 CFR 779.408 - “Full-time students”.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Students, Learners, and Handicapped Workers § 779.408 “Full-time students”. The 1961 Amendments added to... students,” under certain specified conditions, at wages lower than the minimum wage applicable under section 6. The student, to qualify for a special certificate must attend school full time and...

  14. 20 CFR 404.409 - What is full retirement age?

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 20 Employees' Benefits 2 2013-04-01 2013-04-01 false What is full retirement age? 404.409 Section 404.409 Employees' Benefits SOCIAL SECURITY ADMINISTRATION FEDERAL OLD-AGE, SURVIVORS AND DISABILITY INSURANCE (1950- ) Deductions; Reductions; and Nonpayments of Benefits § 404.409 What is full retirement...

  15. 20 CFR 404.409 - What is full retirement age?

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 20 Employees' Benefits 2 2011-04-01 2011-04-01 false What is full retirement age? 404.409 Section 404.409 Employees' Benefits SOCIAL SECURITY ADMINISTRATION FEDERAL OLD-AGE, SURVIVORS AND DISABILITY INSURANCE (1950- ) Deductions; Reductions; and Nonpayments of Benefits § 404.409 What is full retirement...

  16. 20 CFR 404.409 - What is full retirement age?

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 20 Employees' Benefits 2 2012-04-01 2012-04-01 false What is full retirement age? 404.409 Section 404.409 Employees' Benefits SOCIAL SECURITY ADMINISTRATION FEDERAL OLD-AGE, SURVIVORS AND DISABILITY INSURANCE (1950- ) Deductions; Reductions; and Nonpayments of Benefits § 404.409 What is full retirement...

  17. 20 CFR 404.409 - What is full retirement age?

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 20 Employees' Benefits 2 2014-04-01 2014-04-01 false What is full retirement age? 404.409 Section 404.409 Employees' Benefits SOCIAL SECURITY ADMINISTRATION FEDERAL OLD-AGE, SURVIVORS AND DISABILITY INSURANCE (1950- ) Deductions; Reductions; and Nonpayments of Benefits § 404.409 What is full retirement...

  18. 48 CFR 634.005-6 - Full production.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 48 Federal Acquisition Regulations System 4 2011-10-01 2011-10-01 false Full production. 634.005-6 Section 634.005-6 Federal Acquisition Regulations System DEPARTMENT OF STATE SPECIAL CATEGORIES OF CONTRACTING MAJOR SYSTEM ACQUISITION 634.005-6 Full production. The Deputy Secretary is the agency head...

  19. 48 CFR 634.005-6 - Full production.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 48 Federal Acquisition Regulations System 4 2010-10-01 2010-10-01 false Full production. 634.005-6 Section 634.005-6 Federal Acquisition Regulations System DEPARTMENT OF STATE SPECIAL CATEGORIES OF CONTRACTING MAJOR SYSTEM ACQUISITION 634.005-6 Full production. The Deputy Secretary is the agency head...

  20. 48 CFR 434.005-6 - Full production.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 48 Federal Acquisition Regulations System 4 2010-10-01 2010-10-01 false Full production. 434.005-6 Section 434.005-6 Federal Acquisition Regulations System DEPARTMENT OF AGRICULTURE SPECIAL CATEGORIES OF CONTRACTING MAJOR SYSTEM ACQUISITION General 434.005-6 Full production. The Secretary or the USDA...

  1. 48 CFR 434.005-6 - Full production.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 48 Federal Acquisition Regulations System 4 2011-10-01 2011-10-01 false Full production. 434.005-6 Section 434.005-6 Federal Acquisition Regulations System DEPARTMENT OF AGRICULTURE SPECIAL CATEGORIES OF CONTRACTING MAJOR SYSTEM ACQUISITION General 434.005-6 Full production. The Secretary or the USDA...

  2. 49 CFR 236.507 - Brake application; full service.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... ADMINISTRATION, DEPARTMENT OF TRANSPORTATION RULES, STANDARDS, AND INSTRUCTIONS GOVERNING THE INSTALLATION... Train Stop, Train Control and Cab Signal Systems Standards § 236.507 Brake application; full service. The automatic train stop or train control apparatus shall, when operated, cause a full...

  3. 49 CFR 236.507 - Brake application; full service.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... ADMINISTRATION, DEPARTMENT OF TRANSPORTATION RULES, STANDARDS, AND INSTRUCTIONS GOVERNING THE INSTALLATION... Train Stop, Train Control and Cab Signal Systems Standards § 236.507 Brake application; full service. The automatic train stop or train control apparatus shall, when operated, cause a full...

  4. 49 CFR 236.507 - Brake application; full service.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... ADMINISTRATION, DEPARTMENT OF TRANSPORTATION RULES, STANDARDS, AND INSTRUCTIONS GOVERNING THE INSTALLATION... Train Stop, Train Control and Cab Signal Systems Standards § 236.507 Brake application; full service. The automatic train stop or train control apparatus shall, when operated, cause a full...

  5. 49 CFR 236.507 - Brake application; full service.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... ADMINISTRATION, DEPARTMENT OF TRANSPORTATION RULES, STANDARDS, AND INSTRUCTIONS GOVERNING THE INSTALLATION... Train Stop, Train Control and Cab Signal Systems Standards § 236.507 Brake application; full service. The automatic train stop or train control apparatus shall, when operated, cause a full...

  6. 49 CFR 236.507 - Brake application; full service.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... ADMINISTRATION, DEPARTMENT OF TRANSPORTATION RULES, STANDARDS, AND INSTRUCTIONS GOVERNING THE INSTALLATION... Train Stop, Train Control and Cab Signal Systems Standards § 236.507 Brake application; full service. The automatic train stop or train control apparatus shall, when operated, cause a full...

  7. 19 CFR 181.45 - Goods eligible for full drawback.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... full drawback (99 percent) on the 3 percent duty paid under 19 U.S.C. 1313(b). (Note: NAFTA originating goods will continue to receive full drawback as they cross NAFTA borders for successive stages of production until NAFTA tariffs are fully phased out.) (b) Claims under 19 U.S.C 1313(j)(1) for goods in...

  8. Full W-band Microstrip Fed Vivaldi Antenna

    NASA Astrophysics Data System (ADS)

    Rebollo, Ainara; Gonzalo, Ramón; Ederra, Iñigo

    2016-08-01

    A full W-band Vivaldi antenna is proposed. The selected feeding technique implements a broadband slotline to microstrip transition which allows obtaining return loss higher than 10 dB in the full W-band. The proposed configuration is compatible with standard manufacturing techniques such as photo-lithography or laser milling.

  9. Inclusive Education in Italy: Description and Reflections on Full Inclusion

    ERIC Educational Resources Information Center

    Anastasiou, Dimitris; Kauffman, James M.; Di Nuovo, Santo

    2015-01-01

    Inclusion of students with disabilities when appropriate is an important goal of special education for students with special needs. Full inclusion, meaning no education for any child in a separate setting, is held to be desirable by some, and Italy is likely the nation with an education system most closely approximating full inclusion on the…

  10. 47 CFR 73.5003 - Submission of full payments.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 4 2011-10-01 2011-10-01 false Submission of full payments. 73.5003 Section 73... Broadcast Stations on Non-Reserved Channels § 73.5003 Submission of full payments. Winning bidders are required to pay the balance of their winning bids in a lump sum prior to the deadline established by...

  11. 15 CFR 970.210 - Reasonable time for full compliance.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... THE ENVIRONMENTAL DATA SERVICE DEEP SEABED MINING REGULATIONS FOR EXPLORATION LICENSES Applications... application filed which is in substantial but not full compliance, as specified in § 970.209, if the... of written notice that the application is in substantial but not full compliance, has brought...

  12. 15 CFR 970.210 - Reasonable time for full compliance.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... THE ENVIRONMENTAL DATA SERVICE DEEP SEABED MINING REGULATIONS FOR EXPLORATION LICENSES Applications... application filed which is in substantial but not full compliance, as specified in § 970.209, if the... of written notice that the application is in substantial but not full compliance, has brought...

  13. 15 CFR 970.210 - Reasonable time for full compliance.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... THE ENVIRONMENTAL DATA SERVICE DEEP SEABED MINING REGULATIONS FOR EXPLORATION LICENSES Applications... application filed which is in substantial but not full compliance, as specified in § 970.209, if the... of written notice that the application is in substantial but not full compliance, has brought...

  14. 15 CFR 970.210 - Reasonable time for full compliance.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... THE ENVIRONMENTAL DATA SERVICE DEEP SEABED MINING REGULATIONS FOR EXPLORATION LICENSES Applications... application filed which is in substantial but not full compliance, as specified in § 970.209, if the... of written notice that the application is in substantial but not full compliance, has brought...

  15. 15 CFR 970.210 - Reasonable time for full compliance.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... THE ENVIRONMENTAL DATA SERVICE DEEP SEABED MINING REGULATIONS FOR EXPLORATION LICENSES Applications... application filed which is in substantial but not full compliance, as specified in § 970.209, if the... of written notice that the application is in substantial but not full compliance, has brought...

  16. Full-Wave Radio Characterization of Ionospheric Modification at HAARP

    DTIC Science & Technology

    2015-07-26

    V. Belyey. The spatial features of the up- and downshifted maxima in stimulated electromagnetic emissions, Advances in Space Research, (05 2012...Full-Wave Radio Characterization of Ionospheric Modification at HAARP We have studied electrostatic and electromagnetic turbulence stimulated by...frequency, radio, full wave, plasma waves, plasma instabilites, remote sensing, electromagnetic emissions, antenna, radio imaging, descending layer REPORT

  17. 22 CFR 19.10-1 - Full annuity.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 22 Foreign Relations 1 2011-04-01 2011-04-01 false Full annuity. 19.10-1 Section 19.10-1 Foreign Relations DEPARTMENT OF STATE PERSONNEL BENEFITS FOR SPOUSES AND FORMER SPOUSES OF PARTICIPANTS IN THE FOREIGN SERVICE RETIREMENT AND DISABILITY SYSTEM § 19.10-1 Full annuity. If a participant retires and...

  18. 34 CFR 300.109 - Full educational opportunity goal (FEOG).

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... EDUCATION OF CHILDREN WITH DISABILITIES State Eligibility Other Fape Requirements § 300.109 Full educational... 34 Education 2 2010-07-01 2010-07-01 false Full educational opportunity goal (FEOG). 300.109 Section 300.109 Education Regulations of the Offices of the Department of Education (Continued) OFFICE...

  19. An all electronic transportation system from LEO to GEO and beyond

    NASA Technical Reports Server (NTRS)

    Brown, William C.

    1989-01-01

    System description and moon mission interface; LEO to GEO flight times; technology readiness and modular construction; system capacity and costs; and reduction of propellant mass are outlined. This presentation is represented by viewgraph only.

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

    SciTech Connect

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

    2009-12-01

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

  1. All-electron G W +Bethe-Salpeter calculations on small molecules

    NASA Astrophysics Data System (ADS)

    Hirose, Daichi; Noguchi, Yoshifumi; Sugino, Osamu

    2015-05-01

    Accuracy of the first-principles G W +Bethe-Salpeter equation (BSE) method is examined for low-energy excited states of small molecules. The standard formalism, which is based on the one-shot G W approximation and the Tamm-Dancoff approximation (TDA), is found to underestimate the optical gap of N2, CO, H2O ,C2H4 , and CH2O by about 1 eV. Possible origins are investigated separately for the effect of TDA and for the approximate schemes of the self-energy operator, which are known to cause overbinding of the electron-hole pair and overscreening of the interaction. By applying the known correction formula, we find the amount of the correction is too small to overcome the underestimated excitation energy. This result indicates a need for fundamental revision of the G W +BSE method rather than adjustment of the standard one. We expect that this study makes the problems in the current G W +BSE formalism clearer and provides useful information for further intrinsic development beyond the current framework.

  2. All-electron density functional theory calculations of the zero-pressure properties of plutonium dioxide

    NASA Astrophysics Data System (ADS)

    Boettger, Jonathan C.; Ray, Asok K.

    2000-07-01

    The fluorite structure light-actinide dioxides, uranium dioxide and plutonium dioxide, are both known to be prototypical Mott-Hubbard insulators, with band gaps produced by strong Coulomb correlation effects that are not adequately accounted for in traditional density functional theory (DFT) calculations. Indeed, DFT electronic structure calculations for these two actinide dioxides have been shown to incorrectly predict metallic behavior. The highly-correlated electron effects exhibited by the actinide dioxides, combined with the large relativistic effects (including spin-orbit coupling) expected for any actinide compound, provide an extreme challenge for electronic structure theorists. For this reason, few fully-self-consistent DFT calculations have been carried out for the actinide dioxides, in general, and only one for plutonium dioxide. In that calculation, the troublesome 5f electrons were treated as core electrons, and spin-orbit coupling was ignored.

  3. National Offshore Wind Energy Grid Interconnection Study Full Report

    SciTech Connect

    Daniel, John P.; Liu, Shu; Ibanez, Eduardo; Pennock, Ken; Reed, Gregory; Hanes, Spencer

    2014-07-30

    The National Offshore Wind Energy Grid Interconnection Study (NOWEGIS) considers the availability and potential impacts of interconnecting large amounts of offshore wind energy into the transmission system of the lower 48 contiguous United States.

  4. Is searching full text more effective than searching abstracts?

    PubMed Central

    Lin, Jimmy

    2009-01-01

    Background With the growing availability of full-text articles online, scientists and other consumers of the life sciences literature now have the ability to go beyond searching bibliographic records (title, abstract, metadata) to directly access full-text content. Motivated by this emerging trend, I posed the following question: is searching full text more effective than searching abstracts? This question is answered by comparing text retrieval algorithms on MEDLINE® abstracts, full-text articles, and spans (paragraphs) within full-text articles using data from the TREC 2007 genomics track evaluation. Two retrieval models are examined: bm25 and the ranking algorithm implemented in the open-source Lucene search engine. Results Experiments show that treating an entire article as an indexing unit does not consistently yield higher effectiveness compared to abstract-only search. However, retrieval based on spans, or paragraphs-sized segments of full-text articles, consistently outperforms abstract-only search. Results suggest that highest overall effectiveness may be achieved by combining evidence from spans and full articles. Conclusion Users searching full text are more likely to find relevant articles than searching only abstracts. This finding affirms the value of full text collections for text retrieval and provides a starting point for future work in exploring algorithms that take advantage of rapidly-growing digital archives. Experimental results also highlight the need to develop distributed text retrieval algorithms, since full-text articles are significantly longer than abstracts and may require the computational resources of multiple machines in a cluster. The MapReduce programming model provides a convenient framework for organizing such computations. PMID:19192280

  5. Data assimilation for re-analyses: potential gains from full use of post-analysis-time observations

    NASA Astrophysics Data System (ADS)

    Juckes, Martin; Lawrence, Bryan

    2006-03-01

    In recent years a number of operational meteorological centres have completed multidecadal reanalyses of their observation records using a version of their operational analysis systems. These operational systems aim to approximate the best possible analysis of the atmospheric state at a given time using all observations made prior to that time, and require major resources to produce. Re-analyses are made with the same real-time systems because they can be done as marginal activities on the back of operational efforts. In this paper, we examine some of the salient differences between the use of optimal real-time analyses and optimal retrospective analyses in the context of a simple linear system. In this case, the optimal real-time analysis could be obtained by the Kalman filter. When observations are available both before and after the analysis time the additional information can, in principle, be exploited to improve on the Kalman filter analysis. For linear systems the optimal retrospective analysis is given by the Kalman smoother, which combines a forward and backward Kalman filter. Results comparing these methods are presented which demonstrate the importance of using all the available data for a retrospective analysis. While using all future data is not yet tractable for retrospective meteorological analyses, such techniques are of use for more limited re-analysis.

  6. Realizing the Full Potential of Insertion Anodes for Mg-ion Batteries Through the Nano-Structuring of Sn

    SciTech Connect

    Parent, Lucas R.; Cheng, Yingwen; Sushko, Petr; Shao, Yuyan; Liu, Jun; Wang, Chong M.; Browning, Nigel D.

    2015-02-11

    For next-generation rechargeable batteries, magnesium is of great interest as an alternative to Lithium due to its relative abundance, low toxicity, and bivalent charge (3833 mAh/cm3 and 2205 mAh/g). However, Mg-ion batteries face unique challenges related to the formation of anode passivation layers, anode-electrolyte-cathode incompatibilities, slow solid-state Mg2+ diffusion, and ion trapping. Using analytical (scanning) transmission electron microscopy ((S)TEM) and ab initio modeling, we have investigated Mg2+ intercalation and extraction mechanisms in β-SnSb alloy nanoparticles (NPs). During the first several charge-discharge cycles, the SnSb particles irreversibly break down into a network of pure-Sn and Sb-rich sub-particles, as Mg-ions replace Sn ions in the SnSb lattice. Once the morphology has stabilized, the small Sn NPs (< 20 nm) are responsible for the majority of reversible storage capacity, while the Sb-rich particles trap substitutional-Mg atoms in the lattice and are significantly less active. This result strongly indicates that pure-Sn nanoparticles on a graphene support can act as a high capacity anode for Mg-ion batteries.

  7. Forests on drained agricultural peatland are potentially large sources of greenhouse gases - insights from a full rotation period simulation

    NASA Astrophysics Data System (ADS)

    He, Hongxing; Jansson, Per-Erik; Svensson, Magnus; Björklund, Jesper; Tarvainen, Lasse; Klemedtsson, Leif; Kasimir, Åsa

    2016-04-01

    The CoupModel was used to simulate a Norway spruce forest on fertile drained peat over 60 years, from planting in 1951 until 2011, describing abiotic, biotic and greenhouse gas (GHG) emissions (CO2 and N2O). By calibrating the model against tree ring data a "vegetation fitted" model was obtained by which we were able to describe the fluxes and controlling factors over the 60 years. We discuss some conceptual issues relevant to improving the model in order to better understand peat soil simulations. However, the present model was able to describe the most important ecosystem dynamics such as the plant biomass development and GHG emissions. The GHG fluxes are composed of two important quantities, the spruce forest carbon (C) uptake, 413 g C m-2 yr-1 and the decomposition of peat soil, 399 g C m-2 yr-1. N2O emissions contribute to the GHG emissions by up to 0.7 g N m-2 yr-1, corresponding to 76 g C m-2 yr-1. The 60-year old spruce forest has an accumulated biomass of 16.0 kg C m-2 (corresponding to 60 kg CO2 m-2). However, over this period, 26.4 kg C m-2 (97 kg CO2eq m-2) has been added to the atmosphere, as both CO2 and N2O originating from the peat soil and, indirectly, from forest thinning products, which we assume have a short lifetime. We conclude that after harvest at an age of 80 years, most of the stored biomass carbon is liable to be released, the system having captured C only temporarily and with a cost of disappeared peat, adding CO2 to the atmosphere.

  8. Forests on drained agricultural peatland are potentially large sources of greenhouse gases - insights from a full rotation period simulation

    NASA Astrophysics Data System (ADS)

    He, Hongxing; Jansson, Per-Erik; Svensson, Magnus; Björklund, Jesper; Tarvainen, Lasse; Klemedtsson, Leif; Kasimir, Åsa

    2016-04-01

    The CoupModel was used to simulate a Norway Spruce forest on fertile drained peat over 60 years, from planting in 1951 until 2011, describing abiotic, biotic and greenhouse gas (GHG) emissions (CO2 and N2O). By calibrating the model against tree ring derived biomass data and measured 6 year abiotic data we obtained a "reference" model by which we were able to describe the GHG fluxes and controlling factors over the 60 years. The GHG fluxes are composed of two important quantities, the forest carbon (C) uptake, 405 g C m-2 yr-1 and the decomposition of peat soil, 396 g C m-2 yr-1. N2O emissions contribute to the GHG emissions by 0.5 g N m-2 yr-1, corresponding to 56.8 g C m-2 yr-1. The 60-year-old Spruce forest has an accumulated biomass of 164 Mg C ha-1. However, over this period 208 Mg C ha-1 GHG has been added to the atmosphere, which means a net addition of GHG emissions. The main losses are from the peat soil and, indirectly, from forest thinning products, which we assume have a short lifetime. Model sensitivity analysis by changing initial soil C, drainage depth and initial soil C/N ratio also confirms that forests on drained agricultural peatland are a GHG source. We conclude that after harvest at an age of 80 years, most of the stored biomass carbon is liable to be released, the system having captured C only temporarily and with a cost of disappeared peat, adding both CO2 and N2O to the atmosphere.

  9. Forests on drained agricultural peatland are potentially large sources of greenhouse gases - insights from a full rotation period simulation

    NASA Astrophysics Data System (ADS)

    He, H.; Jansson, P.-E.; Svensson, M.; Björklund, J.; Tarvainen, L.; Klemedtsson, L.; Kasimir, Å.

    2015-12-01

    The CoupModel was used to simulate a Norway Spruce forest on fertile drained peat over 60 years, from planting in 1951 until 2011, describing abiotic, biotic and greenhouse gas (GHG) emissions (CO2 and N2O). By calibrating the model against tree ring data we obtained a "reference" model by which we were able to describe the fluxes and controlling factors over the 60 years. We discuss some conceptual issues relevant to improving the model in order to better understand peat soil simulations. However, the present model was able to describe the most important ecosystem dynamics such as the plant biomass development and GHG emissions. The GHG fluxes are composed of two important quantities, the forest carbon (C) uptake, 405 g C m-2 yr-1 and the decomposition of peat soil, 396 g C m-2 yr-1. N2O emissions contribute to the GHG emissions by 0.5 g N m-2 yr-1, corresponding to 56.8 g C m-2 yr-1. The 60-year-old Spruce forest has an accumulated biomass of 164 Mg C ha-1. However, over this period 208 Mg C ha-1 GHG has been added to the atmosphere, which means a net addition of GHG emissions. The main losses are from the peat soil and, indirectly, from forest thinning products, which we assume have a short lifetime. We conclude that after harvest at an age of 80 years, most of the stored biomass carbon is liable to be released, the system having captured C only temporarily and with a cost of disappeared peat, adding CO2 to the atmosphere.

  10. The use of six sigma in health care management: are we using it to its full potential?

    PubMed

    DelliFraine, Jami L; Wang, Zheng; McCaughey, Deirdre; Langabeer, James R; Erwin, Cathleen O

    2014-01-01

    Popular quality improvement tools such as Six Sigma (SS) claim to provide health care managers the opportunity to improve health care quality on the basis of sound methodology and data. However, it is unclear whether this quality improvement tool is being used correctly and improves health care quality. The authors conducted a comprehensive literature review to assess the correct use and implementation of SS and the empirical evidence demonstrating the relationship between SS and improved quality of care in health care organizations. The authors identified 310 articles on SS published in the last 15 years. However, only 55 were empirical peer-reviewed articles, 16 of which reported the correct use of SS. Only 7 of these articles included statistical analyses to test for significant changes in quality of care, and only 16 calculated defects per million opportunities or sigma level. This review demonstrates that there are significant gaps in the Six Sigma health care quality improvement literature and very weak evidence that Six Sigma is being used correctly to improve health care quality.

  11. The use of six sigma in health care management: are we using it to its full potential?

    PubMed

    DelliFraine, Jami L; Wang, Zheng; McCaughey, Deirdre; Langabeer, James R; Erwin, Cathleen O

    2013-01-01

    Popular quality improvement tools such as Six Sigma (SS) claim to provide health care managers the opportunity to improve health care quality on the basis of sound methodology and data. However, it is unclear whether this quality improvement tool is being used correctly and improves health care quality. The authors conducted a comprehensive literature review to assess the correct use and implementation of SS and the empirical evidence demonstrating the relationship between SS and improved quality of care in health care organizations. The authors identified 310 articles on SS published in the last 15 years. However, only 55 were empirical peer-reviewed articles, 16 of which reported the correct use of SS. Only 7 of these articles included statistical analyses to test for significant changes in quality of care, and only 16 calculated defects per million opportunities or sigma level. This review demonstrates that there are significant gaps in the Six Sigma health care quality improvement literature and very weak evidence that Six Sigma is being used correctly to improve health care quality.

  12. Second order accurate finite difference approximations for the transonic small disturbance equation and the full potential equation

    NASA Technical Reports Server (NTRS)

    Mostrel, M. M.

    1988-01-01

    New shock-capturing finite difference approximations for solving two scalar conservation law nonlinear partial differential equations describing inviscid, isentropic, compressible flows of aerodynamics at transonic speeds are presented. A global linear stability theorem is applied to these schemes in order to derive a necessary and sufficient condition for the finite element method. A technique is proposed to render the described approximations total variation-stable by applying the flux limiters to the nonlinear terms of the difference equation dimension by dimension. An entropy theorem applying to the approximations is proved, and an implicit, forward Euler-type time discretization of the approximation is presented. Results of some numerical experiments using the approximations are reported.

  13. Report to the President: Realizing the Full Potential of Government-Held Spectrum to Spur Economic Growth

    DTIC Science & Technology

    2012-07-01

    Information Administration Robert J. Baxley Senior Research Engineer Georgia Tech Research Institute Coleman Bazelon Economist The Brattle Group...Policy Verizon Robert W. Brodersen Co­Scientific Director Berkeley Wireless Research Center Mary Brown Director of Government Affairs Cisco Systems Leonard...President, Regulatory Affairs CTIA – The Wireless Association S.M. Hasan RF Engineer GE Global Research Robert Horvitz Open Spectrum Alliance Frank Jager

  14. Full dose reduction potential of statistical iterative reconstruction for head CT protocols in a predominantly pediatric population

    PubMed Central

    Mirro, Amy E.; Brady, Samuel L.; Kaufman, Robert. A.

    2016-01-01

    Purpose To implement the maximum level of statistical iterative reconstruction that can be used to establish dose-reduced head CT protocols in a primarily pediatric population. Methods Select head examinations (brain, orbits, sinus, maxilla and temporal bones) were investigated. Dose-reduced head protocols using an adaptive statistical iterative reconstruction (ASiR) were compared for image quality with the original filtered back projection (FBP) reconstructed protocols in phantom using the following metrics: image noise frequency (change in perceived appearance of noise texture), image noise magnitude, contrast-to-noise ratio (CNR), and spatial resolution. Dose reduction estimates were based on computed tomography dose index (CTDIvol) values. Patient CTDIvol and image noise magnitude were assessed in 737 pre and post dose reduced examinations. Results Image noise texture was acceptable up to 60% ASiR for Soft reconstruction kernel (at both 100 and 120 kVp), and up to 40% ASiR for Standard reconstruction kernel. Implementation of 40% and 60% ASiR led to an average reduction in CTDIvol of 43% for brain, 41% for orbits, 30% maxilla, 43% for sinus, and 42% for temporal bone protocols for patients between 1 month and 26 years, while maintaining an average noise magnitude difference of 0.1% (range: −3% to 5%), improving CNR of low contrast soft tissue targets, and improving spatial resolution of high contrast bony anatomy, as compared to FBP. Conclusion The methodology in this study demonstrates a methodology for maximizing patient dose reduction and maintaining image quality using statistical iterative reconstruction for a primarily pediatric population undergoing head CT examination. PMID:27056425

  15. Seismic imaging by double beamforming full waveform inversion

    NASA Astrophysics Data System (ADS)

    Brossier, R.; Roux, P.; Tudisco, E.; Hall, S.

    2010-12-01

    Full waveform inversion (FWI) is becoming a powerful and efficient tool to derive high resolution models of subsurface physical parameters at different scales. In the frequency-domain, 2D FWI is computationally affordable from both modeling and inversion viewpoints, because the inversion can be limited to few discrete frequencies when applied to wide-aperture acquisition geometries. However, FWI is an ill-posed and non-linear data-fitting procedure that suffers from the lack of low frequencies in the source bandwidth and the incomplete illumination of the imaged target. Hierarchical multiscale inversion strategies are therefore required to mitigate the non-linearity of the inverse problem, in order to converge toward the global minimum of the objective function. The array signal processing technique known as time-delay beamforming (BF) permits to select wave arrivals based on their incidence angles on the receiver array and improves signal-to-noise ratio (SNR). By applying BF both on the source and receiver arrays, a double-beamforming (DBF) method can be designed to take benefit of the array-to-array acquisition. In this study, we have combined the DBF array-to-array signal processing method with the classical frequency-domain point-to-point FWI method. The resulting DBF-FWI method benefits from the DBF technique, namely, the arrivals selection and improved SNR. The arrival selection performed by DBF provides an new inversion hierarchy that permits to select incident angles on the source and receiver arrays. Undesired arrivals or complex wave phenomena can therefore be suppressed efficiently from the data directly in the frequency-domain as they are emitted and received with specific angles: no time-windowing is required for phase selection. In order to illustrate the potentialities of the proposed DBF-FWI method, several applications are performed for P-wave imaging in the framework of acoustic wave approximation. A first synthetic application illustrates how the

  16. AB 1007 Full Fuel Cycle Analysis (FFCA) Peer Review

    SciTech Connect

    Rice, D; Armstrong, D; Campbell, C; Lamont, A; Gallegos, G; Stewart, J; Upadhye, R

    2007-01-19

    LLNL is a participant of California's Advanced Energy Pathways (AEP) team funded by DOE (NETL). At the AEP technical review meeting on November 9, 2006. The AB 1007 FFCA team (Appendix A) requested LLNL participate in a peer review of the FFCA reports. The primary contact at the CEC was McKinley Addy. The following reports/presentations were received by LLNL: (1) Full Fuel Cycle Energy and Emissions Assumptions dated September 2006, TIAX; (2) Full Fuel cycle Assessment-Well to Tank Energy Inputs, Emissions, and Water Impacts dated December 2006, TIAX; and (3) Full Fuel Cycle Analysis Assessment dated October 12, 2006, TIAX.

  17. Full-field vibrometry with digital Fresnel holography

    SciTech Connect

    Leval, Julien; Picart, Pascal; Boileau, Jean Pierre; Pascal, Jean Claude

    2005-09-20

    A setup that permits full-field vibration amplitude and phase retrieval with digital Fresnel holography is presented. Full reconstruction of the vibration is achieved with a three-step stroboscopic holographic recording, and an extraction algorithm is proposed. The finite temporal width of the illuminating light is considered in an investigation of the distortion of the measured amplitude and phase. In particular, a theoretical analysis is proposed and compared with numerical simulations that show good agreement. Experimental results are presented for a loudspeaker under sinusoidal excitation; the mean quadratic velocity extracted from amplitude evaluation under two different measuring conditions is presented. Comparison with time averaging validates the full-field vibrometer.

  18. Feasibility study of full-reactor gas core demonstration test

    NASA Technical Reports Server (NTRS)

    Kunze, J. F.; Lofthouse, J. H.; Shaffer, C. J.; Macbeth, P. J.

    1973-01-01

    Separate studies of nuclear criticality, flow patterns, and thermodynamics for the gas core reactor concept have all given positive indications of its feasibility. However, before serious design for a full scale gas core application can be made, feasibility must be shown for operation with full interaction of the nuclear, thermal, and hydraulic effects. A minimum sized, and hence minimum expense, test arrangement is considered for a full gas core configuration. It is shown that the hydrogen coolant scattering effects dominate the nuclear considerations at elevated temperatures. A cavity diameter of somewhat larger than 4 ft (122 cm) will be needed if temperatures high enough to vaporize uranium are to be achieved.

  19. Integrated Resilient Aircraft Control Project Full Scale Flight Validation

    NASA Technical Reports Server (NTRS)

    Bosworth, John T.

    2009-01-01

    Objective: Provide validation of adaptive control law concepts through full scale flight evaluation. Technical Approach: a) Engage failure mode - destabilizing or frozen surface. b) Perform formation flight and air-to-air tracking tasks. Evaluate adaptive algorithm: a) Stability metrics. b) Model following metrics. Full scale flight testing provides an ability to validate different adaptive flight control approaches. Full scale flight testing adds credence to NASA's research efforts. A sustained research effort is required to remove the road blocks and provide adaptive control as a viable design solution for increased aircraft resilience.

  20. 75 FR 81788 - Revocation of Requirements for Full-Size Baby Cribs and Non-Full-Size Baby Cribs

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-12-28

    ... COMMISSION 16 CFR Parts 1508 and 1509 Revocation of Requirements for Full-Size Baby Cribs and Non-Full- Size Baby Cribs AGENCY: Consumer Product Safety Commission. ACTION: Final rule. SUMMARY: Section 104(b) of... 104 of the CPSIA. These new standards adopt the voluntary standards developed by ASTM...