Bayesian Classification of Image Structures

DEFF Research Database (Denmark)

Goswami, Dibyendu; Kalkan, Sinan; Krüger, Norbert

2009-01-01

In this paper, we describe work on Bayesian classi ers for distinguishing between homogeneous structures, textures, edges and junctions. We build semi-local classiers from hand-labeled images to distinguish between these four different kinds of structures based on the concept of intrinsic dimensi...

Unimodularity criteria for Poisson structures on foliated manifolds

Science.gov (United States)

Pedroza, Andrés; Velasco-Barreras, Eduardo; Vorobiev, Yury

2018-03-01

We study the behavior of the modular class of an orientable Poisson manifold and formulate some unimodularity criteria in the semilocal context, around a (singular) symplectic leaf. Our results generalize some known unimodularity criteria for regular Poisson manifolds related to the notion of the Reeb class. In particular, we show that the unimodularity of the transverse Poisson structure of the leaf is a necessary condition for the semilocal unimodular property. Our main tool is an explicit formula for a bigraded decomposition of modular vector fields of a coupling Poisson structure on a foliated manifold. Moreover, we also exploit the notion of the modular class of a Poisson foliation and its relationship with the Reeb class.

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

Science.gov (United States)

Seino, Junji; Kageyama, Ryo; Fujinami, Mikito; Ikabata, Yasuhiro; Nakai, Hiromi

2018-06-01

A semi-local kinetic energy density functional (KEDF) was constructed based on machine learning (ML). The present scheme adopts electron densities and their gradients up to third-order as the explanatory variables for ML and the Kohn-Sham (KS) kinetic energy density as the response variable in atoms and molecules. Numerical assessments of the present scheme were performed in atomic and molecular systems, including first- and second-period elements. The results of 37 conventional KEDFs with explicit formulae were also compared with those of the ML KEDF with an implicit formula. The inclusion of the higher order gradients reduces the deviation of the total kinetic energies from the KS calculations in a stepwise manner. Furthermore, our scheme with the third-order gradient resulted in the closest kinetic energies to the KS calculations out of the presented functionals.

Construction of integrable model Kohn-Sham potentials by analysis of the structure of functional derivatives

International Nuclear Information System (INIS)

Gaiduk, Alex P.; Staroverov, Viktor N.

2011-01-01

A directly approximated exchange-correlation potential should, by construction, be a functional derivative of some density functional in order to avoid unphysical results. Using generalized gradient approximations (GGAs) as an example, we show that functional derivatives of explicit density functionals have a very rigid inner structure, the knowledge of which allows one to build the entire functional derivative from a small part. Based on this analysis, we develop a method for direct construction of integrable Kohn-Sham potentials. As an illustration, we transform the model potential of van Leeuwen and Baerends (which is not a functional derivative) into a semilocal exchange potential that has a parent GGA, yields accurate energies, and is free from the artifacts inherent in existing semilocal potential approximations.

Structure of wall-bounded flows at transcritical conditions

Science.gov (United States)

Ma, Peter C.; Yang, Xiang I. A.; Ihme, Matthias

2018-03-01

At transcritical conditions, the transition of a fluid from a liquidlike state to a gaslike state occurs continuously, which is associated with significant changes in fluid properties. Therefore, boiling in its conventional sense does not exist and the phase transition at transcritical conditions is known as "pseudoboiling." In this work, direct numerical simulations (DNS) of a channel flow at transcritical conditions are conducted in which the bottom and top walls are kept at temperatures below and above the pseudoboiling temperature, respectively. Over this temperature range, the density changes by a factor of 18 between both walls. Using the DNS data, the usefulness of the semilocal scaling and the Townsend attached-eddy hypothesis are examined in the context of flows at transcritical conditions—both models have received much empirical support from previous studies. It is found that while the semilocal scaling works reasonably well near the bottom cooled wall, where the fluid density changes only moderately, the same scaling has only limited success near the top wall. In addition, it is shown that the streamwise velocity structure function follows a logarithmic scaling and the streamwise energy spectrum exhibits an inverse wave-number scaling, thus providing support to the attached-eddy model at transcritical conditions.

Metal-insulator transition at the LaAlO3/SrTiO3 interface revisited: A hybrid functional study

KAUST Repository

Cossu, Fabrizio

2013-07-17

We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid functional to determine the electronic structure. This approach offers the distinct advantage of accessing both the metallic and insulating multilayers on a parameter-free equal footing. As compared to calculations based on semilocal GGA functionals, our hybrid functional calculations lead to a considerably increased band gap for the insulating systems. The details of the electronic structure show substantial deviations from those obtained by GGA calculations. This casts severe doubts on all previous results based on semilocal functionals. In particular, corrections using rigid band shifts (“scissors operator”) cannot lead to valid results.

First-principles kinetic Monte Carlo simulations of ammonia oxidation at RuO{sub 2}(110): Selectivity vs. semi-local DFT

Energy Technology Data Exchange (ETDEWEB)

Mangold, Claudia [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Reuter, Karsten [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Technische Universitaet, Muenchen (Germany)

2011-07-01

Reaching a detailed mechanistic understanding of high selectivity in surface catalytic processes is one of the central goals in present-day catalysis research. The Surface Science approach to this problem focuses on the investigation of well-defined model systems that reduce the complexity but still capture the relevant aspects. In this respect, the almost 100% selectivity reported in detailed experiments for the oxidation of NH{sub 3} to NO at RuO{sub 2}(110) presents an ideal benchmark for a quantitative theoretical analysis. To this end we perform detailed kinetic Monte Carlo simulations based on kinetic parameters derived from density-functional theory (DFT). The obtained turnover frequency for molecular nitrogen is in rather good agreement with the experimental data. However, even with an extended set of elementary processes we are not able to reproduce the experimental findings for the production of NO and therewith the selectivity. The central quantities that decisively determine the latter are the binding energy of NO and the N diffusion barrier. Suspecting the approximate energetics obtained with the employed semi-local DFT functional as reason for the discrepancy, we recalculate the kinetic parameters with different functionals and discuss the resulting effects in the kMC simulations.

Measuring Perceived Service Quality Using servqual: A Case Study of the Croatian Hotel Industry = Merjenje zaznane kakovosti storitev s pomočjo modela servqual: primer hrvaške hotelske dejavnosti

OpenAIRE

Suzana Marković; Sanja Raspor

2010-01-01

The purpose of the study is to examine customers’ perceptionsof service quality in the Croatian hotel industry. The aim is to assessthe perceived service quality of hotel attributes and to determinethe factor structure of service quality perception. A modifiedSERVQUAL scale was used to assess service quality perceptionsfrom the perspective of domestic and international tourists. Datawere collected in 15 hotels in the Opatija Riviera (Croatia), usinga self-administered questionnaire. Descripti...

Practical auxiliary basis implementation of Rung 3.5 functionals

International Nuclear Information System (INIS)

Janesko, Benjamin G.; Scalmani, Giovanni; Frisch, Michael J.

2014-01-01

Approximate exchange-correlation functionals for Kohn-Sham density functional theory often benefit from incorporating exact exchange. Exact exchange is constructed from the noninteracting reference system's nonlocal one-particle density matrix γ(r -vector ,r -vector ′). Rung 3.5 functionals attempt to balance the strengths and limitations of exact exchange using a new ingredient, a projection of γ(r -vector ,r -vector ′) onto a semilocal model density matrix γ SL (ρ(r -vector ),∇ρ(r -vector ),r -vector −r -vector ′). γ SL depends on the electron density ρ(r -vector ) at reference point r -vector , and is closely related to semilocal model exchange holes. We present a practical implementation of Rung 3.5 functionals, expanding the r -vector −r -vector ′ dependence of γ SL in an auxiliary basis set. Energies and energy derivatives are obtained from 3D numerical integration as in standard semilocal functionals. We also present numerical tests of a range of properties, including molecular thermochemistry and kinetics, geometries and vibrational frequencies, and bandgaps and excitation energies. Rung 3.5 functionals typically provide accuracy intermediate between semilocal and hybrid approximations. Nonlocal potential contributions from γ SL yield interesting successes and failures for band structures and excitation energies. The results enable and motivate continued exploration of Rung 3.5 functional forms

The Sliced Pineapple Grid Feature for Predicting Grasping Affordances

DEFF Research Database (Denmark)

Thomsen, Mikkel Tang; Kraft, Dirk; Krüger, Norbert

2017-01-01

The problem of grasping unknown objects utilising vision is addressed in this work by introducing a novel feature, the Sliced Pineapple Grid Feature (SPGF). The SPGF encode semi-local surfaces and allows for distinguishing structures such as “walls”,“edges” and “rims”. These structures are shown...

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

International Nuclear Information System (INIS)

Araujo, Rafael B.; Almeida, J. S. de; Ferreira da Silva, A.

2013-01-01

In this work, we use density functional theory to investigate the influence of semilocal exchange and correlation effects on the electronic properties of III-nitride semiconductors considering zinc-blende and wurtzite crystal structures. We find that the inclusion of such effects through the use of the Tran-Blaha modified Becke-Johnson potential yields an excellent description of the electronic structures of these materials giving energy band gaps which are systematically larger than the ones obtained with standard functionals such as the generalized gradient approximation. The discrepancy between the experimental and theoretical band gaps is then significantly reduced with semilocal exchange and correlation effects. However, the effective masses are overestimated in the zinc-blende nitrides, but no systematic trend is found in the wurtzite compounds. New results for energy band gaps and effective masses of zinc-blende and wurtzite indium nitrides are presented

Quantification of Technology Innovation Usinga Risk-Based Framework

OpenAIRE

Gerard E. Sleefe

2010-01-01

There is significant interest in achieving technology innovation through new product development activities. It is recognized, however, that traditional project management practices focused only on performance, cost, and schedule attributes, can often lead to risk mitigation strategies that limit new technology innovation. In this paper, a new approach is proposed for formally managing and quantifying technology innovation. This approach uses a risk-based framework that s...

ELSI: A unified software interface for Kohn-Sham electronic structure solvers

Science.gov (United States)

Yu, Victor Wen-zhe; Corsetti, Fabiano; García, Alberto; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Lange, Björn; Lin, Lin; Lu, Jianfeng; Mi, Wenhui; Seifitokaldani, Ali; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Yang, Haizhao; Blum, Volker

2018-01-01

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional

DEFF Research Database (Denmark)

Madsen, Georg; Ferrighi, Lara; Hammer, Bjørk

2010-01-01

Density functional theory calculations on solids consisting of covalently bonded layers held together by dispersive interactions are presented. Utilizing the kinetic energy density in addition to the density and its gradients gives the meta-generalized gradient approximation (MGGA) M06-L enough...

Quantum phase transitions in semilocal quantum liquids

Science.gov (United States)

Iqbal, Nabil; Liu, Hong; Mezei, Márk

2015-01-01

We consider several types of quantum critical phenomena from finite-density gauge-gravity duality which to different degrees lie outside the Landau-Ginsburg-Wilson paradigm. These include: (i) a "bifurcating" critical point, for which the order parameter remains gapped at the critical point, and thus is not driven by soft order parameter fluctuations. Rather it appears to be driven by "confinement" which arises when two fixed points annihilate and lose conformality. On the condensed side, there is an infinite tower of condensed states and the nonlinear response of the tower exhibits an infinite spiral structure; (ii) a "hybridized" critical point which can be described by a standard Landau-Ginsburg sector of order parameter fluctuations hybridized with a strongly coupled sector; (iii) a "marginal" critical point which is obtained by tuning the above two critical points to occur together and whose bosonic fluctuation spectrum coincides with that postulated to underly the "Marginal Fermi Liquid" description of the optimally doped cuprates.

A twin-family study of general IQ

NARCIS (Netherlands)

Leeuwen, M; van den Berg, Stéphanie Martine; Boomsma, D.I.

2008-01-01

In this paper we assess the presence of assortative mating, gene¿environment interaction and the heritability of intelligence in childhood usinga twin family design with twins, their siblings and parents from 112 families. We evaluate two competing hypotheses about the cause of assortativemating in

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

International Nuclear Information System (INIS)

Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

2016-01-01

In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange–correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH • radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH • radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.

Science.gov (United States)

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2016-06-21

In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH(•) radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH(•) radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry.

Science.gov (United States)

Bates, J E; Mezei, P D; Csonka, G I; Sun, J; Ruzsinszky, A

2017-01-10

Without extensive fitting, accurate prediction of transition metal chemistry is a challenge for semilocal and hybrid density funcitonals. The Random Phase Approximation (RPA) has been shown to yield superior results to semilocal functionals for main group thermochemistry, but much less is known about its performance for transition metals. We have therefore analyzed the behavior of reaction energies, barrier heights, and ligand dissociation energies obtained with RPA and compare our results to several semilocal and hybrid functionals. Particular attention is paid to the reference determinant dependence of RPA. We find that typically the results do not vary much between semilocal or hybrid functionals as a reference, as long as the fraction of exact exchange (EXX) mixing in the hybrid functional is small. For large fractions of EXX mixing, however, the Hartree-Fock-like nature of the determinant can severely degrade the performance. Overall, RPA systematically reduces the errors of semilocal functionals and delivers excellent performance from a single reference determinant for inherently multireference reactions. The behavior of dual hybrids that combine RPA correlation with a hybrid exchange energy was also explored, but ultimately did not lead to a systematic improvement compared to traditional RPA for these systems. We rationalize this conclusion by decomposing the contributions to the reaction energies, and briefly discuss the possible implications for double-hybrid functionals based on RPA. The correlation between EXX mixing and spin-symmetry breaking is also discussed.

A search for the ground state structure and the phase stability of tantalum pentoxide

International Nuclear Information System (INIS)

Pérez-Walton, S; Valencia-Balvín, C; Padilha, A C M; Dalpian, G M; Osorio-Guillén, J M

2016-01-01

Tantalum pentoxide (Ta 2 O 5 ) is a wide-gap semiconductor that presents good catalytic and dielectric properties, conferring to this compound promising prospective use in a variety of technological applications. However, there is a lack of understanding regarding the relations among its crystalline phases, as some of them are not even completely characterized and there is currently no agreement about which models better explain the crystallographic data. Additionally, its phase diagram is unknown. In this work we performed first-principles density functional theory calculations to study the structural properties of the different phases and models of Ta 2 O 5 , the equation of state and the zone-centered vibrational frequencies. From our results, we conclude that the phases that are built up from only distorted octahedra instead of combinations with pentagonal and/or hexagonal bipyramids are energetically more favorable and dynamically stable. More importantly, this study establishes that, given the pressure range considered, the B-phase is the most favorable structure and there is no a crystallographic phase transition to another phase at high-pressure. Additionally, for the equilibrium volume of the B-phase and the λ-model, the description of the electronic structure and optical properties were performed using semi-local and hybrid functionals. (paper)

Technical Note: Thoracic duct embolization for treatment of chylothorax: A novel guidance technique for puncture using combined MRI and fluoroscopy

International Nuclear Information System (INIS)

Praveen, Alampath; Sreekumar, Karumathil Pullara; Nazar, Puthukudiyil Kader; Moorthy, Srikanth

2012-01-01

Thoracic duct embolization (TDE) is an established radiological interventional procedure for thoracic duct injuries. Traditionally, it is done under fluoroscopic guidance after opacifying the thoracic duct with bipedal lymphangiography. We describe our experience in usinga heavily T2W sequence for guiding thoracic duct puncture and direct injection of glue through the puncture needle without cannulating the duct

Technical Note: Thoracic duct embolization for treatment of chylothorax: A novel guidance technique for puncture using combined MRI and fluoroscopy.

Science.gov (United States)

Praveen, Alampath; Sreekumar, Karumathil Pullara; Nazar, Puthukudiyil Kader; Moorthy, Srikanth

2012-04-01

Thoracic duct embolization (TDE) is an established radiological interventional procedure for thoracic duct injuries. Traditionally, it is done under fluoroscopic guidance after opacifying the thoracic duct with bipedal lymphangiography. We describe our experience in usinga heavily T2W sequence for guiding thoracic duct puncture and direct injection of glue through the puncture needle without cannulating the duct.

Photon Sieve Bandwidth Broadening by Reduction of Chromatic Aberration Effects Using Second-Stage Diffractive Optics

Science.gov (United States)

2015-03-26

to copyright protection in the United States. AFIT-ENP-MS-15-M-086 PHOTON SIEVE BANDWIDTH BROADENING BY REDUCTION OF CHROMATIC ABERRATION...RELEASE; DISTRIBUTION UNLIMITED. AFIT-ENP-MS-15-M-086 PHOTON SIEVE BANDWIDTH BROADENING BY REDUCTION OF CHROMATIC ABERRATION EFFECTS USING...A photon sieve is a lightweight diffractive optic which can be useful for space- based imaging applications. It is limited by chromatic

O cortiço e a prisão - vigilãncia e controle: Aluísio Azevedo e Michel Foucault

Directory of Open Access Journals (Sweden)

Marcio Luiz Carreri

2008-01-01

Full Text Available The current articleintends to analyze the existingrelations between metaficcionhistoriografic and the ideologypresented in the naturalisticromance O Cortiço (1890, fromAluísio Azevedo, by means ofarticulation of a reading fromFoucault’s method. Processingdialogues between apparent anddifferent speech areas, it considersa reflection about control anddiscipline through panoptism, usingas research source the Vigiar epunir book, by Michel Foucault in1975.

Newton’s method an updated approach of Kantorovich’s theory

CERN Document Server

Ezquerro Fernández, José Antonio

2017-01-01

This book shows the importance of studying semilocal convergence in iterative methods through Newton's method and addresses the most important aspects of the Kantorovich's theory including implicated studies. Kantorovich's theory for Newton's method used techniques of functional analysis to prove the semilocal convergence of the method by means of the well-known majorant principle. To gain a deeper understanding of these techniques the authors return to the beginning and present a deep-detailed approach of Kantorovich's theory for Newton's method, where they include old results, for a historical perspective and for comparisons with new results, refine old results, and prove their most relevant results, where alternative approaches leading to new sufficient semilocal convergence criteria for Newton's method are given. The book contains many numerical examples involving nonlinear integral equations, two boundary value problems and systems of nonlinear equations related to numerous physical phenomena. The book i...

Approach to kinetic energy density functionals: Nonlocal terms with the structure of the von Weizsaecker functional

International Nuclear Information System (INIS)

Garcia-Aldea, David; Alvarellos, J. E.

2008-01-01

We propose a kinetic energy density functional scheme with nonlocal terms based on the von Weizsaecker functional, instead of the more traditional approach where the nonlocal terms have the structure of the Thomas-Fermi functional. The proposed functionals recover the exact kinetic energy and reproduce the linear response function of homogeneous electron systems. In order to assess their quality, we have tested the total kinetic energies as well as the kinetic energy density for atoms. The results show that these nonlocal functionals give as good results as the most sophisticated functionals in the literature. The proposed scheme for constructing the functionals means a step ahead in the field of fully nonlocal kinetic energy functionals, because they are capable of giving better local behavior than the semilocal functionals, yielding at the same time accurate results for total kinetic energies. Moreover, the functionals enjoy the possibility of being evaluated as a single integral in momentum space if an adequate reference density is defined, and then quasilinear scaling for the computational cost can be achieved

Accurate treatment of solids with the HSE screened hybrid

Energy Technology Data Exchange (ETDEWEB)

Henderson, Thomas M.; Paier, Joachim; Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, TX 77005 (United States); Department of Physics and Astronomy, Rice University, Houston, TX 77005 (United States)

2011-04-15

Density functional theory (DFT) is the most widely used technique in the realm of first-principles electronic structure methods. Principally, this is because DFT in the Kohn-Sham (KS) formalism offers the appealing combination of relatively high accuracy and relatively low computational cost. Despite their great successes, traditional semilocal functionals fail to describe some important problems in solid state physics and materials science, the most conspicuous example being the notorious band gap problem. More sophisticated functionals providing greater accuracy without sacrificing computational efficiency are therefore needed. The Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004)] successfully addresses some of the chief problems which plague semilocal functionals by including only the important parts of exact nonlocal Hartree-Fock-type exchange. This work discusses some of the concepts underlying HSE and provides illustrative examples highlighting the successes of HSE in numerous solid state applications. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

Science.gov (United States)

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

A Critical Examination of the Reaction of Pyridoxal 5-Phosphate with Human Hemoglobin Ao

Science.gov (United States)

1989-01-01

sodium borohydride gives unacceptable levels of methemoglobin (i.e., > 10%). Excessive foaming and methemoglobin formation can be partially avoided using...a biochemical level . By using new advances in HPLC column technology, we could better determine hetero- geneity in the product mixture due solely to... diphosphoglycerate (2,3-DPG). 6 SFH, which had been stripped of 2,3-DPG, was deoxygenated with nitrogen and treated with a solution of PLP in Tris

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

International Nuclear Information System (INIS)

Dominguez, A.; Lorke, M.; Rosa, A. L.; Frauenheim, Th.; Schoenhalz, A. L.; Dalpian, G. M.; Rocha, A. R.

2014-01-01

We report on density functional theory investigations of the electronic properties of monofunctional ligands adsorbed on ZnO-(1010) surfaces and ZnO nanowires using semi-local and hybrid exchange-correlation functionals. We consider three anchor groups, namely thiol, amino, and carboxyl groups. Our results indicate that neither the carboxyl nor the amino group modify the transport and conductivity properties of ZnO. In contrast, the modification of the ZnO surface and nanostructure with thiol leads to insertion of molecular states in the band gap, thus suggesting that functionalization with this moiety may customize the optical properties of ZnO nanomaterials.

Risk Adjusted Valuation of the Current Military Retirement and the CY2018 Retirement System

Science.gov (United States)

2016-06-01

Department of Defense Authorization Act increases basic pay further in order to close the gap with civilian wages (P.L. 96-342). • 1993—The National...separates calculations based on gender (Office of the Actuary, 2015a). Following the life expectancy chart for the assumed retirement ages and using...a weighted average of the gender demographics of the enlisted and officer population within DOD yields the following (OSD, 2104): • Enlisted

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

Science.gov (United States)

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

2018-01-01

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

Band gap characterization of ternary BBi1−xNx (0≤x≤1) alloys using modified Becke–Johnson (mBJ) potential

International Nuclear Information System (INIS)

Yalcin, Battal G.

2015-01-01

The semi-local Becke–Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha have attracted a lot of interest recently because of the surprisingly accurate band gaps they can deliver for many semiconductors and insulators (e.g., sp semiconductors, noble-gas solids, and transition-metal oxides). The structural and electronic properties of ternary alloys BBi 1−x N x (0≤x≤1) in zinc-blende phase have been reported in this study. The results of the studied binary compounds (BN and BBi) and ternary alloys BBi 1−x N x structures are presented by means of density functional theory. The exchange and correlation effects are taken into account by using the generalized gradient approximation (GGA) functional of Wu and Cohen (WC) which is an improved form of the most popular Perdew–Burke–Ernzerhof (PBE). For electronic properties the modified Becke–Johnson (mBJ) potential, which is more accurate than standard semi-local LDA and PBE calculations, has been chosen. Geometric optimization has been implemented before the volume optimization calculations for all the studied alloys structure. The obtained equilibrium lattice constants of the studied binary compounds are in coincidence with experimental works. And, the variation of the lattice parameter of ternary alloys BBi 1−x N x almost perfectly matches with Vegard's law. The spin–orbit interaction (SOI) has been also considered for structural and electronic calculations and the results are compared to those of non-SOI calculations

Combined hybrid functional and DFT+U calculations for metal chalcogenides

Energy Technology Data Exchange (ETDEWEB)

Aras, Mehmet; Kılıç, Çetin, E-mail: cetin-kilic@gyte.edu.tr [Department of Physics, Gebze Institute of Technology, Gebze, Kocaeli 41400 (Turkey)

2014-07-28

In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter U as in the LDA+U method or mixed with a fraction of exactly computed (Fock) exchange energy yielding a hybrid functional. Although some inaccuracies of the semilocal density approximations are thus fixed to a certain extent, the improvements are not sufficient to make the predictions agree with the experimental data. Here, we put forward the perspective that the hybrid functional scheme and the LDA+U method should be treated as complementary, and propose to combine the range-separated Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the Hubbard U. We thus present a variety of HSE+U calculations for a set of II-VI semiconductors, consisting of zinc and cadmium monochalcogenides, along with comparison to the experimental data. Our findings imply that an optimal value U{sup *} of the Hubbard parameter could be determined, which ensures that the HSE+U{sup *} calculation reproduces the experimental band gap. It is shown that an improved description not only of the electronic structure but also of the crystal structure and energetics is obtained by adding the U{sup *} term to the HSE functional, proving the utility of HSE+U{sup *} approach in modeling semiconductors with localized electronic states.

Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory.

Science.gov (United States)

Otero-de-la-Roza, A; DiLabio, Gino A; Johnson, Erin R

2016-07-12

In this article, we develop an understanding of how errors from exchange-correlation functionals affect the modeling of noncovalent interactions in dispersion-corrected density-functional theory. Computed CCSD(T) reference binding energies for a collection of small-molecule clusters are decomposed via a molecular many-body expansion and are used to benchmark density-functional approximations, including the effect of semilocal approximation, exact-exchange admixture, and range separation. Three sources of error are identified. Repulsion error arises from the choice of semilocal functional approximation. This error affects intermolecular repulsions and is present in all n-body exchange-repulsion energies with a sign that alternates with the order n of the interaction. Delocalization error is independent of the choice of semilocal functional but does depend on the exact exchange fraction. Delocalization error misrepresents the induction energies, leading to overbinding in all induction n-body terms, and underestimates the electrostatic contribution to the 2-body energies. Deformation error affects only monomer relaxation (deformation) energies and behaves similarly to bond-dissociation energy errors. Delocalization and deformation errors affect systems with significant intermolecular orbital interactions (e.g., hydrogen- and halogen-bonded systems), whereas repulsion error is ubiquitous. Many-body errors from the underlying exchange-correlation functional greatly exceed in general the magnitude of the many-body dispersion energy term. A functional built to accurately model noncovalent interactions must contain a dispersion correction, semilocal exchange, and correlation components that minimize the repulsion error independently and must also incorporate exact exchange in such a way that delocalization error is absent.

Synthèse et hydratation des hydroxydes lamellaires doubles : études des takovites

OpenAIRE

Defontaine , Guillaume

2004-01-01

Layered Double Hydroxide (LDH) are positively charged lamellar materials with a general formula written as [Ni2+1-xAI3+x(OH)2], [AZ-x/z, yH2O], where A is a compensating interlayer anion. These materials are easy to synthesize with adjustable structural parameters. The first part of this work focuses on the mechanisms operating upon synthesis of these compounds. The experimental approach combines analyses at the local scale by EXAFS with analyses at the semi-local scale by X Ray Scattering an...

Thesis for being entitled to lead research work[Structure organization and changes in phyllosilicate clays]; Memoire presente en vue de l'obtention de L'Habilitation a Diriger des Recherches

Energy Technology Data Exchange (ETDEWEB)

Muller, F

2004-11-15

The study of the properties of clay minerals such as the di-octahedral phyllosilicates requires a multi-scale analysis of their features. The results that are presented here concern both the local scale (intern structure organisation of the sheet and the cation-sheet interaction) and the semi-local scale featuring the sheet piling up. Various investigation means have been used: X-ray and infra-red absorption, X-ray diffraction, small angle X-ray scattering, electron diffraction on selected spots and adequate simulation methods. The firs part is dedicated to order-disorder relationship in the organization of major octahedral cations (Al, Fe, Mg). The cation distribution is not due to random but is organized in domains that can be mono-cationic (Fe or Al) or mixed, in the latter case the trend is to promote the mixing of charges losses. The second part is devoted to the study of structure transformations induced by thermal and hydro-thermal treatments. Models for the cationic migration inside octahedral layers are proposed to explain structural changes. The composition and cationic distribution of octahedral layers play an important role in the process. In the case of smectite, treatments are responsible for the increase of disorder in the sheet distribution and for the decrease in hydration properties of some sheets.

Calculating the optical properties of defects and surfaces in wide band gap materials

Science.gov (United States)

Deák, Peter

2018-04-01

The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

A nocturnal decline of salivary pH associated with airway hyperresponsiveness in asthma

OpenAIRE

Watanabe, Masanari; Sano, Hiroyuki; Tomita, Katsuyuki; Yamasaki, Akira; Kurai, Jun; Hasegawa, Yasuyuki; Igishi, Tadashi; Okazaki, Ryota; Tohda, Yuji; Burioka, Naoto; Shimizu, Eiji

2010-01-01

Salivary pH is associated with esophageal acid reflux and neutralization ofesophageal acid. In this study, we assessed the association between nocturnal decline ofsalivary pH and airway hyperresponsiveness. Salivary pH was serially assessed in 9 patientswith mild asthma (7 men and 2 women ;mean age 33.3 years ;mean %predictedFEV1.0 89.4%) and 10 healthy volunteers (6 men and 4 women ; mean age 31.2 years) usinga pH indicator tape. The buffering capacity of saliva was defined as the median eff...

Heat release effects on mixing scales of non-premixed turbulent wall-jets: A direct numerical simulation study

International Nuclear Information System (INIS)

Pouransari, Zeinab; Vervisch, Luc; Johansson, Arne V.

2013-01-01

Highlights: ► A non-premixed turbulent flame close to a solid surface is studied using DNS. ► Heat release effects delay transition and enlarge fluctuation of density and pressure. ► The fine-scale structures damped and surface wrinkling diminished due to heat-release. ► Using semilocal scaling improves the collapse of turbulence statistic in inner region. ► There are regions of the flame where considerable (up to 10%) premixed burning occurs. -- Abstract: The present study concerns the role of heat release effects on characteristics mixing scales of turbulence in reacting wall-jet flows. Direct numerical simulations of exothermic reacting turbulent wall-jets are performed and compared to the isothermal reacting case. An evaluation of the heat-release effects on the structure of turbulence is given by examining the mixture fraction surface characteristics, diagnosing vortices and exploring the dissipation rate of the fuel and passive scalar concentrations, and moreover by illustration of probability density functions of reacting species and scatter plots of the local temperature against the mixture fraction. Primarily, heat release effects delay the transition, enlarge the fluctuation intensities of density and pressure and also enhance the fluctuation level of the species concentrations. However, it has a damping effect on all velocity fluctuation intensities and the Reynolds shear stress. A key result is that the fine-scale structures of turbulence are damped, the surface wrinkling is diminished and the vortices become larger due to heat-release effects. Taking into account the varying density by using semi-local scaling improves the collapse of the turbulence statistics in the inner region, but does not eliminate heat release induced differences in the outer region. Examining the two-dimensional premultiplied spanwise spectra of the streamwise velocity fluctuations indicates a shifting in the positions of the outer peaks, associated with large

Measuring Perceived Service Quality Using servqual: A Case Study of the Croatian Hotel Industry = Merjenje zaznane kakovosti storitev s pomočjo modela servqual: primer hrvaške hotelske dejavnosti

Directory of Open Access Journals (Sweden)

Suzana Marković

2010-09-01

Full Text Available The purpose of the study is to examine customers’ perceptionsof service quality in the Croatian hotel industry. The aim is to assessthe perceived service quality of hotel attributes and to determinethe factor structure of service quality perception. A modifiedSERVQUAL scale was used to assess service quality perceptionsfrom the perspective of domestic and international tourists. Datawere collected in 15 hotels in the Opatija Riviera (Croatia, usinga self-administered questionnaire. Descriptive statistical analysis,exploratory factor analysis and reliability analysis were conducted.The study results indicate the rather high expectations ofhotel guests regarding service quality. ‘Reliability,’ ‘empathy andcompetence of staff,’ ‘accessibility’ and ‘tangibles’ are the key factorsthat best explained customers’ expectations of hotel servicequality. The results of the quantitative assessment of perceivedservice quality may provide some insights on how customers ratethe service quality of a particular hotel. Thus, the findings can beused as a guide for hotel managers to improve the crucial qualityattributes and enhance service quality and business performance.

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

Science.gov (United States)

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

2017-12-01

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

Some free boundary problems in potential flow regime usinga based level set method

Energy Technology Data Exchange (ETDEWEB)

Garzon, M.; Bobillo-Ares, N.; Sethian, J.A.

2008-12-09

Recent advances in the field of fluid mechanics with moving fronts are linked to the use of Level Set Methods, a versatile mathematical technique to follow free boundaries which undergo topological changes. A challenging class of problems in this context are those related to the solution of a partial differential equation posed on a moving domain, in which the boundary condition for the PDE solver has to be obtained from a partial differential equation defined on the front. This is the case of potential flow models with moving boundaries. Moreover the fluid front will possibly be carrying some material substance which will diffuse in the front and be advected by the front velocity, as for example the use of surfactants to lower surface tension. We present a Level Set based methodology to embed this partial differential equations defined on the front in a complete Eulerian framework, fully avoiding the tracking of fluid particles and its known limitations. To show the advantages of this approach in the field of Fluid Mechanics we present in this work one particular application: the numerical approximation of a potential flow model to simulate the evolution and breaking of a solitary wave propagating over a slopping bottom and compare the level set based algorithm with previous front tracking models.

Effect of van der Waals interactions on the structural and binding properties of GaSe

Energy Technology Data Exchange (ETDEWEB)

Sarkisov, Sergey Y., E-mail: sarkisov@mail.tsu.ru [Tomsk State University, Lenin Avenue 36, 634050 Tomsk (Russian Federation); Kosobutsky, Alexey V., E-mail: kosobutsky@kemsu.ru [Tomsk State University, Lenin Avenue 36, 634050 Tomsk (Russian Federation); Kemerovo State University, Krasnaya 6, 650043 Kemerovo (Russian Federation); Shandakov, Sergey D. [Kemerovo State University, Krasnaya 6, 650043 Kemerovo (Russian Federation)

2015-12-15

The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Se bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.

Science.gov (United States)

Piotrowski, Maurício J; Piquini, Paulo; Cândido, Ladir; Da Silva, Juarez L F

2011-10-14

The crystalline structure of transition-metals (TM) has been widely known for several decades, however, our knowledge on the atomic structure of TM clusters is still far from satisfactory, which compromises an atomistic understanding of the reactivity of TM clusters. For example, almost all density functional theory (DFT) calculations for TM clusters have been based on local (local density approximation--LDA) and semilocal (generalized gradient approximation--GGA) exchange-correlation functionals, however, it is well known that plain DFT fails to correct the self-interaction error, which affects the properties of several systems. To improve our basic understanding of the atomic and electronic properties of TM clusters, we report a DFT study within two nonlocal functionals, namely, the hybrid HSE (Heyd, Scuseria, and Ernzerhof) and GGA+U functionals, of the structural and electronic properties of the Co(13), Rh(13), and Hf(13) clusters. For Co(13) and Rh(13), we found that improved exchange-correlation functionals decrease the stability of open structures such as the hexagonal bilayer (HBL) and double simple-cubic (DSC) compared with the compact icosahedron (ICO) structure, however, DFT-GGA, DFT-GGA+U, and DFT-HSE yield very similar results for Hf(13). Thus, our results suggest that the DSC structure obtained by several plain DFT calculations for Rh(13) can be improved by the use of improved functionals. Using the sd hybridization analysis, we found that a strong hybridization favors compact structures, and hence, a correct description of the sd hybridization is crucial for the relative energy stability. For example, the sd hybridization decreases for HBL and DSC and increases for ICO in the case of Co(13) and Rh(13), while for Hf(13), the sd hybridization decreases for all configurations, and hence, it does not affect the relative stability among open and compact configurations.

EFFECT OF GOLD PRICE VOLATILITY ON STOCK RETURNS:EXAMPLE OF TURKEY

Directory of Open Access Journals (Sweden)

Filiz YILDIZ CONTUK

2013-01-01

Full Text Available This study analyzes the effect of fluctuations in gold prices on ISE 100 indexusing daily prices and the index data from 01.01.2009 to 31.12.2012. The rawdata has been converted into earningsyields and analyzed. The study firstdetermines whether or not the use of aGARCH model would beappropriate usinga heteroskedasticity test. The test resultsshow that there was an ARCH effect inboth variables, and that GARCH modeling could be used. The results obtainedfrom MGARCH modeling show that gold and stock exchange yields have beenaffected both by their own shocks and by shocks of each other

Modelling the Transport Process in Marine Container Technology

Directory of Open Access Journals (Sweden)

Serđo Kos

2003-01-01

Full Text Available The paper introduces a mathematical problem that occursin marine container technology when programming the transportof a beforehand established number of ISO containers effectedby a full container ship from several ports of departure toseveral ports of destination at the minimum distance (time innavigation or at minimum transport costs. The application ofthe proposed model may have an effect on cost reduction incontainer transport thereby improving the operation process inmarine transport technology. The model has been tested by usinga numerical example with real data. In particular, it describesthe application of the dual variables in the analysis ofoptimum solution.

Hybrid-DFT  +  V w method for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide.

Science.gov (United States)

Ivády, Viktor; Gali, Adam; Abrikosov, Igor A

2017-11-15

Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT  +  V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT  +  V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA  +  U, and therefore allowing for a demonstration of the advantages of the proposed scheme.

X-ray magnetic circular dichroism in d and f ferromagnetic materials: recent theoretical progress. Part II

International Nuclear Information System (INIS)

Antonov, V.N.; Shpak, A.P.; Yares'ko, A.N.

2008-01-01

The present state of theoretical understanding of the x-ray magnetic circular dichroism (XMCD) of 4f and 5f compounds is reviewed. Energy band theory based upon the local spin-density approximation (LSDA) describes the XMCD spectra of transition metal compounds with high accuracy. However, the LSDA does not suffice for lanthanide compounds which have a correlated 4f shell. A satisfactory description of the XMCD spectra could be obtained by using a generalization of the LSDA, in which explicitly f electron Coulomb correlations are taken into account (LSDA+U approach). As examples of this group we consider the compound GdN. We also consider uranium 5f compounds. In those compounds where the 5f electrons are rather delocalized, the LSDA describes the XMCD spectra reasonably well. As an example of this group we consider UFe 2 . Particular differences occur for uranium compounds in which the 5f electrons are neither delocalized nor localized, but more or less semilocalized. Typical examples are UXAl (X=Co, Rh, and Pt), and UX (X=S, Se, Te). However, the semilocalized 5f's are not inert, but their interaction with conduction electrons plays an important role. We also consider the electronic structure and XMCD spectra of the heavy-fermion compounds UPt 3 , URu 2 Si 2 , UPd 2 Al 3 , UNi 2 Al 3 , and UBe 13 , where the degree of the 5f localization is increased in comparison with other uranium compounds. The electronic structure and XMCD spectra of UGe 2 which possesses simultaneously ferromagnetism and superconductivity also presented. Recently achieved improvements for describing 5f compounds are discussed

Study of Alkylthiolate Self-assembled Monolayers on Au(111) Using a Semilocal meta-GGA Density Functional

DEFF Research Database (Denmark)

Ferrighi, Lara; Pan, Yun-xiang; Grönbeck, Henrik

2012-01-01

We present a density functional theory study of the structure and stability of self-assembled monolayers (SAMs) of alkylthiolate on Au(111) as a function of the alkyl chain length. The most favorable structure of the SAMs involves an RS–Au–SR complex (S being sulfur, R being an alkyl chain) forme....... In particular, the use of M06-L yields an increased stability of the SAMs with increasing alkyl chain length and an increased attractive interaction between RS–Au–SR complexes at shorter distances....... through sandwiching one Au adatom by two alkylthiolates (RSs). Comparing a generalized gradient (GGA-PBE) and a meta-GGA (MGGA-M06-L) exchange-correlation functional we find that only the meta-GGA functional predicts the experimentally observed attractive intermolecular interactions within the SAMs...

Long-range-corrected Rung 3.5 density functional approximations

Science.gov (United States)

Janesko, Benjamin G.; Proynov, Emil; Scalmani, Giovanni; Frisch, Michael J.

2018-03-01

Rung 3.5 functionals are a new class of approximations for density functional theory. They provide a flexible intermediate between exact (Hartree-Fock, HF) exchange and semilocal approximations for exchange. Existing Rung 3.5 functionals inherit semilocal functionals' limitations in atomic cores and density tails. Here we address those limitations using range-separated admixture of HF exchange. We present three new functionals. LRC-ωΠLDA combines long-range HF exchange with short-range Rung 3.5 ΠLDA exchange. SLC-ΠLDA combines short- and long-range HF exchange with middle-range ΠLDA exchange. LRC-ωΠLDA-AC incorporates a combination of HF, semilocal, and Rung 3.5 exchange in the short range, based on an adiabatic connection. We test these in a new Rung 3.5 implementation including up to analytic fourth derivatives. LRC-ωΠLDA and SLC-ΠLDA improve atomization energies and reaction barriers by a factor of 8 compared to the full-range ΠLDA. LRC-ωΠLDA-AC brings further improvement approaching the accuracy of standard long-range corrected schemes LC-ωPBE and SLC-PBE. The new functionals yield highest occupied orbital energies closer to experimental ionization potentials and describe correctly the weak charge-transfer complex of ethylene and dichlorine and the hole-spin distribution created by an Al defect in quartz. This study provides a framework for more flexible range-separated Rung 3.5 approximations.

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

KAUST Repository

Kö rzdö rfer, Thomas; Bredas, Jean-Luc

2014-01-01

-band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation

Scalar 3-point functions in CFT: renormalisation, beta functions and anomalies

Science.gov (United States)

Bzowski, Adam; McFadden, Paul; Skenderis, Kostas

2016-03-01

We present a comprehensive discussion of renormalisation of 3-point functions of scalar operators in conformal field theories in general dimension. We have previously shown that conformal symmetry uniquely determines the momentum-space 3-point functions in terms of certain integrals involving a product of three Bessel functions (triple- K integrals). The triple- K integrals diverge when the dimensions of operators satisfy certain relations and we discuss how to obtain renormalised 3-point functions in all cases. There are three different types of divergences: ultralocal, semilocal and nonlocal, and a given divergent triple- K integral may have any combination of them. Ultralocal divergences may be removed using local counterterms and this results in new conformal anomalies. Semilocal divergences may be removed by renormalising the sources, and this results in CFT correlators that satisfy Callan-Symanzik equations with beta functions. In the case of non-local divergences, it is the triple- K representation that is singular, not the 3-point function. Here, the CFT correlator is the coefficient of the leading nonlocal singularity, which satisfies all the expected conformal Ward identities. Such correlators exhibit enhanced symmetry: they are also invariant under dual conformal transformations where the momenta play the role of coordinates. When both anomalies and beta functions are present the correlators exhibit novel analytic structure containing products of logarithms of momenta. We illustrate our discussion with numerous examples, including free field realisations and AdS/CFT computations.

Metal-insulator transition at the LaAlO3/SrTiO3 interface revisited: A hybrid functional study

KAUST Repository

Cossu, Fabrizio; Eyert, V.; Schwingenschlö gl, Udo

2013-01-01

We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid

Two species of vortices in massive gauged non-linear sigma models

International Nuclear Information System (INIS)

Alonso-Izquierdo, A.; Fuertes, W. García; Guilarte, J. Mateos

2015-01-01

Non-linear sigma models with scalar fields taking values on ℂℙ"n complex manifolds are addressed. In the simplest n=1 case, where the target manifold is the S"2 sphere, we describe the scalar fields by means of stereographic maps. In this case when the U(1) symmetry is gauged and Maxwell and mass terms are allowed, the model accommodates stable self-dual vortices of two kinds with different energies per unit length and where the Higgs field winds at the cores around the two opposite poles of the sphere. Allowing for dielectric functions in the magnetic field, similar and richer self-dual vortices of different species in the south and north charts can be found by slightly modifying the potential. Two different situations are envisaged: either the vacuum orbit lies on a parallel in the sphere, or one pole and the same parallel form the vacuum orbit. Besides the self-dual vortices of two species, there exist BPS domain walls in the second case. Replacing the Maxwell contribution of the gauge field to the action by the second Chern-Simons secondary class, only possible in (2+1)-dimensional Minkowski space-time, new BPS topological defects of two species appear. Namely, both BPS vortices and domain ribbons in the south and the north charts exist because the vacuum orbit consits of the two poles and one parallel. Formulation of the gauged ℂℙ"2 model in a reference chart shows a self-dual structure such that BPS semi-local vortices exist. The transition functions to the second or third charts break the U(1)×SU(2) semi-local symmetry, but there is still room for standard self-dual vortices of the second species. The same structures encompassing N complex scalar fields are easily generalized to gauged ℂℙ"N models.

Two species of vortices in massive gauged non-linear sigma models

Energy Technology Data Exchange (ETDEWEB)

Alonso-Izquierdo, A. [Departamento de Matemática Aplicada, Universidad de Salamanca,Facultad de Ciencias Agrarias y Ambientales, Av. Filiberto Villalobos 119, E-37008 Salamanca (Spain); Fuertes, W. García [Departamento de Física, Universidad de Oviedo, Facultad de Ciencias, Calle Calvo Sotelo s/n, E-33007 Oviedo (Spain); Guilarte, J. Mateos [Departamento de Física Fundamental, Universidad de Salamanca, Facultad de Ciencias, Plaza de la Merced, E-37008 Salamanca (Spain)

2015-02-23

Non-linear sigma models with scalar fields taking values on ℂℙ{sup n} complex manifolds are addressed. In the simplest n=1 case, where the target manifold is the S{sup 2} sphere, we describe the scalar fields by means of stereographic maps. In this case when the U(1) symmetry is gauged and Maxwell and mass terms are allowed, the model accommodates stable self-dual vortices of two kinds with different energies per unit length and where the Higgs field winds at the cores around the two opposite poles of the sphere. Allowing for dielectric functions in the magnetic field, similar and richer self-dual vortices of different species in the south and north charts can be found by slightly modifying the potential. Two different situations are envisaged: either the vacuum orbit lies on a parallel in the sphere, or one pole and the same parallel form the vacuum orbit. Besides the self-dual vortices of two species, there exist BPS domain walls in the second case. Replacing the Maxwell contribution of the gauge field to the action by the second Chern-Simons secondary class, only possible in (2+1)-dimensional Minkowski space-time, new BPS topological defects of two species appear. Namely, both BPS vortices and domain ribbons in the south and the north charts exist because the vacuum orbit consits of the two poles and one parallel. Formulation of the gauged ℂℙ{sup 2} model in a reference chart shows a self-dual structure such that BPS semi-local vortices exist. The transition functions to the second or third charts break the U(1)×SU(2) semi-local symmetry, but there is still room for standard self-dual vortices of the second species. The same structures encompassing N complex scalar fields are easily generalized to gauged ℂℙ{sup N} models.

Optoelectronics and defect levels in hydroxyapatite by first-principles

Science.gov (United States)

Avakyan, Leon A.; Paramonova, Ekaterina V.; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S.; Bugaev, Lusegen A.

2018-04-01

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

Zero-modes of non-Abelian solitons in three-dimensional gauge theories

International Nuclear Information System (INIS)

Eto, Minoru; Gudnason, Sven Bjarke

2011-01-01

We study non-Abelian solitons of the Bogomol'nyi type in N=2 (d = 2 + 1) supersymmetric Chern-Simons (CS) and Yang-Mills (YM) theory with a generic gauge group. In CS theory, we find topological, non-topological and semi-local (non-)topological vortices of non-Abelian kinds in unbroken, broken and partially broken vacua. We calculate the number of zero-modes using an index theorem and then we apply the moduli matrix formalism to realize the moduli parameters. For the topological solitons we exhaust all the moduli while we study several examples of the non-topological and semi-local solitons. We find that the zero-modes of the topological solitons are governed by the moduli matrix H 0 only and those of the non-topological solitons are governed by both H 0 and the gauge invariant field Ω. We prove local uniqueness of the master equation in the YM case and finally compare all results between the CS and YM theories.

Higher-accuracy van der Waals density functional

DEFF Research Database (Denmark)

Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu

2010-01-01

We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy...

Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

Energy Technology Data Exchange (ETDEWEB)

Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [School of Physics and Electronic Sciences, Guizhou Education University, Guiyang 550018 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China); Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China)

2016-07-07

The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.

Rationalization of the Hubbard U parameter in CeOx from first principles: Unveiling the role of local structure in screening

International Nuclear Information System (INIS)

Lu, Deyu; Liu, Ping

2014-01-01

The density functional theory (DFT)+U method has been widely employed in theoretical studies on various ceria systems to correct the delocalization bias in local and semi-local DFT functionals with moderate computational cost. We present a systematic and quantitative study, aiming to gain better understanding of the dependence of Hubbard U on the local atomic arrangement. To rationalize the Hubbard U of Ce 4f, we employed the first principles linear response method to compute Hubbard U for Ce in ceria clusters, bulks, and surfaces. We found that the Hubbard U varies in a wide range from 4.3 eV to 6.7 eV, and exhibits a strong correlation with the Ce coordination number and Ce–O bond lengths, rather than the Ce 4f valence state. The variation of the Hubbard U can be explained by the changes in the strength of local screening due to O → Ce intersite transitions

B97-3c: A revised low-cost variant of the B97-D density functional method

Science.gov (United States)

Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas; Grimme, Stefan

2018-02-01

A revised version of the well-established B97-D density functional approximation with general applicability for chemical properties of large systems is proposed. Like B97-D, it is based on Becke's power-series ansatz from 1997 and is explicitly parametrized by including the standard D3 semi-classical dispersion correction. The orbitals are expanded in a modified valence triple-zeta Gaussian basis set, which is available for all elements up to Rn. Remaining basis set errors are mostly absorbed in the modified B97 parametrization, while an established atom-pairwise short-range potential is applied to correct for the systematically too long bonds of main group elements which are typical for most semi-local density functionals. The new composite scheme (termed B97-3c) completes the hierarchy of "low-cost" electronic structure methods, which are all mainly free of basis set superposition error and account for most interactions in a physically sound and asymptotically correct manner. B97-3c yields excellent molecular and condensed phase geometries, similar to most hybrid functionals evaluated in a larger basis set expansion. Results on the comprehensive GMTKN55 energy database demonstrate its good performance for main group thermochemistry, kinetics, and non-covalent interactions, when compared to functionals of the same class. This also transfers to metal-organic reactions, which is a major area of applicability for semi-local functionals. B97-3c can be routinely applied to hundreds of atoms on a single processor and we suggest it as a robust computational tool, in particular, for more strongly correlated systems where our previously published "3c" schemes might be problematic.

R-parity violation in F-theory

Energy Technology Data Exchange (ETDEWEB)

Romão, Miguel Crispim [Physics and Astronomy, University of Southampton,SO17 1BJ Southampton (United Kingdom); Karozas, Athanasios [Physics Department, Theory Division, Ioannina University,GR-45110 Ioannina (Greece); King, Stephen F. [Physics and Astronomy, University of Southampton,SO17 1BJ Southampton (United Kingdom); Leontaris, George K. [Physics Department, Theory Division, Ioannina University,GR-45110 Ioannina (Greece); Meadowcroft, Andrew K. [Physics and Astronomy, University of Southampton,SO17 1BJ Southampton (United Kingdom)

2016-11-14

We discuss R-parity violation (RPV) in semi-local and local F-theory constructions. We first present a detailed analysis of all possible combinations of RPV operators arising from semi-local F-theory spectral cover constructions, assuming an SU(5) GUT. We provide a classification of all possible allowed combinations of RPV operators originating from operators of the form 10⋅5̄⋅5̄, including the effect of U(1) fluxes with global restrictions. We then relax the global constraints and perform explicit computations of the bottom/tau and RPV Yukawa couplings, at an SO(12) local point of enhancement in the presence of general fluxes subject only to local flux restrictions. We compare our results to the experimental limits on each allowed RPV operator, and show that operators such as LLe{sup c}, LQd{sup c} and u{sup c}d{sup c}d{sup c} may be present separately within current bounds, possibly on the edge of observability, suggesting lepton number violation or neutron-antineutron oscillations could constrain F-theory models.

Rationalization of the Hubbard U parameter in CeO{sub x} from first principles: Unveiling the role of local structure in screening

Energy Technology Data Exchange (ETDEWEB)

Lu, Deyu, E-mail: dlu@bnl.gov, E-mail: pingliu3@bnl.gov; Liu, Ping, E-mail: dlu@bnl.gov, E-mail: pingliu3@bnl.gov [Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973 (United States)

2014-02-28

The density functional theory (DFT)+U method has been widely employed in theoretical studies on various ceria systems to correct the delocalization bias in local and semi-local DFT functionals with moderate computational cost. We present a systematic and quantitative study, aiming to gain better understanding of the dependence of Hubbard U on the local atomic arrangement. To rationalize the Hubbard U of Ce 4f, we employed the first principles linear response method to compute Hubbard U for Ce in ceria clusters, bulks, and surfaces. We found that the Hubbard U varies in a wide range from 4.3 eV to 6.7 eV, and exhibits a strong correlation with the Ce coordination number and Ce–O bond lengths, rather than the Ce 4f valence state. The variation of the Hubbard U can be explained by the changes in the strength of local screening due to O → Ce intersite transitions.

APPLICATION OF STIMULUS & RESPONSE MODEL TO IMPULSE BUYING BEHAVIOR OF ALGERIAN CONSUMERS

Directory of Open Access Journals (Sweden)

Amel Graa

2012-02-01

Full Text Available This paper investigates the influence of situational factors on the impulse buying behavior usinga Mehrabian and Russell's (1974 framework (Stimulus & response model. The results suggest thata consumer's emotions can be a mediating factor in the impulse purchase process. In this study, weidentify and explore how situational factors and emotional states may influence various dimensionsof impulse purchase behavior of Algerian shoppers. By tapping the responses of 687 consumers inthe area of Algeria’ west, we obtain that there is a positive relationship between independent anddependent variables.According to the results, pleasure was associated with design, whereas arousal was associatedwith perception of crowding, but dominance was linked to time spent in the store. Retailers can takethese findings to maintain trained their employees and provide adequate signs and best environmentwhenever some relocation of products took place.

Perceptions of Self-Testing for Chlamydia: Understanding and Predicting Self-Test Use.

Science.gov (United States)

Powell, Rachael; Pattison, Helen M; Marriott, John F

2016-05-10

Self-testing technology allows people to test themselves for chlamydia without professional support. This may result in reassurance and wider access to chlamydia testing, but anxiety could occur on receipt of positive results. This study aimed to identify factors important in understanding self-testing for chlamydia outside formal screening contexts, to explore the potential impacts of self-testing on individuals, and to identify theoretical constructs to form a Framework for future research and intervention development. Eighteen university students participated in semi-structured interviews; eleven had self-tested for chlamydia. Data were analysed thematically usingaFrameworkapproach. Perceivedbenefitsofself-testingincludeditsbeingconvenient, anonymousandnotrequiringphysicalexamination. Therewasconcernabouttestaccuracyandsome participants lacked confidence in using vulvo-vaginal swabs. While some participants expressed concern about the absence of professional support, all said they would seek help on receiving a positive result. Factors identified in Protection Motivation Theory and the Theory of Planned Behaviour, such as response efficacy and self-efficacy, were found to be highly salient to participants in thinking about self-testing. These exploratory findings suggest that self-testing independentlyofformalhealthcaresystemsmaynomorenegativelyimpactpeoplethanbeingtested by health care professionals. Participants' perceptions about self-testing behaviour were consistent with psychological theories. Findings suggest that interventions which increase confidence in using self-tests and that provide reassurance of test accuracy may increase self-test intentions.

Electronic and atomic structure of complex defects in Al- and Ga-highly doped ZnO films

Energy Technology Data Exchange (ETDEWEB)

Menéndez-Proupin, Eduardo [Instituto de Energía Solar, Universidad Politécnica de Madrid (UPM), Ciudad Universitaria, 28040 Madrid (Spain); Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, 780-0003 Ñuñoa, Santiago (Chile); Palacios, Pablo, E-mail: pablo.palacios@upm.es [Instituto de Energía Solar, Universidad Politécnica de Madrid (UPM), Ciudad Universitaria, 28040 Madrid (Spain); Dpt. FAIAN, E.T.S.I. Aeronáutica y del Espacio, UPM, Pz. Cardenal Cisneros 3, 28040 Madrid (Spain); Wahnón, Perla [Instituto de Energía Solar, Universidad Politécnica de Madrid (UPM), Ciudad Universitaria, 28040 Madrid (Spain); Dpt. TFO, E.T.S.I. Telecomunicación, UPM, Ciudad Universitaria, 28040 Madrid (Spain)

2015-06-15

Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopic behavior of both systems. Substitutional doping in Ga–ZnO explain the metallic behavior of the electrical properties. Complexes of interstitial oxygen with substitutional Ga can behave as acceptor and cause partial compensation, as well as gap states below the conduction band minimum as observed in photoemission experiments. Zn vacancies can also act as compensating acceptors. On the other hand, the semiconducting behavior of Al–ZnO and the small variation in the optical gap compared with pure ZnO, can be explained by almost complete compensation between acceptor Zn vacancies and substitutional Al donors. Interstitial Al can also be donor levels and can be the origin of the small band observed in photoemission experiments below the Fermi level. Combinations of substitutional Al with interstitial oxygen can act simultaneously as compensating acceptor and generator of the mentioned photoemission band. The theoretical calculations have been done using density functional theory (DFT) within the generalized gradient approximation with on-site Coulomb interaction. In selected cases, DFT calculations with semilocal-exact exchange hybrid functionals have been performed. Results explain photoelectron spectra of Ga–ZnO and Al–ZnO at the corresponding doping levels. - Highlights: • Defects in Ga- and Al-heavy-doped ZnO films are studied by quantum calculations. • Defects compatible with electrical, optical, and HAXPES spectra are proposed. • Doping efficiency is reduced by Zn vacancies and O interstitials. • HAXPES bands near the Fermi level are induced by Al{sub i}, and complexes Ga{sub Zn}-O{sub i}, and Al{sub Zn}-O{sub i}.

Random phase approximation applied to solids, molecules, and graphene-metal interfaces

DEFF Research Database (Denmark)

Olsen, Thomas; Thygesen, Kristian S.

2013-01-01

The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy for short-range interactions making the RPA superior...... to semilocal and hybrid functionals in systems dominated by weak van der Waals or mixed covalent-dispersive interactions. In this work, we present plane-wave-based RPA calculations for a broad collection of systems with bond types ranging from strong covalent to van der Waals. Our main result is the RPA...... the RPA captures both the weak covalent and dispersive forces, which are equally important for these systems. We benchmark our implementation in the GPAW electronic structure code by calculating cohesive energies of graphite and a range of covalently bonded solids and molecules as well as the dissociation...

Chaotic time series. Part II. System Identification and Prediction

Directory of Open Access Journals (Sweden)

Bjørn Lillekjendlie

1994-10-01

Full Text Available This paper is the second in a series of two, and describes the current state of the art in modeling and prediction of chaotic time series. Sample data from deterministic non-linear systems may look stochastic when analysed with linear methods. However, the deterministic structure may be uncovered and non-linear models constructed that allow improved prediction. We give the background for such methods from a geometrical point of view, and briefly describe the following types of methods: global polynomials, local polynomials, multilayer perceptrons and semi-local methods including radial basis functions. Some illustrative examples from known chaotic systems are presented, emphasising the increase in prediction error with time. We compare some of the algorithms with respect to prediction accuracy and storage requirements, and list applications of these methods to real data from widely different areas.

Multi-fidelity machine learning models for accurate bandgap predictions of solids

International Nuclear Information System (INIS)

Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

2016-01-01

Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelity quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.

Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups.

Science.gov (United States)

McNellis, Erik R; Bronner, Christopher; Meyer, Jörg; Weinelt, Martin; Tegeder, Petra; Reuter, Karsten

2010-06-28

We present large-scale density-functional theory (DFT) calculations and temperature programmed desorption measurements to characterize the structural, energetic and vibrational properties of the functionalized molecular switch 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) adsorbed at Au(111). Particular emphasis is placed on exploring the accuracy of the semi-empirical dispersion correction approach to semi-local DFT (DFT-D) in accounting for the substantial van der Waals component in the surface bonding. In line with previous findings for benzene and pure azobenzene at coinage metal surfaces, DFT-D significantly overbinds the molecule, but seems to yield an accurate adsorption geometry as far as can be judged from the experimental data. Comparing the trans adsorption geometry of TBA and azobenzene at Au(111) reveals a remarkable insensitivity of the structural and vibrational properties of the -N[double bond, length as m-dash]N- moiety. This questions the established view of the role of the bulky tert-butyl-spacer groups for the switching of TBA in terms of a mere geometric decoupling of the photochemically active diazo-bridge from the gold substrate.

Assessment of density-functional approximations: Long-range correlations and self-interaction effects

International Nuclear Information System (INIS)

Jung, J.; Alvarellos, J.E.; Garcia-Gonzalez, P.; Godby, R.W.

2004-01-01

The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles

Perceptions of Self-Testing for Chlamydia: Understanding and Predicting Self-Test Use

Directory of Open Access Journals (Sweden)

Rachael Powell

2016-05-01

Full Text Available Background: Self-testing technology allows people to test themselves for chlamydia without professional support. This may result in reassurance and wider access to chlamydia testing, but anxiety could occur on receipt of positive results. This study aimed to identify factors important in understanding self-testing for chlamydia outside formal screening contexts, to explore the potential impacts of self-testing on individuals, and to identify theoretical constructs to form a Framework for future research and intervention development. Methods: Eighteen university students participated in semi-structured interviews; eleven had self-tested for chlamydia. Data were analysed thematically usingaFrameworkapproach. Results: Perceivedbenefitsofself-testingincludeditsbeingconvenient, anonymousandnotrequiringphysicalexamination. Therewasconcernabouttestaccuracyandsome participants lacked confidence in using vulvo-vaginal swabs. While some participants expressed concern about the absence of professional support, all said they would seek help on receiving a positive result. Factors identified in Protection Motivation Theory and the Theory of Planned Behaviour, such as response efficacy and self-efficacy, were found to be highly salient to participants in thinking about self-testing. Conclusions: These exploratory findings suggest that self-testing independentlyofformalhealthcaresystemsmaynomorenegativelyimpactpeoplethanbeingtested by health care professionals. Participants’ perceptions about self-testing behaviour were consistent with psychological theories. Findings suggest that interventions which increase confidence in using self-tests and that provide reassurance of test accuracy may increase self-test intentions.

Effect of sintering temperature on the morphology and mechanical properties of PTFE membranes as a base substrate for proton exchange membrane

Directory of Open Access Journals (Sweden)

Nor Aida Zubir

2002-11-01

Full Text Available This paper reports the development of PTFE membranes as the base substrates for producing proton exchange membrane by using radiation-grafting technique. An aqueous dispersion of PTFE, which includes sodium benzoate, is cast in order to form suitable membranes. The casting was done by usinga pneumatically controlled flat sheet membrane-casting machine. The membrane is then sintered to fuse the polymer particles and cooled. After cooling process, the salt crystals are leached from the membrane by dissolution in hot bath to leave a microporous structure, which is suitable for such uses as a filtration membrane or as a base substrate for radiation grafted membrane in PEMFC. The effects of sintering temperature on the membrane morphology and tensile strength were investigated at 350oC and 385oC by using scanning electron microscopy (SEM and EX 20, respectively. The pore size and total void space are significantly smaller at higher sintering temperature employed with an average pore diameter of 11.78 nm. The tensile strength and tensile strain of sintered PTFE membrane at 385oC are approximately 19.02 + 1.46 MPa and 351.04 + 23.13 %, respectively. These results were indicated at 385oC, which represents significant improvements in tensile strength and tensile strain, which are nearly twice those at 350oC.

Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

OpenAIRE

Ren, Xinguo; Rinke, Patrick; Tkatchenko, Alexandre; Scheffler, Matthias

2010-01-01

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice-evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals-leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior ca...

A smooth generalized Newton method for a class of non-smooth equations

International Nuclear Information System (INIS)

Uko, L. U.

1995-10-01

This paper presents a Newton-type iterative scheme for finding the zero of the sum of a differentiable function and a multivalued maximal monotone function. Local and semi-local convergence results are proved for the Newton scheme, and an analogue of the Kantorovich theorem is proved for the associated modified scheme that uses only one Jacobian evaluation for the entire iteration. Applications in variational inequalities are discussed, and an illustrative numerical example is given. (author). 24 refs

A nonabelian particle–vortex duality

Directory of Open Access Journals (Sweden)

Jeff Murugan

2016-02-01

Full Text Available We define a nonabelian particle–vortex duality as a 3-dimensional analogue of the usual 2-dimensional worldsheet nonabelian T-duality. The transformation is defined in the presence of a global SU(2 symmetry and, although derived from a string theoretic setting, we formulate it generally. We then apply it to so-called “semilocal strings” in an SU(2G×U(1L gauge theory, originally discovered in the context of cosmic string physics.

Thesis for being entitled to lead research work

International Nuclear Information System (INIS)

Muller, F.

2004-11-01

The study of the properties of clay minerals such as the di-octahedral phyllosilicates requires a multi-scale analysis of their features. The results that are presented here concern both the local scale (intern structure organisation of the sheet and the cation-sheet interaction) and the semi-local scale featuring the sheet piling up. Various investigation means have been used: X-ray and infra-red absorption, X-ray diffraction, small angle X-ray scattering, electron diffraction on selected spots and adequate simulation methods. The firs part is dedicated to order-disorder relationship in the organization of major octahedral cations (Al, Fe, Mg). The cation distribution is not due to random but is organized in domains that can be mono-cationic (Fe or Al) or mixed, in the latter case the trend is to promote the mixing of charges losses. The second part is devoted to the study of structure transformations induced by thermal and hydro-thermal treatments. Models for the cationic migration inside octahedral layers are proposed to explain structural changes. The composition and cationic distribution of octahedral layers play an important role in the process. In the case of smectite, treatments are responsible for the increase of disorder in the sheet distribution and for the decrease in hydration properties of some sheets

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

International Nuclear Information System (INIS)

Zhou, Yongxi; Ernzerhof, Matthias; Bahmann, Hilke

2015-01-01

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials

Prevention of White-Collar Crime by Knowledge and Learning in Business Organizations: An Empirical Study of Chief Financial Officer Management

Directory of Open Access Journals (Sweden)

Hans Solli-Soether

2012-01-01

Full Text Available Knowledge and learning are important in combating financial crime generallyand white-collar crime in particular. The purpose of this research is to generateinsights into prevention approaches in practice that may reflect on acontingent approach. The five hundred largest business companies in termsof annual turnover were identified in Norway for our empirical study of whitecollarcrime. A paper letter was mailed to the chief financial officer (CFOasking him or her to fill in the questionnaire to be found on a web site usinga password found in the letter. The open-ended question in the questionnaireto CFOs about prevention of white-collar crime was formulated as follows:How can white-collar crime best be prevented in your company? Survey resultsindicate an even distribution of respondents emphasizing control and respondentsemphasizing influence. This empirical research steps back from manybest practice articles and provides insights into preferences of chief financialofficers on how to prevent white-collar crime in the company.

Pocket PC-based portable gamma-ray spectrometer

Directory of Open Access Journals (Sweden)

Kamontip Ploykrachang

2011-04-01

Full Text Available A portable gamma-ray spectrometer based on a Pocket PC has been developed. A 12-bit pipeline analog-to-digitalconverter (ADC associated with an implemented pulse height histogram function on field programmable gate array (FPGAoperating at 15 MHz is employed for pulse height analysis from built-in pulse amplifier. The system, which interfaces withthe Pocket PC via an enhanced RS-232 serial port under the microcontroller facilitation, is utilized for spectrum acquisition,display and analysis. The pulse height analysis capability of the system was tested and it was found that the ADC integralnonlinearity of ±0.45% was obtained with the throughput rate at 160 kcps. The overall system performance was tested usinga PIN photodiode-CsI(Tl crystal coupled scintillation detector and gamma standard radioactive sources of Cs-137 andCo-60. Low cost and the compact system size as a result of the implemented logical function are also discussed.

Prediction ofWater Quality Parameters (NO3, CL in Karaj Riverby Usinga Combinationof Wavelet Neural Network, ANN and MLRModels

Directory of Open Access Journals (Sweden)

T. Rajaee

2016-10-01

Full Text Available IntroductionThe water quality is an issue of ongoing concern. Evaluation of the quantity and quality of running waters is considerable in hydro-environmental management.The prediction and control of the quality of Karaj river water, as one of the important needed water supply sources of Tehran, possesses great importance. In this study, Performance of Artificial Neural Network (ANN, Wavelet Neural Network combination (WANN and multi linear regression (MLR models, to predict next month the Nitrate (NO3 and Chloride (CL ions of "gate ofBylaqan sluice" station located in Karaj River has been evaluated. Materials and MethodsIn this research two separate ANN models for prediction of NO3 and CL has been expanded. Each one of the parameters for prediction (NO3 / CL has been put related to the past amounts of the same time series (NO3 / CL and its amounts of Q in past months.From astatisticalperiod of10yearswas usedforthe input of the models. Hence 80% of entire data from (96 initial months of data as training set, next 10% of data (12 months and 10% of the end of time series (terminal 12 months were considered as for validation and test of the models, respectively. In WANNcombination model, the real monthly observed time series of river discharge (Q and mentioned qualityparameters(NO3 / CL were decomposed to some sub-time series at different levels by wavelet analysis.Then the decomposed quality parameters to predict and Q time series were used at different levels as inputs to the ANN technique for predicting one-step-ahead Nitrate and Chloride. These time series play various roles in the original time series and the behavior of each is distinct, so the contribution to the original time series varies from each other. In addition, prediction of high NO3 and CL values greater than mean of data that have great importancewere investigated by the models. The capability of the models was evaluated by Coefficient of Efficiency (E and the Root Mean Square Error (RMSE.An efficiency of one corresponds to an accurate match of forecasted data to the observed data. RMSE indicates the discrepancy between the observed and predicted values Results Discussion The results indicates that the accuracy and the ability of hybrid model of wavelet neural network had been better than the other two modes; so that hybrid model of Wavelet artificial neural network was able the improve the rate of RMSE for Nitrate ions in comparison with ANN and MLR models respectively, amounting to 30.13% and 71.89%, for chloride ion as much as 31.3% and 57.1%. In the WANN model increasing the decomposition level, in level 1 to Level 3, increases the model’s performance, but increasing the decomposition level, in levels over Level 3, decreases the model’s efficiency, because high decomposition levels lead to a large number of parameters with complex nonlinear relationships in the ANN technique.The WANN model needed 1 to 7 neurons in the hidden layer for the best performance result. In prediction of high NO3 values the amount RMSE for ANN, MLR and WANN models are 1.487, 2.645 and 0.834 ppm, respectively. Also, for CL values the mentioned statistical parameter is 0.990, 3.003 and 0.188 ppm, respectively for models.The results exhibits that the combined model of WANN the forecast was better than the other two models. Conclusion Wavelet transforms provide useful decompositions of original time series, so that wavelet-transformed data improve the ability of a predicting model by capturing useful information on various resolution levels. The main advantage of this study is that only from the Q and slightly quality of parameter time series are used until the same quality of parameter in one month ahead is predicted. The purpose of entering Q time series with quality of parameter as inputs of models is analysis the efficacy of Q in the accuracy of prediction. owing of the high capability wavelet neural network in the prediction of quality parameters of river's water, this model can be convenient and fast way to be proposed for management of water quality resources and assurance from water quality monitoring results and reduction its costs.

Semi-local inversion of the geodesic ray transform in the hyperbolic plane

International Nuclear Information System (INIS)

Courdurier, Matias; Saez, Mariel

2013-01-01

The inversion of the ray transform on the hyperbolic plane has applications in geophysical exploration and in medical imaging techniques (such as electrical impedance tomography). The geodesic ray transform has been studied in more general geometries and including attenuation, but all of the available inversion formulas require knowledge of the ray transform for all the geodesics. In this paper we present a different inversion formula for the ray transform on the hyperbolic plane, which has the advantage of only requiring knowledge of the ray transform in a reduced family of geodesics. The required family of geodesics is directly related to the set where the original function is to be recovered. (paper)

Numerical simulation of two phase flows in heat exchangers

International Nuclear Information System (INIS)

Grandotto Biettoli, M.

2006-04-01

The author gives an overview of his research activity since 1981. He first gives a detailed presentation of properties and equations of two-phase flows in heat exchangers, and of their mathematical and numerical investigation: semi-local equations (mass conservation, momentum conservation and energy conservation), homogenized conservation equations (mass, momentum and enthalpy conservation, boundary conditions), equation closures, discretization, resolution algorithm, computational aspects and applications. Then, he reports the works performed in the field of turbulent flows, hyperbolic methods, low Mach methods, the Neptune project, and parallel computing

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

Science.gov (United States)

Santra, Biswajit; Klimes, Jirí; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

2013-10-21

Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water.

The complex network reliability and influential nodes

Science.gov (United States)

Li, Kai; He, Yongfeng

2017-08-01

In order to study the complex network node important degree and reliability, considering semi-local centrality, betweenness centrality and PageRank algorithm, through the simulation method to gradually remove nodes and recalculate the importance in the random network, small world network and scale-free network. Study the relationship between the largest connected component and node removed proportion, the research results show that betweenness centrality and PageRank algorithm based on the global information network are more effective for evaluating the importance of nodes, and the reliability of the network is related to the network topology.

Computer simulation of the self-sputtering of uranium

International Nuclear Information System (INIS)

Robinson, M.T.

1983-01-01

The sputtering of polycrystalline α-uranium by uranium ions of energies below 10 keV has been studied in the binary collision approximation using the computer simulation program marlowe. Satisfactory agreement of the computed sputtering yields with the small amount of available experimental data was achieved using the Moliere interatomic potential, a semilocal inelastic loss function, and a planar surface binding barrier, all with conventional parameters. The model is used to discuss low energy sputtering processes and the energy and angular distributions of the reflected primaries and the sputtered target particles

Alkane dimers interaction

DEFF Research Database (Denmark)

Ferrighi, Lara; Madsen, Georg Kent Hellerup; Hammer, Bjørk

2010-01-01

The interaction energies of a series of n-alkane dimers, from methane to decane, have been investigated with Density Functional Theory (DFT), using the MGGA-M06-L density functional. The results are compared both to the available wavefunction-based values as well as to dispersion corrected DFT...... values. The MGGA-M06-L density functional is a semi-local functional designed and has proven to provide accurate estimates of dispersion interactions for several systems at moderate computational cost. In the present application, it reproduces the trends obtained by the more expensive wavefunction...

Subsurface excitations in a metal

DEFF Research Database (Denmark)

Ray, M. P.; Lake, R. E.; Sosolik, C. E.

2009-01-01

We investigate internal hot carrier excitations in a Au thin film bombarded by hyperthermal and low energy alkali and noble gas ions. Excitations within the thin film of a metal-oxide-semiconductor device are measured revealing that ions whose velocities fall below the classical threshold given...... by the free-electron model of a metal still excite hot carriers. Excellent agreement between these results and a nonadiabatic model that accounts for the time-varying ion-surface interaction indicates that the measured excitations are due to semilocalized electrons near the metal surface....

Kinetic-energy functionals studied by surface calculations

DEFF Research Database (Denmark)

Vitos, Levente; Skriver, Hans Lomholt; Kollár, J.

1998-01-01

The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the lo...... density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities....

Computational phase diagrams of noble gas hydrates under pressure

Energy Technology Data Exchange (ETDEWEB)

Teeratchanan, Pattanasak, E-mail: s1270872@sms.ed.ac.uk; Hermann, Andreas, E-mail: a.hermann@ed.ac.uk [Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3FD (United Kingdom)

2015-10-21

We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-I{sub h}, ice-I{sub c}, ice-II, and C{sub 0} interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C{sub 0} water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C{sub 0} hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.

Communication: Random phase approximation renormalized many-body perturbation theory

International Nuclear Information System (INIS)

Bates, Jefferson E.; Furche, Filipp

2013-01-01

We derive a renormalized many-body perturbation theory (MBPT) starting from the random phase approximation (RPA). This RPA-renormalized perturbation theory extends the scope of single-reference MBPT methods to small-gap systems without significantly increasing the computational cost. The leading correction to RPA, termed the approximate exchange kernel (AXK), substantially improves upon RPA atomization energies and ionization potentials without affecting other properties such as barrier heights where RPA is already accurate. Thus, AXK is more balanced than second-order screened exchange [A. Grüneis et al., J. Chem. Phys. 131, 154115 (2009)], which tends to overcorrect RPA for systems with stronger static correlation. Similarly, AXK avoids the divergence of second-order Møller-Plesset (MP2) theory for small gap systems and delivers a much more consistent performance than MP2 across the periodic table at comparable cost. RPA+AXK thus is an accurate, non-empirical, and robust tool to assess and improve semi-local density functional theory for a wide range of systems previously inaccessible to first-principles electronic structure calculations

Nonlocal discrete regularization on weighted graphs: a framework for image and manifold processing.

Science.gov (United States)

Elmoataz, Abderrahim; Lezoray, Olivier; Bougleux, Sébastien

2008-07-01

We introduce a nonlocal discrete regularization framework on weighted graphs of the arbitrary topologies for image and manifold processing. The approach considers the problem as a variational one, which consists of minimizing a weighted sum of two energy terms: a regularization one that uses a discrete weighted p-Dirichlet energy and an approximation one. This is the discrete analogue of recent continuous Euclidean nonlocal regularization functionals. The proposed formulation leads to a family of simple and fast nonlinear processing methods based on the weighted p-Laplace operator, parameterized by the degree p of regularity, the graph structure and the graph weight function. These discrete processing methods provide a graph-based version of recently proposed semi-local or nonlocal processing methods used in image and mesh processing, such as the bilateral filter, the TV digital filter or the nonlocal means filter. It works with equal ease on regular 2-D and 3-D images, manifolds or any data. We illustrate the abilities of the approach by applying it to various types of images, meshes, manifolds, and data represented as graphs.

Reprint of “Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)”

Energy Technology Data Exchange (ETDEWEB)

Prada, Stefano [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Giordano, Livia, E-mail: livia.giordano@mater.unimib.it [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Pacchioni, Gianfranco [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Goniakowski, Jacek [CNRS-Sorbonne Universités UPMC Univ. Paris 06, UMR 7588, INSP, F-75005 Paris (France)

2017-02-28

Highlights: • Characteristics of Ag-supported MgO(100) films are studied with different DFT functionals. • All approaches predict a similar nature of supported pristine and oxygen-deficient films. • Interface distances and adhesion are particularly sensitive to the choice of the approximation. • Satisfactory matching with the experiment is obtained with the DFT-optB88 functional. • Charge transfer, work function and vacancy characteristics are little influenced by the method. - Abstract: We compare the performances of different DFT functionals applied to ultra-thin MgO(100) films supported on the Ag(100) surface, a prototypical system of a weakly interacting oxide/metal interface, extensively studied in the past. Beyond semi-local DFT-GGA approximation, we also use the hybrid DFT-HSE approach to improve the description of the oxide electronic structure. Moreover, to better account for the interfacial adhesion, we include the van de Waals interactions by means of either the semi-empirical force fields by Grimme (DFT-D2 and DFT-D2*) or the self-consistent density functional optB88-vdW. We compare and discuss the results on the structural, electronic, and adhesion characteristics of the interface as obtained for pristine and oxygen-deficient Ag-supported MgO films in the 1–4 ML thickness range.

Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)

Energy Technology Data Exchange (ETDEWEB)

Prada, Stefano [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Giordano, Livia, E-mail: livia.giordano@mater.unimib.it [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Pacchioni, Gianfranco [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Goniakowski, Jacek [CNRS-Sorbonne Universités UPMC Univ. Paris 06, UMR 7588, INSP, F-75005 Paris (France)

2016-12-30

Highlights: • Characteristics of Ag-supported MgO(100) films are studied with different DFT functionals. • All approaches predict a similar nature of supported pristine and oxygen-deficient films. • Interface distances and adhesion are particularly sensitive to the choice of the approximation. • Satisfactory matching with the experiment is obtained with the DFT-optB88 functional. • Charge transfer, work function and vacancy characteristics are little influenced by the method. - Abstract: We compare the performances of different DFT functionals applied to ultra-thin MgO(100) films supported on the Ag(100) surface, a prototypical system of a weakly interacting oxide/metal interface, extensively studied in the past. Beyond semi-local DFT-GGA approximation, we also use the hybrid DFT-HSE approach to improve the description of the oxide electronic structure. Moreover, to better account for the interfacial adhesion, we include the van de Waals interactions by means of either the semi-empirical force fields by Grimme (DFT-D2 and DFT-D2*) or the self-consistent density functional optB88-vdW. We compare and discuss the results on the structural, electronic, and adhesion characteristics of the interface as obtained for pristine and oxygen-deficient Ag-supported MgO films in the 1–4 ML thickness range.

Corporate Social Responsibility Reporting of two Note-issuing Banks in Hong Kong

Directory of Open Access Journals (Sweden)

Freda Hui

2008-12-01

Full Text Available The environmental performance and management disclosure of organisations came underincreased scrutiny over the past decade due to several factors, particularly the impactorganisations have on the world’s environment and the rapid change in the world’s climate.These concerns prompted organisations, including financial institutions, to review the level oftheir environmental performance and management disclosures to demonstrate, amongst otherobjectives, their level of social responsibility. Due to the nature of their business, financialinstitutions are not generally seen to contribute directly to the degradation of the environment;however, they do provide the funds for many organisations’ projects which directly affect theenvironment.This paper reviews the environmental performance and management disclosuredevelopments in China specifically by two note-issuing banks in Hong Kong: the Hongkongand Shanghai Banking Corporation (HSBC and the Bank of China (Hong Kong Limited(BOCHK from 2003 to 2006. The review is conducted with reference to the EquatorPrinciples, a voluntary environmental performance framework developed specifically forfinancial institutions. The paper also contributes to the literature on legitimation theory, usinga social constructionalist perspective of legitimation.

Issues of construction health and safety in developing countries: a case of Jordan

Directory of Open Access Journals (Sweden)

Suhair Zaid Alkilani

2013-09-01

Full Text Available The construction industry is widely regarded as one of the most significant interms of its impact on health and safety (H&S. Recent findings suggestthat in developing countries H&S awareness and performance is low. In this paper,the current state of H&S on construction sites in Jordan was explored usinga two-part investigation. The first part introduces the area of research in aliterature based study of on-site safety. The second part is a case study onthe Jordanian construction industry and its current H&S practices. Primary datawas collected from field visits, expert interviews and semi-structuredquestionnaires. Supporting secondary data was collected from archival studiesand related research literature. The research findings highlight a lack of governmentcommitment exemplified by regulations, policies and legal constraints thatlimit the operational efficiency of those government departments responsiblefor H&S management, and hindering the development of good H&S practice.Research results also highlight the key constraints of good H&S practice fromthe perspective of construction contractors.The study concludes with discussion ofpotential solutions toimprove H&S performance on construction sites in Jordan.

A Chemical Evolution Model for the Fornax Dwarf Spheroidal Galaxy

Directory of Open Access Journals (Sweden)

Yuan Zhen

2016-01-01

Full Text Available Fornax is the brightest Milky Way (MW dwarf spheroidal galaxy and its star formation history (SFH has been derived from observations. We estimate the time evolution of its gas mass and net inflow and outflow rates from the SFH usinga simple star formation law that relates the star formation rate to the gas mass. We present a chemical evolution model on a 2D mass grid with supernovae (SNe as sources of metal enrichment. We find that a key parameter controlling the enrichment is the mass Mx of the gas to mix with the ejecta from each SN. The choice of Mx depends on the evolution of SN remnants and on the global gas dynamics. It differs between the two types of SNe involved and between the periods before and after Fornax became an MW satellite at time t = tsat. Our results indicate that due to the global gas outflow at t > tsat, part of the ejecta from each SN may directly escape from Fornax. Sample results from our model are presented and compared with data.

Economic Growth and Transboundary Pollution in Europe. An Empirical Analysis

Energy Technology Data Exchange (ETDEWEB)

Ansuategi, A. [Ekonomi Analisiaren Oinarriak I Saila, Ekonomi Zientzien Fakultatea, Lehendakari Agirre Etorbidea, 83, 48015 Bilbao (Spain)

2003-10-01

The existing empirical evidence suggests that environmental Kuznets curves only exist for pollutants with semi-local and medium term impacts. Ansuategi and Perrings (2000) have considered the behavioral basis for the correlation observed between different spatial incidence of environmental degradation and the relation between economic growth and environmental quality. They show that self-interested planners following a Nash-type strategy tend to address environmental effects sequentially: addressing those with the most immediate costs first, and those whose costs are displaced in space later. This paper tests such behavioral basis in the context of sulphur dioxide emissions in Europe.

Economic Growth and Transboundary Pollution in Europe. An Empirical Analysis

International Nuclear Information System (INIS)

Ansuategi, A.

2003-01-01

The existing empirical evidence suggests that environmental Kuznets curves only exist for pollutants with semi-local and medium term impacts. Ansuategi and Perrings (2000) have considered the behavioral basis for the correlation observed between different spatial incidence of environmental degradation and the relation between economic growth and environmental quality. They show that self-interested planners following a Nash-type strategy tend to address environmental effects sequentially: addressing those with the most immediate costs first, and those whose costs are displaced in space later. This paper tests such behavioral basis in the context of sulphur dioxide emissions in Europe

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

DEFF Research Database (Denmark)

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

2015-01-01

Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...

The phase diagram of solid hydrogen at high pressure: A challenge for first principles calculations

Science.gov (United States)

Azadi, Sam; Foulkes, Matthew

2015-03-01

We present comprehensive results for the high-pressure phase diagram of solid hydrogen. We focus on the energetically most favorable molecular and atomic crystal structures. To obtain the ground-state static enthalpy and phase diagram, we use semi-local and hybrid density functional theory (DFT) as well as diffusion quantum Monte Carlo (DMC) methods. The closure of the band gap with increasing pressure is investigated utilizing quasi-particle many-body calculations within the GW approximation. The dynamical phase diagram is calculated by adding proton zero-point energies (ZPE) to static enthalpies. Density functional perturbation theory is employed to calculate the proton ZPE and the infra-red and Raman spectra. Our results clearly demonstrate the failure of DFT-based methods to provide an accurate static phase diagram, especially when comparing insulating and metallic phases. Our dynamical phase diagram obtained using fully many-body DMC calculations shows that the molecular-to-atomic phase transition happens at the experimentally accessible pressure of 374 GPa. We claim that going beyond mean-field schemes to obtain derivatives of the total energy and optimize crystal structures at the many-body level is crucial. This work was supported by the UK engineering and physics science research council under Grant EP/I030190/1, and made use of computing facilities provided by HECTOR, and by the Imperial College London high performance computing centre.

A Non-Local, Energy-Optimized Kernel: Recovering Second-Order Exchange and Beyond in Extended Systems

Science.gov (United States)

Bates, Jefferson; Laricchia, Savio; Ruzsinszky, Adrienn

The Random Phase Approximation (RPA) is quickly becoming a standard method beyond semi-local Density Functional Theory that naturally incorporates weak interactions and eliminates self-interaction error. RPA is not perfect, however, and suffers from self-correlation error as well as an incorrect description of short-ranged correlation typically leading to underbinding. To improve upon RPA we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free for one and two electron systems in the high-density limit. By tuning the one free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy we obtain a non-local, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. To reduce the computational cost of the standard kernel-corrected RPA, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and non-metallic systems. Furthermore we stress that for norm-conserving implementations the accuracy of RPA and beyond RPA structural properties compared to experiment is inherently limited by the choice of pseudopotential. Current affiliation: King's College London.

First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

Science.gov (United States)

Van Troeye, Benoit; van Setten, Michiel Jan; Giantomassi, Matteo; Torrent, Marc; Rignanese, Gian-Marco; Gonze, Xavier

2017-01-01

Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH2PO4 , a ferroelectric material at low temperature. This material cannot be described properly by the usual (semi)local approximations within DFT. The long-range e--e- correlation needs to be properly taken into account, using, for instance, Grimme's DFT-D methods, as investigated in this work. We find that DFT-D3(BJ) performs the best for the members of the dihydrogenated alkali phosphate family (KH2PO4 , RbH2PO4 , CsH2PO4 ), leading to experimental lattice parameters reproduced with an average deviation of 0.5%. With these DFT-D methods, the structural, dielectric, vibrational, and mechanical properties of CsH2PO4 are globally in excellent agreement with the available experiments (<2 % MAPE for Raman-active phonons). Our study suggests the possible existence of a new low-temperature phase of CsH2PO4 , not yet reported experimentally. Finally, we report the implementation of DFT-D contributions to elastic constants within DFPT.

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Kevorkyants, Ruslan; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States); Eshuis, Henk [Department of Chemistry and Biochemistry, Montclair State University, Montclair, New Jersey 07043 (United States)

2014-07-28

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

Scaling properties of cosmic (super)string networks

International Nuclear Information System (INIS)

Martins, C J A P

2014-01-01

I use a combination of state-of-the-art numerical simulations and analytic modelling to discuss the scaling properties of cosmic defect networks, including superstrings. Particular attention is given to the role of extra degrees of freedom in the evolution of these networks. Compared to the 'plain vanilla' case of Goto-Nambu strings, three such extensions play important but distinct roles in the network dynamics: the presence of charges/currents on the string worldsheet, the existence of junctions, and the possibility of a hierarchy of string tensions. I also comment on insights gained from studying simpler defect networks, including Goto-Nambu strings themselves, domain walls and semilocal strings

Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)

Science.gov (United States)

Schiavo, Eduardo; Muñoz-García, Ana B.; Barone, Vincenzo; Vittadini, Andrea; Casarin, Maurizio; Forrer, Daniel; Pavone, Michele

2018-02-01

Common local and semi-local density functionals poorly describe the molecular physisorption on metal surfaces due to the lack of dispersion interactions. In the last decade, several correction schemes have been proposed to amend this fundamental flaw of Density Functional Theory. Using the prototypical case of aromatic molecules adsorbed on Ag(1 1 1), we discuss the accuracy of different dispersion-correction methods and present a reparameterization strategy for the simple and effective DFT-D2. For the adsorption of different aromatic systems on the same metallic substrate, good results at feasible computational costs are achieved by means of a fitting procedure against MP2 data.

Large scale GW calculations

International Nuclear Information System (INIS)

Govoni, Marco; Argonne National Lab., Argonne, IL; Galli, Giulia; Argonne National Lab., Argonne, IL

2015-01-01

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons

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

KAUST Repository

Körzdörfer, Thomas

2014-11-18

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

Non-Abelian duality and confinement in N=2 supersymmetric QCD

International Nuclear Information System (INIS)

Shifman, M.; Yung, A.

2009-01-01

In N=2 supersymmetric QCD with the U(N) gauge group and N f >N we study the crossover transition from the weak coupling regime at large ξ to strong coupling at small ξ, where ξ is the Fayet-Iliopoulos parameter. We find that at strong coupling a dual non-Abelian weakly coupled N=2 theory exists, which describes low-energy physics at small ξ. The dual gauge group is U(N f -N), and the dual theory has N f flavors of light dyons, to be compared with N f quarks in the originalU(N) theory. Both, the original and dual theories are Higgsed and share the same global symmetry SU(N)xSU(N f -N)xU(1), albeit the physical meaning of the SU(N) and SU(N f -N) factors is different in the large- and small-ξ regimes. Both regimes support non-Abelian semilocal strings. In each of these two regimes particles that are in the adjoint representations with respect to one of the factor groups exist in two varieties: elementary fields and composite states bound by strings. These varieties interchange upon transition from one regime to the other. We conjecture that the composite stringy states can be related to Seiberg's M fields. The bulk duality that we observed translates into a two-dimensional duality on the world sheet of the non-Abelian strings. At large ξ the internal dynamics of the semilocal non-Abelian strings is described by the sigma model of N orientational and (N f -N) size moduli, while at small ξ the roles of orientational and size moduli interchange. The Bogomol'nyi-Prasad-Sommerfield spectra of two dual sigma models (describing confined monopoles/dyons of the bulk theory) coincide. It would be interesting to trace parallels between the non-Abelian duality we found and string theory constructions.

Observational constraints on the types of cosmic strings

International Nuclear Information System (INIS)

Sazhina, Olga S.; Sazhin, Mikhail V.; Scognamiglio, Diana

2014-01-01

This paper is aimed at setting observational limits to the number of cosmic strings (Nambu-Goto, Abelian-Higgs, semilocal) and other topological defects (textures). Radio maps of CMB anisotropy, provided by the space mission Planck for various frequencies, were filtered and then processed by the method of convolution with modified Haar functions (MHF) to search for cosmic string candidates. This method was designed to search for solitary strings, without additional assumptions as regards the presence of networks of such objects. The sensitivity of the MHF method is δT ∼ 10 μK in a background of δT ∼ 100 μK. The comparison of these with previously known results on search string network shows that strings can only be semilocal in the range of 1 / 5, with the upper restriction on individual string tension (linear density) of Gμ/c 2 ≤ 7.36 x 10 -7 . The texture model is also legal. There are no strings with Gμ/c 2 > 7.36 x 10 -7 . However, a comparison with the data for the search of non-Gaussian signals shows that the presence of several (up to three) Nambu-Goto strings is also possible. For Gμ/c 2 ≤ 4.83 x 10 -7 the MHF method is ineffective because of unverifiable spurious string candidates. Thus the existence of strings with tensions Gμ/c 2 ≤ 4.83 x 10 -7 is not prohibited but it is beyond the Planck data possibilities. The same string candidates have been found in the WMAP 9-year data. Independence of Planck and WMAP data sets serves as an additional argument to consider those string candidates as very promising. However, the final proof should be given by optical deep surveys. (orig.)

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality.

Science.gov (United States)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-27

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high T_{c} superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality

Science.gov (United States)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-01

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high Tc superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

Numerical model of sprayed air cooled condenser coupled to refrigerating system

International Nuclear Information System (INIS)

Youbi-Idrissi, M.; Macchi-Tejeda, H.; Fournaison, L.; Guilpart, J.

2007-01-01

Because of technological, economic and environmental constraints, many refrigeration and air conditioning units are equipped with a simple air cooled condenser. Spraying the condenser seems to be an original solution to improve the energetic performances of such systems. To characterise this energetic benefit, a semi-local mathematical model was developed and applied to a refrigerating machine with and without spraying its air cooled condenser. It is found that, compared to a dry air cooled condenser, both the calorific capacity and machine COP increase by 13% and 55%, respectively. Furthermore, the model shows that a spray flow rate threshold occurs. It should not be exceeded to assure an effective and rational spray use

Observations of non-linear plasmon damping in dense plasmas

Science.gov (United States)

Witte, B. B. L.; Sperling, P.; French, M.; Recoules, V.; Glenzer, S. H.; Redmer, R.

2018-05-01

We present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data [Witte et al., Phys. Rev. Lett. 118, 225001 (2017)] as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

Iterative Neighbour-Information Gathering for Ranking Nodes in Complex Networks

Science.gov (United States)

Xu, Shuang; Wang, Pei; Lü, Jinhu

2017-01-01

Designing node influence ranking algorithms can provide insights into network dynamics, functions and structures. Increasingly evidences reveal that node’s spreading ability largely depends on its neighbours. We introduce an iterative neighbourinformation gathering (Ing) process with three parameters, including a transformation matrix, a priori information and an iteration time. The Ing process iteratively combines priori information from neighbours via the transformation matrix, and iteratively assigns an Ing score to each node to evaluate its influence. The algorithm appropriates for any types of networks, and includes some traditional centralities as special cases, such as degree, semi-local, LeaderRank. The Ing process converges in strongly connected networks with speed relying on the first two largest eigenvalues of the transformation matrix. Interestingly, the eigenvector centrality corresponds to a limit case of the algorithm. By comparing with eight renowned centralities, simulations of susceptible-infected-removed (SIR) model on real-world networks reveal that the Ing can offer more exact rankings, even without a priori information. We also observe that an optimal iteration time is always in existence to realize best characterizing of node influence. The proposed algorithms bridge the gaps among some existing measures, and may have potential applications in infectious disease control, designing of optimal information spreading strategies.

Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: From graphene to polycyclic aromatic hydrocarbon molecules

Energy Technology Data Exchange (ETDEWEB)

Puschnig, Peter, E-mail: peter.puschnig@uni-graz.at; Lüftner, Daniel

2015-04-15

Highlights: • Computational study on angular dependent photoemission spectroscopy. • Graphene and polycyclic aromatic hydrocarbon molecules. • Plane wave final state approximation accounts for experimental findings. - Abstract: We present a computational study on the angular-resolved photoemission spectra (ARPES) from a number of polycyclic aromatic hydrocarbons and graphene. Our theoretical approach is based on ab-initio density functional theory and the one-step model where we greatly simplify the evaluation of the matrix element by assuming a plane wave for the final state. Before comparing our ARPES simulations with available experimental data, we discuss how typical approximations for the exchange-correlation energy affect orbital energies. In particular, we show that by employing a hybrid functional, considerable improvement can be obtained over semi-local functionals in terms of band widths and relative energies of π and σ states. Our ARPES simulations for graphene show that the plane wave final state approximation provides indeed an excellent description when compared to experimental band maps and constant binding energy maps. Furthermore, our ARPES simulations for a number of polycyclic aromatic molecules from the oligo-acene, oligo-phenylene, phen-anthrene families as well as for disc-shaped molecules nicely illustrate the evolution of the electronic structure from molecules with increasing size towards graphene.

Cotangent Models for Integrable Systems

Science.gov (United States)

Kiesenhofer, Anna; Miranda, Eva

2017-03-01

We associate cotangent models to a neighbourhood of a Liouville torus in symplectic and Poisson manifolds focusing on b-Poisson/ b-symplectic manifolds. The semilocal equivalence with such models uses the corresponding action-angle theorems in these settings: the theorem of Liouville-Mineur-Arnold for symplectic manifolds and an action-angle theorem for regular Liouville tori in Poisson manifolds (Laurent- Gengoux et al., IntMath Res Notices IMRN 8: 1839-1869, 2011). Our models comprise regular Liouville tori of Poisson manifolds but also consider the Liouville tori on the singular locus of a b-Poisson manifold. For this latter class of Poisson structures we define a twisted cotangent model. The equivalence with this twisted cotangent model is given by an action-angle theorem recently proved by the authors and Scott (Math. Pures Appl. (9) 105(1):66-85, 2016). This viewpoint of cotangent models provides a new machinery to construct examples of integrable systems, which are especially valuable in the b-symplectic case where not many sources of examples are known. At the end of the paper we introduce non-degenerate singularities as lifted cotangent models on b-symplectic manifolds and discuss some generalizations of these models to general Poisson manifolds.

Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

Science.gov (United States)

Jiang, Hong

2013-04-01

The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha (TB-mBJ) have attracted a lot of interest recently because of the surprisingly accurate band gaps they can deliver for many semiconductors and insulators. In this work, we have investigated the performance of the TB-mBJ potential for the description of electronic band structures in a comprehensive set of semiconductors and insulators. We point out that a perturbative use of the TB-mBJ potential can give overall better results. By investigating a set of IIB-VI and III-V semiconductors, we point out that although the TB-mBJ approach can describe the band gap of these materials quite well, the binding energies of semi-core d-states in these materials deviate strongly from experiment. The difficulty of the TB-mBJ potential to describe the localized states is likely the cause for the fact that the electronic band structures of Cu2O and La2O3 are still poorly described. Based on these observations, we propose to combine the TB-mBJ approach with the Hubbard U correction for localized d/f states, which is able to provide overall good descriptions for both the band gaps and semi-core states binding energies. We further apply the approach to calculate the band gaps of a set of Ti(IV)-oxides, many of which have complicated structures so that the more advanced methods like GW are expensive to treat directly. An overall good agreement with experiment is obtained, which is remarkable considering its little computational efforts compared to GW.

Enhancing trappable antiproton populations through deceleration and frictional cooling

Energy Technology Data Exchange (ETDEWEB)

Zolotorev, M.; Sessler, A.; Penn, G.; Wurtele, J. S.; Charman, A. E.

2012-03-01

CERN currently delivers antiprotons for trapping experiments with the Antiproton Decelerator (AD), which slows the antiprotons down to about 5 MeV.This energy is currently too high for direct trapping, and thick foils are used to slow down the beam to energies which can be trapped.To allow further deceleration to $\\sim 100 \\;\\mbox{keV}$, CERN is initiating the construction of ELENA,consisting of a ring which will combine RF deceleration and electron cooling capabilities. We describe a simple frictionalcooling scheme that can serve to provide significantly improved trapping efficiency, either directly from the AD or first usinga standard deceleration mechanism (induction linac or RFQ). This scheme could be implemented in a short time.The device itself is short in length, uses accessible voltages, and at reasonable cost could serve in the interim beforeELENA becomes operational, or possibly in lieu of ELENA for some experiments. Simple theory and simulations provide a preliminary assessment of theconcept and its strengths and limitations, and highlight important areas for experimental studies, in particular to pin down the level of multiplescattering for low-energy antiprotons. We show that the frictional cooling scheme can provide a similar energy spectrum to that of ELENA,but with higher transverse emittances.

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

Science.gov (United States)

Ratcliff, Laura E.; Degomme, A.; Flores-Livas, José A.; Goedecker, Stefan; Genovese, Luigi

2018-03-01

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library.

Critical string from non-Abelian vortex in four dimensions

Directory of Open Access Journals (Sweden)

M. Shifman

2015-11-01

Full Text Available In a class of non-Abelian solitonic vortex strings supported in certain N=2 super-Yang–Mills theories we search for the vortex which can behave as a critical fundamental string. We use the Polchinski–Strominger criterion of the ultraviolet completeness. We identify an appropriate four-dimensional bulk theory: it has the U(2 gauge group, the Fayet–Iliopoulos term and four flavor hypermultiplets. It supports semilocal vortices with the world-sheet theory for orientational (size moduli described by the weighted CP(2,2 model. The latter is superconformal. Its target space is six-dimensional. The overall Virasoro central charge is critical. We show that the world-sheet theory on the vortex supported in this bulk model is the bona fide critical string.

Examination of uniform momentum zones in hypersonic turbulent boundary layers

Science.gov (United States)

Williams, Owen; Helm, Clara; Martin, Pino

2017-11-01

The presence of uniform momentum zones (UMZs) separated by regions of high shear is now well-established in incompressible flows, with the mean number of such zones increasing in a log-linear fashion with Reynolds number. While known to be present in supersonic and hypersonic boundary layers, the properties of these UMZs and the appropriate Reynolds number for comparison with incompressible results have not previously been investigated. A large, previously published DNS database of hypersonic boundary layers is used in this investigation, with Mach numbers up to 12 and wall temperatures from cold to adiabatic, resulting in a wide range of outer layer Reynolds numbers. UMZs are examined using a range of parameters in both conventional inner and semi-local scalings, and Reynolds number trends examined.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

Science.gov (United States)

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

2017-11-01

Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

Influence of the van der Waals interaction in the dissociation dynamics of N{sub 2} on W(110) from first principles

Energy Technology Data Exchange (ETDEWEB)

Martin-Gondre, L. [Institut UTINAM-CNRS UMR 6213, Université de Franche-Comté, 16 Route de Gray, 25030 Besançon Cedex (France); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Juaristi, J. I. [Departamento de Física de Materiales, Facultad de Químicas (UPV/EHU), Apartado 1072, 20080 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Blanco-Rey, M. [Departamento de Física de Materiales, Facultad de Químicas (UPV/EHU), Apartado 1072, 20080 Donostia-San Sebastián (Spain); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Díez Muiño, R.; Alducin, M. [Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain)

2015-02-21

Using ab initio molecular dynamics (AIMD) calculations, we investigate the role of the van der Waals (vdW) interaction in the dissociative adsorption of N{sub 2} on W(110). Hitherto, existing classical dynamics calculations performed on six-dimensional potential energy surfaces based on density functional theory (DFT), and the semi-local PW91 and RPBE [Hammer et al. Phys. Rev. B 59, 7413 (1999)] exchange-correlation functionals were unable to fully describe the dependence of the initial sticking coefficient on the molecular beam incidence conditions as found in experiments. N{sub 2} dissociation on W(110) was shown to be very sensitive not only to short molecule-surface distances but also to large distances where the vdW interaction, not included in semilocal-DFT, should dominate. In this work, we perform a systematic study on the dissociative adsorption using a selection of existing non-local functionals that include the vdW interaction (vdW-functionals). Clearly, the inclusion of the non-local correlation term contributes in all cases to correct the unrealistic energy barriers that were identified in the RPBE at large molecule-surface distances. Among the tested vdW-functionals, the original vdW-DF by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and the ulterior vdW-DF2 give also an adequate description of the N{sub 2} adsorption energy and energy barrier at the transition state, i.e., of the properties that are commonly used to verify the quality of any exchange-correlation functional. However, the results of our AIMD calculations, which are performed at different incidence conditions and hence extensively probe the multi-configurational potential energy surface of the system, do not seem as satisfactory as the preliminary static analysis suggested. When comparing the obtained dissociation probabilities with existing experimental data, none of the used vdW-functionals seems to provide altogether an adequate description of the N{sub 2}/W(110) interaction at

New periodic wave solutions, localized excitations and their interaction for (2+1)-dimensional Burgers equation

International Nuclear Information System (INIS)

Ma Hongcai; Ge Dongjie; Yu Yaodong

2008-01-01

Based on the Bäcklund method and the multilinear variable separation approach (MLVSA), this paper nds a general solution including two arbitrary functions for the (2+1)-dimensional Burgers equations. Then a class of new doubly periodic wave solutions for (2+1)-dimensional Burgers equations is obtained by introducing appropriate Jacobi elliptic functions, Weierstrass elliptic functions and their combination in the general solutions (which contains two arbitrary functions). Two types of limit cases are considered. Firstly, taking one of the moduli to be unity and the other zero, it obtains particular wave (called semi-localized) patterns, which is periodic in one direction, but localized in the other direction. Secondly, if both moduli are tending to 1 as a limit, it derives some novel localized excitations (two-dromion solution). (general)

A bio-inspired methodology of identifying influential nodes in complex networks.

Directory of Open Access Journals (Sweden)

Cai Gao

Full Text Available How to identify influential nodes is a key issue in complex networks. The degree centrality is simple, but is incapable to reflect the global characteristics of networks. Betweenness centrality and closeness centrality do not consider the location of nodes in the networks, and semi-local centrality, leaderRank and pageRank approaches can be only applied in unweighted networks. In this paper, a bio-inspired centrality measure model is proposed, which combines the Physarum centrality with the K-shell index obtained by K-shell decomposition analysis, to identify influential nodes in weighted networks. Then, we use the Susceptible-Infected (SI model to evaluate the performance. Examples and applications are given to demonstrate the adaptivity and efficiency of the proposed method. In addition, the results are compared with existing methods.

Exploring N-Rich Phases in Li(x)N(y) Clusters for Hydrogen Storage at Nanoscale.

Science.gov (United States)

Bhattacharya, Amrita; Bhattacharya, Saswata

2015-09-17

We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles-based hybrid density functional theory to study the (meta-)stability of a wide range of Li(x)N(y) clusters. We found that hybrid xc-functional is essential to address this problem as a local/semilocal functional simply fails even to predict a qualitative prediction. Most importantly, we find that though in bulk lithium nitride, the Li-rich phase, that is, Li3N, is the stable stoichiometry; in small Li(x)N(y) clusters, N-rich phases are more stable at thermodynamic equilibrium. We further show that these N-rich clusters are promising hydrogen storage material because of their easy adsorption and desorption ability at respectively low (≤300 K) and moderately high temperature (≥600 K).

On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors.

Science.gov (United States)

Körzdörfer, T

2011-03-07

It is commonly argued that the self-interaction error (SIE) inherent in semilocal density functionals is related to the degree of the electronic localization. Yet at the same time there exists a latent ambiguity in the definitions of the terms "localization" and "self-interaction," which ultimately prevents a clear and readily accessible quantification of this relationship. This problem is particularly pressing for organic semiconductor molecules, in which delocalized molecular orbitals typically alternate with localized ones, thus leading to major distortions in the eigenvalue spectra. This paper discusses the relation between localization and SIEs in organic semiconductors in detail. Its findings provide further insights into the SIE in the orbital energies and yield a new perspective on the failure of self-interaction corrections that identify delocalized orbital densities with electrons. © 2011 American Institute of Physics.

Low energy ring lattice of the PEP-II asymmetric B-Factory

International Nuclear Information System (INIS)

Cai, Y.; Donald, M.; Helm, R.; Irwin, J.; Nosochkov, Y.; Ritson, D.M.; Yan, Y.

1995-01-01

Developing a lattice that contains a very low beta value at the interaction point (IP) and has adequate dynamic aperture is one of the major challenges in designing the PEP-II asymmetric B-factory. For the Low Energy Ring (LER) the authors have studied several different chromatic correction schemes since the conceptual design report (CDR). Based on these studies, a hybrid solution with local and semi-local chromatic sextupoles has been selected as the new baseline lattice to replace the local scheme in the CDR. The new design simplifies the interaction region (IR) and reduces the number of sextupoles in the arcs. Arc sextupoles are paired at π phase difference and are not interleaved. In this paper the authors describe the baseline lattice with the emphasis on the lattice changes made since the CDR

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

International Nuclear Information System (INIS)

Silva, Piotr de; Corminboeuf, Clémence

2015-01-01

The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. In this work, we exploit its properties to construct local hybrid exchange-correlation functionals aiming at balanced reduction of the self-interaction error. We show that DORI can successfully replace the ratio of the von Weizsäcker and exact positive-definite kinetic energy densities, which is commonly used in mixing functions of local hybrids. Additionally, we introduce several semi-empirical parameters to control the local and global admixture of exact exchange. The most promising of our local hybrids clearly outperforms the underlying semi-local functionals as well as their global hybrids

The phase diagram and transport properties of MgO from theory and experiment

Science.gov (United States)

Shulenburger, Luke

2013-06-01

Planetary structure and the formation of terrestrial planets have received tremendous interest due to the discovery of so called super-earth exoplanets. MgO is a major constituent of Earth's mantle, the rocky cores of gas giants and is a likely component of the interiors of many of these exoplanets. The high pressure - high temperature behavior of MgO directly affects equation of state models for planetary structure and formation. In this work, we examine MgO under extreme conditions using experimental and theoretical methods to determine its phase diagram and transport properties. Using plate impact experiments on Sandia's Z facility the solid-solid phase transition from B1 to B2 is clearly determined. The melting transition, on the other hand, is subtle, involving little to no signal in us-up space. Theoretical work utilizing density functional theory (DFT) provides a complementary picture of the phase diagram. The solid-solid phase transition is identified through a series of quasi-harmonic phonon calculations and thermodynamic integration, while the melt boundary is found using phase coexistence calculations. One issue of particular import is the calculation of reflectivity along the Hugoniot and the influence of the ionic structure on the transport properties. Particular care is necessary because of the underestimation of the band gap and attendant overestimation of transport properties due to the use of semi-local density functional theory. We will explore the impact of this theoretical challenge and its potential solutions in this talk. The integrated use of DFT simulations and high-accuracy shock experiments together provide a comprehensive understanding of MgO under extreme conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Replacement of raw soybean with roasted soybean increased milk production in Holstein cows

Directory of Open Access Journals (Sweden)

Gilson Sebastião Dias Júnior

Full Text Available ABSTRACT: The aim of this study was to evaluate the effect of total replacement of raw whole soybean (RAW for roastedwhole soybean (ROS on the production performance of Holstein cows. Two experiments were carried out usinga simple reversal design where RAW has been completely replaced by ROS. In experiment 1, 22 cows (175±60 days in milkwere used, and the dietary inclusion level of RAW or ROS was 3.7% of dry matter (DM. In experiment 2, 16 cows (130±50 days in milkwere used, and thedietary inclusion level of RAW or ROS was 11% of DM. In both experiments, ROS increased milk production by 1.1kgday-1 without changing fat and protein production. Dry matter intake or milk urea nitrogenwere not affected by dietary soy source. In experiment 2, plasma glucose concentration was decreased, and allantoin/creatinine ratio in urine tended to decreasein ROS. Experiment 2 also evaluated the nutrient digestibility and ruminal degradation kinetics of crude protein in two soybean sources. Roasting had no effect on the digestibility of DM, organic matter, and neutral detergent fiber. Roasted whole soybean hadgreater fraction B and lower protein degradation rate than did RAW; this showed that heat treatment was effective in increasing therumen undegradable amino acid flowto the animal, which suggesteda potential mechanism of action for improved performance observed in ROS.

Application of a Low Cost Ceramic Filter for Recycling Sand Filter Backwash Water

Directory of Open Access Journals (Sweden)

Md Shafiquzzaman

2018-02-01

Full Text Available The aim of this study is to examine the application of a low cost ceramic filter for the treatment of sand filter backwash water (SFBW. The treatment process is comprised of pre-coagulation of SFBW with aluminum sulfate (Alum followed by continuous filtration usinga low cost ceramic filter at different trans-membrane pressures (TMPs. Jar test results showed that 20 mg/L of alum is the optimum dose for maximum removal of turbidity, Fe, and Mn from SFBW. The filter can be operated at a TMP between 0.6 and 3 kPa as well as a corresponding flux of 480–2000 L/m2/d without any flux declination. Significant removal, up to 99%, was observed forturbidity, iron (Fe, and manganese (Mn. The flux started to decline at 4.5 kPa TMP (corresponding flux 3280 L/m2/d, thus indicated fouling of the filter. The complete pore blocking model was found as the most appropriate model to explain the insight mechanism of flux decline. The optimum operating pressure and the permeate flux were found to be 3 kPa and 2000 L/m2/d, respectively. Treated SFBW by a low cost ceramic filter was found to be suitable to recycle back to the water treatment plant. The ceramic filtration process would be a low cost and efficient option to recycle the SFBW.

Globally-Applicable Predictive Wildfire Model   a Temporal-Spatial GIS Based Risk Analysis Using Data Driven Fuzzy Logic Functions

Science.gov (United States)

van den Dool, G.

2017-11-01

This study (van den Dool, 2017) is a proof of concept for a global predictive wildfire model, in which the temporal-spatial characteristics of wildfires are placed in a Geographical Information System (GIS), and the risk analysis is based on data-driven fuzzy logic functions. The data sources used in this model are available as global datasets, but subdivided into three pilot areas: North America (California/Nevada), Europe (Spain), and Asia (Mongolia), and are downscaled to the highest resolution (3-arc second). The GIS is constructed around three themes: topography, fuel availability and climate. From the topographical data, six derived sub-themes are created and converted to a fuzzy membership based on the catchment area statistics. The fuel availability score is a composite of four data layers: land cover, wood loads, biomass, biovolumes. As input for the climatological sub-model reanalysed daily averaged, weather-related data is used, which is accumulated to a global weekly time-window (to account for the uncertainty within the climatological model) and forms the temporal component of the model. The final product is a wildfire risk score (from 0 to 1) by week, representing the average wildfire risk in an area. To compute the potential wildfire risk the sub-models are combined usinga Multi-Criteria Approach, and the model results are validated against the area under the Receiver Operating Characteristic curve.

GW Calculations of Materials on the Intel Xeon-Phi Architecture

Science.gov (United States)

Deslippe, Jack; da Jornada, Felipe H.; Vigil-Fowler, Derek; Biller, Ariel; Chelikowsky, James R.; Louie, Steven G.

Intel Xeon-Phi processors are expected to power a large number of High-Performance Computing (HPC) systems around the United States and the world in the near future. We evaluate the ability of GW and pre-requisite Density Functional Theory (DFT) calculations for materials on utilizing the Xeon-Phi architecture. We describe the optimization process and performance improvements achieved. We find that the GW method, like other higher level Many-Body methods beyond standard local/semilocal approximations to Kohn-Sham DFT, is particularly well suited for many-core architectures due to the ability to exploit a large amount of parallelism over plane-waves, band-pairs and frequencies. Support provided by the SCIDAC program, Department of Energy, Office of Science, Advanced Scientic Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-AC02-05CH11231 (LBNL).

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

Science.gov (United States)

Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

2011-04-15

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

A first course in noncommutative rings

CERN Document Server

Lam, T Y

2001-01-01

A First Course in Noncommutative Rings, an outgrowth of the author's lectures at the University of California at Berkeley, is intended as a textbook for a one-semester course in basic ring theory. The material covered includes the Wedderburn-Artin theory of semisimple rings, Jacobson's theory of the radical, representation theory of groups and algebras, prime and semiprime rings, local and semilocal rings, perfect and semiperfect rings, etc. By aiming the level of writing at the novice rather than the connoisseur and by stressing th the role of examples and motivation, the author has produced a text that is suitable not only for use in a graduate course, but also for self- study in the subject by interested graduate students. More than 400 exercises testing the understanding of the general theory in the text are included in this new edition.

Visual Descriptor Learning for Predicting Grasping Affordances

DEFF Research Database (Denmark)

Thomsen, Mikkel Tang

2016-01-01

by the task of grasping unknown objects given visual sensor information. The contributions from this thesis stem from three works that all relate to the task of grasping unknown objects but with particular focus on the visual representation part of the problem. First an investigation of a visual feature space...... consisting of surface features was performed. Dimensions in the visual space were varied and the effects were evaluated with the task of grasping unknown object. The evaluation was performed using a novel probabilistic grasp prediction approach based on neighbourhood analysis. The resulting success......-rates for predicting grasps were between 75% and 90% depending on the object class. The investigations also provided insights into the importance of selecting a proper visual feature space when utilising it for predicting affordances. As a consequence of the gained insights, a semi-local surface feature, the Sliced...

Structure-soil-structure interaction of nuclear structures

International Nuclear Information System (INIS)

Snyder, M.D.; Shaw, D.E.; Hall, J.R. Jr.

1975-01-01

Structure-to-structure interaction resulting from coupling of the foundations through the soil has traditionally been neglected in the seismic analysis of nuclear power plants. This paper examines the phenomenon and available methods of analytical treatment, including finite element and lumped parameter methods. Finite element techniques have lead to the treatment of through soil coupling of structural foundations using two dimensional plane strain models owing to the difficulty of considering three dimensional finite element models. The coupling problem is treated by means of a lumped parameter model derived from elastic half-space considerations. Consequently, the method is applicable to the interaction of any number of foundations and allows the simultaneous application of tri-directional excitation. The method entails the idealization of interacting structures as lumped mass/shear beams with lumped soil springs and dampers beneath each foundation plus a coupling matrix between the interacting foundations. Utilizing classical elastic half-space methods, the individual foundation soil springs and dampers may be derived, accounting for the effects of embedment and soil layering, analogous to the methods used for single soil-structure, interaction problems. The coupling matrix is derived by generating influence coefficients based on the geometric relationship of the structures using classical half-space solutions. The influence coefficients form the coupling flexibility matrix which is inverted to yield the coupling matrix for the lumped parameter model

Fluid-structure interaction of submerged structures

International Nuclear Information System (INIS)

Tang, H.T.; Becker, E.B.; Taylor, L.M.

1979-01-01

The purpose of the paper is to investigate fluid-structure interaction (FSI) of submerged structures in a confined fluid-structure system. Our particular interest is the load experienced by a rigid submerged structure subject to a pressure excitation in a fluid domain bounded by a structure which is either flexible or rigid. The objective is to see whether the load experienced by the submerged structure will be influenced by its confinement conditions. This investigation is intended to provide insight into the characteristics of FSI and answer the question as to whether one can obtain FSI independent data by constructing a small scale rigid submerged structure inside a flexible fluid-structure system. (orig.)

Computational structural mechanics for engine structures

Science.gov (United States)

Chamis, C. C.

1989-01-01

The computational structural mechanics (CSM) program at Lewis encompasses: (1) fundamental aspects for formulating and solving structural mechanics problems, and (2) development of integrated software systems to computationally simulate the performance/durability/life of engine structures. It is structured to mainly supplement, complement, and whenever possible replace, costly experimental efforts which are unavoidable during engineering research and development programs. Specific objectives include: investigate unique advantages of parallel and multiprocesses for: reformulating/solving structural mechanics and formulating/solving multidisciplinary mechanics and develop integrated structural system computational simulators for: predicting structural performances, evaluating newly developed methods, and for identifying and prioritizing improved/missing methods needed. Herein the CSM program is summarized with emphasis on the Engine Structures Computational Simulator (ESCS). Typical results obtained using ESCS are described to illustrate its versatility.

Curvature of Indoor Sensor Network: Clustering Coefficient

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available We investigate the geometric properties of the communication graph in realistic low-power wireless networks. In particular, we explore the concept of the curvature of a wireless network via the clustering coefficient. Clustering coefficient analysis is a computationally simplified, semilocal approach, which nevertheless captures such a large-scale feature as congestion in the underlying network. The clustering coefficient concept is applied to three cases of indoor sensor networks, under varying thresholds on the link packet reception rate (PRR. A transition from positive curvature (“meshed” network to negative curvature (“core concentric” network is observed by increasing the threshold. Even though this paper deals with network curvature per se, we nevertheless expand on the underlying congestion motivation, propose several new concepts (network inertia and centroid, and finally we argue that greedy routing on a virtual positively curved network achieves load balancing on the physical network.

An analysis of few-body cross sections in pp and πp interactions in terms of the two-component picture

International Nuclear Information System (INIS)

Karimaeki, V.

1975-01-01

The energy behaviour of total cross sections of exclusive channel with one, two or three produced pions has been studied in pp and πp interactions. Two components, interpreted as diffractive and non-diffractive, have been fitted to the cross section data assuming an asymptotic power law dependence in psub(lab) for both. Isotopic spin factors were used as constraints to fit different charge channels simultaneously as well as for determining diffractive cross sections for non-observable few-body channels. The diffractive component for fixed multiplicity is found to decrease as psub(lab)sup(-0.16+-0.04). Results are compared with the predictions of factorization and semilocal factorization hypotheses. Total diffractive cross sections derived by the analysis are 5.1+-0.6 mb in pp and 2.2+-0.3 mb in πp interactions at psub(lab)=10 GeV/c. (author)

Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

Science.gov (United States)

Janesko, Benjamin G.

2018-02-01

Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

Organisational Structure – Structures for Growth

OpenAIRE

Ramskill, Jason

2011-01-01

Summary Rexam Plc has articulated that part of the company’s strategy is to make a carefully managed expansion into the emerging markets. In this report I suggest an alternative structure for Rexam to enable implementation of such a strategy and propose a business process for designing effective organisational structures. The work of Chandler (1962) charts the evolution of company organisational structures from the early centralised structures of the 1920s to the multidivisional str...

Structural optimization of free-form reciprocal structures

DEFF Research Database (Denmark)

Parigi, Dario

2014-01-01

This paper presents an optimization algorithm for the design of structurally efficient free-form reciprocal structures. Because of the geometric complexity of reciprocal structures, only a few structural studies have been carried out so far, and we have a limited knowledge of the relation between...

Structural cladding /clad structures

DEFF Research Database (Denmark)

Beim, Anne

2012-01-01

Structural Cladding /Clad Structures: Studies in Tectonic Building Practice A. Beim CINARK – Centre for Industrialized Architecture, Institute of Architectural Technology, The Royal Danish Academy of Fine Arts School of Architecture, Copenhagen, Denmark ABSTRACT: With point of departure in the pr......Structural Cladding /Clad Structures: Studies in Tectonic Building Practice A. Beim CINARK – Centre for Industrialized Architecture, Institute of Architectural Technology, The Royal Danish Academy of Fine Arts School of Architecture, Copenhagen, Denmark ABSTRACT: With point of departure...... to analyze, compare, and discuss how these various construction solutions point out strategies for development based on fundamentally different mindsets. The research questions address the following issues: How to learn from traditional construction principles: When do we see limitations of tectonic maneuver......, to ask for more restrictive building codes. As an example, in Denmark there are series of increasing demands in the current building legislations that are focused at enhancing the energy performance of buildings, which consequently foster rigid insulation standards and ask for improvement of air...

Study on structural integrity in box structures

International Nuclear Information System (INIS)

Asano, Masayuki; Ueta, Masahiro; Kanaoka, Tadashi; Ikeuchi, Toshiaki; Kodama, Tetsuhiro.

1991-01-01

This study was carried out to give an experimental foundation to the structural integrity of a box structure. Crack growth tests were performed on the reduced scale models, simulating typical portions of the box structure, in air at room temperature. The results show that the amount of crack growth is too small to injure the structural integrity of the models for the postulated loading cycle, and make clear the effective structure against crack growth. (author)

Prosodic structure as a parallel to musical structure

Directory of Open Access Journals (Sweden)

Christopher Cullen Heffner

2015-12-01

Full Text Available What structural properties do language and music share? Although early speculation identified a wide variety of possibilities, the literature has largely focused on the parallels between musical structure and syntactic structure. Here, we argue that parallels between musical structure and prosodic structure deserve more attention. We review the evidence for a link between musical and prosodic structure and find it to be strong. In fact, certain elements of prosodic structure may provide a parsimonious comparison with musical structure without sacrificing empirical findings related to the parallels between language and music. We then develop several predictions related to such a hypothesis.

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

Science.gov (United States)

Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-01

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H+/H2 level defining the standard hydrogen electrode, the OH-/OH∗ level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH∗ level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

Energy Technology Data Exchange (ETDEWEB)

Ambrosio, Francesco, E-mail: Francesco.Ambrosio@epfl.ch; Miceli, Giacomo; Pasquarello, Alfredo [Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)

2015-12-28

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band

Analytic and numeric Green's functions for a two-dimensional electron gas in an orthogonal magnetic field

International Nuclear Information System (INIS)

Cresti, Alessandro; Grosso, Giuseppe; Parravicini, Giuseppe Pastori

2006-01-01

We have derived closed analytic expressions for the Green's function of an electron in a two-dimensional electron gas threaded by a uniform perpendicular magnetic field, also in the presence of a uniform electric field and of a parabolic spatial confinement. A workable and powerful numerical procedure for the calculation of the Green's functions for a large infinitely extended quantum wire is considered exploiting a lattice model for the wire, the tight-binding representation for the corresponding matrix Green's function, and the Peierls phase factor in the Hamiltonian hopping matrix element to account for the magnetic field. The numerical evaluation of the Green's function has been performed by means of the decimation-renormalization method, and quite satisfactorily compared with the analytic results worked out in this paper. As an example of the versatility of the numerical and analytic tools here presented, the peculiar semilocal character of the magnetic Green's function is studied in detail because of its basic importance in determining magneto-transport properties in mesoscopic systems

A general range-separated double-hybrid density-functional theory.

Science.gov (United States)

Kalai, Cairedine; Toulouse, Julien

2018-04-28

A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the electron-electron interaction for both exchange and correlation in order to combine Hartree-Fock exchange and second-order Møller-Plesset (MP2) correlation with a density functional. The RSDH scheme relies on an exact theory which is presented in some detail. Several semi-local approximations are developed for the short-range exchange-correlation density functional involved in this scheme. After finding optimal values for the two parameters of the CAM-like decomposition, the RSDH scheme is shown to have a relatively small basis dependence and to provide atomization energies, reaction barrier heights, and weak intermolecular interactions globally more accurate or comparable to range-separated MP2 or standard MP2. The RSDH scheme represents a new family of double hybrids with minimal empiricism which could be useful for general chemical applications.

Vibration-based structural health monitoring of harbor caisson structure

Science.gov (United States)

Lee, So-Young; Lee, So-Ra; Kim, Jeong-Tae

2011-04-01

This study presents vibration-based structural health monitoring method in foundation-structure interface of harbor caisson structure. In order to achieve the objective, the following approaches are implemented. Firstly, vibration-based response analysis method is selected and structural health monitoring (SHM) technique is designed for harbor caisson structure. Secondly, the performance of designed SHM technique for harbor structure is examined by FE analysis. Finally, the applicability of designed SHM technique for harbor structure is evaluated by dynamic tests on a lab-scaled caisson structure.

Structural Behaviour of Reciprocal Structures

DEFF Research Database (Denmark)

Parigi, Dario; Kirkegaard, Poul Henning

2013-01-01

The present paper focuses on the comparison of several two-dimensional and three-dimensional reciprocal configurations. The goal of such comparison is to analyse the structural behaviour when changing the geometric parameters used to describe the geometry of reciprocal structures....

Correlating Structural Order with Structural Rearrangement in Dusty Plasma Liquids: Can Structural Rearrangement be Predicted by Static Structural Information?

Science.gov (United States)

Su, Yen-Shuo; Liu, Yu-Hsuan; I, Lin

2012-11-01

Whether the static microstructural order information is strongly correlated with the subsequent structural rearrangement (SR) and their predicting power for SR are investigated experimentally in the quenched dusty plasma liquid with microheterogeneities. The poor local structural order is found to be a good alarm to identify the soft spot and predict the short term SR. For the site with good structural order, the persistent time for sustaining the structural memory until SR has a large mean value but a broad distribution. The deviation of the local structural order from that averaged over nearest neighbors serves as a good second alarm to further sort out the short time SR sites. It has the similar sorting power to that using the temporal fluctuation of the local structural order over a small time interval.

Significance of structure–soil–structure interaction for closely spaced structures

International Nuclear Information System (INIS)

Roy, Christine; Bolourchi, Said; Eggers, Daniel

2015-01-01

Nuclear facilities typically consist of many closely spaced structures with different sizes and depths of embedment. Seismic response of each structure could be influenced by dynamic structure–soil–structure interaction (SSSI) behavior of adjacent closely spaced structures. This paper examines the impact of SSSI on the in-structure response spectra (ISRS) and peak accelerations of a light structure adjacent to a heavy structure and of a heavy structure adjacent to a similar heavy structure for several soil cases, foundation embedment depths, and separation distances. The impacts of a heavy surface or embedded structure on adjacent ground motions were studied. The analyses demonstrated the adjacent ground motions are sensitive to foundation embedment, soil profile, response frequency, and distance from the structure. Seismic responses of a light structure located near a heavy structure are calculated either by modeling both structures subjected to free field motions, or performing a cascade analysis by considering the light structure model subjected to modified ground motions due to the heavy structure. Cascade SSSI analyses are shown to adequately account for the effect of the heavy structure on the light structure without explicitly modeling both structures together in a single analysis. To further study the influence of SSSI behavior, this paper examines dynamic response of two adjacent heavy structures and compares this response to response of a single heavy structure neglecting adjacent structures. The SSSI responses of the two heavy structures are evaluated for varying soil conditions and structure separation distances using three-dimensional linear SSI analyses and considering anti-symmetry boundary conditions. The analyses demonstrate that the SSSI response of a light or a heavy structure can be influenced by the presence of a nearby heavy structure. Although this study considers linear analysis methodology, the conclusion of SSSI influences on dynamic

First-principles investigation of the optical properties for rocksalt mixed metal oxide Mg{sub x}Zn{sub 1−x}O

Energy Technology Data Exchange (ETDEWEB)

Hadjab, Moufdi [Applied Materials Laboratory, Research Center, University Djillali Liabes, 22000, Sidi Bel Abbes (Algeria); Thin Films Development and Applications Unit UDCMA, Setif – Research Center in Industrial Technologies CRTI, P. O. Box 64, Cheraga, 16014, Algiers (Algeria); Berrah, Smail [Mastery Renewable Energies Laboratory (LMER), University of A. Mira, Bejaia (Algeria); Abid, Hamza; Ziane, Mohamed Issam; Bennacer, Hamza [Applied Materials Laboratory, Research Center, University Djillali Liabes, 22000, Sidi Bel Abbes (Algeria); Reshak, Ali H., E-mail: maalidph@yahoo.co.uk [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 30614, Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007, Kangar, Perlis (Malaysia)

2016-10-01

In this paper, we have presented a theoretical study of the optical properties for the cubic Mg{sub x}Zn{sub 1−x}O (x = 0.0, 0.125, 0.375, 0.625, 0.875 and 1.0) alloys using the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The local density approximation (LDA) was applied to calculate the structural properties. In order to explore the desired properties, the Mg{sub x}Zn{sub 1−x}O alloys were modeled at various x compositions from 0.0 to 1.0 by step of 0.125. The recently modified semi-local Becke-Johnson potential with LDA correlation in the form of mBJ-LDA was used to predict the energy band gap, optical dielectric function, refractive index, absorption coefficient, reflectivity, optical conductivity and the electron energy loss of Mg{sub x}Zn{sub 1−x}O alloys. The obtained results show good agreement with the experimental data, which indicate that the investigated ternary alloys are among promising material for the fabrication of electronic, optoelectronic devices and their applications. - Highlights: • Theoretical study of optical properties of the cubic alloy Mg{sub x}Zn{sub 1−x}O. • The lattice constants, the bulk modulus B and it’s pressure derivative B′ were obtained. • The calculated energy gaps within mBJ show good agreement with the experimental data. • The optical properties were calculated and discussed in details.

Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature

Science.gov (United States)

Trushin, Egor; Görling, Andreas

2018-04-01

We show that electronic phase transitions in zinc-blende semimetals with quadratic band touching (QBT) at the center of the Brillouin zone, like GaBi, InBi, or HgTe, can occur exclusively due to a change of the electronic temperature without the need to involve structural transformations or electron-phonon coupling. The commonly used Kohn-Sham density-functional methods based on local and semilocal density functionals employing the local density approximation (LDA) or generalized gradient approximations (GGAs), however, are not capable of describing such phenomena because they lack an intrinsic temperature dependence and account for temperature only via the occupation of bands, which essentially leads only to a shift of the Fermi level without changing the shape or topology of bands. Kohn-Sham methods using the exact temperature-dependent exchange potential, not to be confused with the Hartree-Fock exchange potential, on the other hand, describe such phase transitions. A simple modeling of correlation effects can be achieved by screening of the exchange. In the considered zinc-blende compounds the QBT is unstable at low temperatures and a transition to electronic states without QBT takes place. In the case of HgTe and GaBi Weyl points of type I and type II, respectively, emerge during the transitions. This demonstrates that Kohn-Sham methods can describe such topological phase transitions provided they are based on functionals more accurate than those within the LDA or GGA. Moreover, the electronic temperature is identified as a handle to tune topological materials.

Structural health monitoring for ship structures

Energy Technology Data Exchange (ETDEWEB)

Farrar, Charles [Los Alamos National Laboratory; Park, Gyuhae [Los Alamos National Laboratory; Angel, Marian [Los Alamos National Laboratory; Bement, Matthew [Los Alamos National Laboratory; Salvino, Liming [NSWC, CADEROCK

2009-01-01

Currently the Office of Naval Research is supporting the development of structural health monitoring (SHM) technology for U.S. Navy ship structures. This application is particularly challenging because of the physical size of these structures, the widely varying and often extreme operational and environmental conditions associated with these ships missions, lack of data from known damage conditions, limited sensing that was not designed specifically for SHM, and the management of the vast amounts of data that can be collected during a mission. This paper will first define a statistical pattern recognition paradigm for SHM by describing the four steps of (1) Operational Evaluation, (2) Data Acquisition, (3) Feature Extraction, and (4) Statistical Classification of Features as they apply to ship structures. Note that inherent in the last three steps of this process are additional tasks of data cleansing, compression, normalization and fusion. The presentation will discuss ship structure SHM challenges in the context of applying various SHM approaches to sea trials data measured on an aluminum multi-hull high-speed ship, the HSV-2 Swift. To conclude, the paper will discuss several outstanding issues that need to be addressed before SHM can make the transition from a research topic to actual field applications on ship structures and suggest approaches for addressing these issues.

Structural priority approach to fluid-structure interaction problems

International Nuclear Information System (INIS)

Au-Yang, M.K.; Galford, J.E.

1981-01-01

In a large class of dynamic problems occurring in nuclear reactor safety analysis, the forcing function is derived from the fluid enclosed within the structure itself. Since the structural displacement depends on the fluid pressure, which in turn depends on the structural boundaries, a rigorous approach to this class of problems involves simultaneous solution of the coupled fluid mechanics and structural dynamics equations with the structural response and the fluid pressure as unknowns. This paper offers an alternate approach to the foregoing problems. 8 refs

Structure soil structure interaction effects: Seismic analysis of safety related collocated concrete structures

International Nuclear Information System (INIS)

Joshi, J.R.

2000-01-01

The Process, Purification and Stack Buildings are collocated safety related concrete shear wall structures with plan dimensions in excess of 100 feet. An important aspect of their seismic analysis was the determination of structure soil structure interaction (SSSI) effects, if any. The SSSI analysis of the Process Building, with one other building at a time, was performed with the SASSI computer code for up to 50 frequencies. Each combined model had about 1500 interaction nodes. Results of the SSSI analysis were compared with those from soil structure interaction (SSI) analysis of the individual buildings, done with ABAQUS and SASSI codes, for three parameters: peak accelerations, seismic forces and the in-structure floor response spectra (FRS). The results may be of wider interest due to the model size and the potential applicability to other deep soil layered sites. Results obtained from the ABAQUS analysis were consistently higher, as expected, than those from the SSI and SSSI analyses using the SASSI. The SSSI effect between the Process and Purification Buildings was not significant. The Process and Stack Building results demonstrated that under certain conditions a massive structure can have an observable effect on the seismic response of a smaller and less stiff structure

An impedance function approach for soil-structure interaction analyses including structure-to-structure interaction effects

International Nuclear Information System (INIS)

Gantayat, A.; Kamil, H.

1981-01-01

The dynamic soil-structure and structure-to-structure interaction effects may be determined in one of the two ways: by modeling the entire soil-structure system by a finite-element model, or by using a frequency-dependent (or frequency-independent) impedance function approach. In seismic design of nuclear power plant structures, the normal practice is to use the first approach because of its simplicity and easy availability of computer codes to perform such analyses. However, in the finite-element approach, because of the size and cost restrictions, the three-dimensional behavior of the entire soil-structure system and the radiation damping in soil are only approximately included by using a two-dimensional finite-element mesh. In using the impedance function approach, the soil-structure analyses can be performed in four steps: (a) determination of the dynamic properties of the fixed base superstructure, (b) determination of foundation and structure impedance matrices and input motions, (c) evaluation of foundation motion, (d) analysis of the fixed base superstructure using computed foundation motion. (orig./RW)

Cooling pipeline disposing structure for large-scaled cryogenic structure

International Nuclear Information System (INIS)

Takahashi, Hiroyuki.

1996-01-01

The present invention concerns an electromagnetic force supporting structure for superconductive coils. As the size of a cryogenic structure is increased, since it takes much cooling time, temperature difference between cooling pipelines and the cryogenic structure is increased over a wide range, and difference of heat shrinkage is increased to increase thermal stresses. Then, in the cooling pipelines for a large scaled cryogenic structure, the cooling pipelines and the structure are connected by way of a thin metal plate made of a material having a heat conductivity higher than that of the material of the structure by one digit or more, and the thin metal plate is bent. The displacement between the cryogenic structure and the cooling pipelines caused by heat shrinkage is absorbed by the elongation/shrinkage of the bent structure of the thin metal plate, and the thermal stresses due to the displacement is reduced. In addition, the heat of the cryogenic structures is transferred by way of the thin metal plate. Then, the cooling pipelines can be secured to the cryogenic structure such that cooling by heat transfer is enabled by absorbing a great deviation or three dimensional displacement due to the difference of the temperature distribution between the cryogenic structure enlarged in the scale and put into the three dimensional shape, and the cooling pipelines. (N.H.)

Soil Retaining Structures : Development of models for structural analysis

NARCIS (Netherlands)

Bakker, K.J.

2000-01-01

The topic of this thesis is the development of models for the structural analysis of soil retaining structures. The soil retaining structures being looked at are; block revetments, flexible retaining walls and bored tunnels in soft soil. Within this context typical structural behavior of these

Totally laparoscopic feeding jejunostomy – a technique modification

Directory of Open Access Journals (Sweden)

Maciej Bobowicz

2011-12-01

Full Text Available In oncological patients with upper gastrointestinal tract tumours, dysphagia and cachexy necessitate gastrostomy orjejunostomy as the only options of enteral access for long-term feeding. In this article the authors describe a modifiedtechnique of laparoscopic feeding jejunostomy applied during the staging laparoscopy. A 48-year-old male patient withgastroesophageal junction tumour and a 68-year-old male patient with oesophageal tumour were operated on usingthe described technique. Exploratory laparoscopy was performed. Then the feeding jejunostomy was made usinga Cystofix® TUR catheter. The jejunum was fixed to the abdominal wall with four 2.0 Novafil™ transabdominal stitches.Two additional sutures were placed caudally about 4 cm and 8 cm from the jejunostomy, aiming at prevention ofjejunal torsion. Total operating time was 45 min. There was no blood loss. There were no intraoperative complications.The only adverse event was one jejunostomy wound infection that responded well to oral antibiotics. There were nomortalities. The described technique has most of the benefits of laparoscopic feeding jejunostomy with some stepsadded from the open operation making the procedure easier to perform as part of a staging operation with a relativelyshort additional operating time. The proposed transabdominal stitches make the technique easier to apply. Two additional‘anti-torsion sutures’ prevent postoperative volvulus. Use of the Cystofix catheter allows easy introduction of thecatheter into the peritoneal cavity and the jejunal lumen, providing a good seal at the same time. Further studies onlarger groups of patients are required to assess long-term outcomes of the proposed modified technique.

Structural biology at York Structural Biology Laboratory; laboratory information management systems for structural genomics

Czech Academy of Sciences Publication Activity Database

Dohnálek, Jan

2005-01-01

Roč. 12, č. 1 (2005), s. 3 ISSN 1211-5894. [Meeting of Structural Biologists /4./. 10.03.2005-12.03.2005, Nové Hrady] R&D Projects: GA MŠk(CZ) 1K05008 Keywords : structural biology * LIMS * structural genomics Subject RIV: CD - Macromolecular Chemistry

Structuralism, Post-Structuralism, and Neo-Liberalism: Assessing Foucault's Legacy.

Science.gov (United States)

Olssen, Mark

2003-01-01

Traces Foucault's distinctive commitment to "post-structuralism." Argues that under the influence of Nietzsche, Foucault's approach marks a distinct break with structuralism in several crucial aspects. What results is a materialist post-structuralism that is also distinctively different from the post-structuralism of Derrida, Lyotard,…

Analysis of Pumphouse RCC Frame Structure for Soil Structure Interaction

OpenAIRE

Mr A.S. Thombare; Prof. V.P. Kumbhar; Prof. A.H. Kumbhar

2016-01-01

When structure is built on ground some elements of structure are direct contact with soil. When loads are applied on structure internal forces are developed in both the structure as well as in soil. It results in deformation of both the components which are independent to each other. This are called soil structure interaction. The analysis is done by using (Bentley STAAD.Pro V8i Version 2007) software. The analysis carried out been pump house structure R.C.C. frame structure find ...

Structural behaviour of super-light structures

DEFF Research Database (Denmark)

Bagger, Anne; Hertz, Kristian Dahl

2010-01-01

structural functions: it leads load to the skeleton, it stabilizes the compression members of the skeleton, and it redistributes loads that are not optimal for the skeleton shape. In this paper, FE analysis is used to investigated the behaviour of a series of SLS beams of concrete, under varying stiffness......A new structural concept, called Super-light Structures (SLS), has recently been invented and patented at the Technical University of Denmark. The basic concept of SLS is to construct a skeleton of a stiff and strong material, such as ordinary or high strength concrete, and stabilize this skeleton...... with a lighter and softer material, such as lightweight concrete. The combined use of stiff and light material in SLS results in structures of high stiffness and low weight. The applied technology and the advantages of SLS are elaborated upon in [1] in these proceedings. The present paper focuses...

Effects of non-structural components and soil-structure interaction on the seismic response of framed structures

Science.gov (United States)

Ditommaso, Rocco; Auletta, Gianluca; Iacovino, Chiara; Nigro, Antonella; Carlo Ponzo, Felice

2017-04-01

In this paper, several nonlinear numerical models of reinforced concrete framed structures have been defined in order to evaluate the effects of non-structural elements and soil-structure interaction on the elastic dynamic behaviour of buildings. In the last few years, many and various studies have highlighted the significant effects derived from the interaction between structural and non-structural components on the main dynamic characteristics of a building. Usually, structural and non-structural elements act together, adding both masses and stiffness. The presence of infill panels is generally neglected in the design process of structural elements, although these elements can significantly increase the lateral stiffness of a structure leading to a modification in the dynamic properties. Particularly, at the Damage Limit State (where an elastic behaviour is expected), soil-structure interaction effects and non-structural elements may further affect the elastic natural period of buildings, changing the spectral accelerations compared with those provided by seismic codes in case of static analyses. In this work, a parametric study has been performed in order to evaluate the elastic fundamental period of vibration of buildings as a function of structural morphology (height, plan area, ratio between plan dimensions), infills presence and distribution and soil characteristics. Acknowledgements This study was partially funded by the Italian Department of Civil Protection within the project DPC-RELUIS 2016 - RS4 ''Seismic observatory of structures and health monitoring'' and by the "Centre of Integrated Geomorphology for the Mediterranean Area - CGIAM" within the Framework Agreement with the University of Basilicata "Study, Research and Experimentation in the Field of Analysis and Monitoring of Seismic Vulnerability of Strategic and Relevant Buildings for the purposes of Civil Protection and Development of Innovative Strategies of Seismic Reinforcement".

Analysis of crack propagation in concrete structures with structural information entropy

Institute of Scientific and Technical Information of China (English)

无

2010-01-01

The propagation of cracks in concrete structures causes energy dissipation and release, and also causes energy redistribution in the structures. Entropy can characterize the energy redistribution. To investigate the relation between the propagation of cracks and the entropy in concrete structures, cracked concrete structures are treated as dissipative structures. Structural information entropy is defined for concrete structures. A compact tension test is conducted. Meanwhile, numerical simulations are also carried out. Both the test and numerical simulation results show that the structural information entropy in the structures can characterize the propagation of cracks in concrete structures.

Spatial-structural interaction and strain energy structural optimisation

NARCIS (Netherlands)

Hofmeyer, H.; Davila Delgado, J.M.; Borrmann, A.; Geyer, P.; Rafiq, Y.; Wilde, de P.

2012-01-01

A research engine iteratively transforms spatial designs into structural designs and vice versa. Furthermore, spatial and structural designs are optimised. It is suggested to optimise a structural design by evaluating the strain energy of its elements and by then removing, adding, or changing the

Structural cladding /clad structures:

DEFF Research Database (Denmark)

Beim, Anne

2013-01-01

tendencies, which can be traced in the use of materials, the structural features and the construction details of building systems in selected architectural works. With a particular focus at heavy constructions made of solid wood and masonry, and light weight constructions made of wooden frame structures...... and steel profiles, it is the intention to analyze, compare, and discuss how these various construction solutions point out strategies for development based on fundamentally different mindsets. The research questions address the following issues: How to learn from traditional construction principles: When...

Structural system identification: Structural dynamics model validation

Energy Technology Data Exchange (ETDEWEB)

Red-Horse, J.R.

1997-04-01

Structural system identification is concerned with the development of systematic procedures and tools for developing predictive analytical models based on a physical structure`s dynamic response characteristics. It is a multidisciplinary process that involves the ability (1) to define high fidelity physics-based analysis models, (2) to acquire accurate test-derived information for physical specimens using diagnostic experiments, (3) to validate the numerical simulation model by reconciling differences that inevitably exist between the analysis model and the experimental data, and (4) to quantify uncertainties in the final system models and subsequent numerical simulations. The goal of this project was to develop structural system identification techniques and software suitable for both research and production applications in code and model validation.

A Review of Structure Construction of Silk Fibroin Biomaterials from Single Structures to Multi-Level Structures

Directory of Open Access Journals (Sweden)

Yu Qi

2017-03-01

Full Text Available The biological performance of artificial biomaterials is closely related to their structure characteristics. Cell adhesion, migration, proliferation, and differentiation are all strongly affected by the different scale structures of biomaterials. Silk fibroin (SF, extracted mainly from silkworms, has become a popular biomaterial due to its excellent biocompatibility, exceptional mechanical properties, tunable degradation, ease of processing, and sufficient supply. As a material with excellent processability, SF can be processed into various forms with different structures, including particulate, fiber, film, and three-dimensional (3D porous scaffolds. This review discusses and summarizes the various constructions of SF-based materials, from single structures to multi-level structures, and their applications. In combination with single structures, new techniques for creating special multi-level structures of SF-based materials, such as micropatterning and 3D-printing, are also briefly addressed.

Medial structure generation for registration of anatomical structures

DEFF Research Database (Denmark)

Vera, Sergio; Gil, Debora; Kjer, Hans Martin

2017-01-01

structures. Methods for generation of medial structures, however, are prone to the generation of medial artifacts (spurious branches) that traditionally need to be pruned before the medial structure can be used for further computations. The act of pruning can affect main sections of the medial surface......Medial structures (skeletons and medial manifolds) have shown capacity to describe shape in a compact way. In the field of medical imaging, they have been employed to enrich the description of organ anatomy, to improve segmentation, or to describe the organ position in relation to surrounding...

Magnetic multilayer structure

Science.gov (United States)

Herget, Philipp; O'Sullivan, Eugene J.; Romankiw, Lubomyr T.; Wang, Naigang; Webb, Bucknell C.

2016-07-05

A mechanism is provided for an integrated laminated magnetic device. A substrate and a multilayer stack structure form the device. The multilayer stack structure includes alternating magnetic layers and diode structures formed on the substrate. Each magnetic layer in the multilayer stack structure is separated from another magnetic layer in the multilayer stack structure by a diode structure.

Scintillator structures

International Nuclear Information System (INIS)

Cusano, D.A.; Prener, J.S.

1978-01-01

Distributed phosphor scintillator structures providing superior optical coupling to photoelectrically responsive devices together with methods for fabricating said scintillator structures are disclosed. In accordance with one embodiment of the invention relating to scintillator structures, the phosphor is distributed in a 'layered' fashion with certain layers being optically transparent so that the visible wavelength output of the scintillator is better directed to detecting devices. In accordance with another embodiment of the invention relating to scintillator structures, the phosphor is distributed throughout a transparent matrix in a continuous fashion whereby emitted light is more readily transmitted to a photodetector. Methods for fabricating said distributed phosphor scintillator structures are also disclosed. (Auth.)

Seismic characteristics and identification of negative flower structures, positive flower structures, and positive structural inversion

Energy Technology Data Exchange (ETDEWEB)

Harding, T.P.

1985-04-01

Negative and positive flower structures and positive inverted structures imply specific modes of formation, and their distinctive characteristics make them important criteria for the identification of certain structural styles. A negative flower structure from the Andaman Sea consists of a shallow synform bounded by upward-spreading strands of a wrench fault that have mostly normal separations. Paralleling monoclines and oblique, en echelon normal faults flank the divergent wrench fault. A positive flower structure from the Ardmore basin, Oklahoma, consists of a shallow antiform displaced by the upward diverging strands of a wrench fault that have mostly reverse separations. En echelon folds are present on either side of this convergent wrench fault. Positive structural inversion at the Rambutan oil field, South Sumatra basin, has formed a shallow anticlinorium and has partly uplifted the underlying graben. Deeper fault segments bounding the graben have retained their normal fault profiles, but at shallow levels some of these faults have reverse separations.

Structure to self-structuring: infrastructures and processes in neurobehavioural rehabilitation.

Science.gov (United States)

Jackson, Howard F; Hague, Gemma; Daniels, Leanne; Aguilar, Ralph; Carr, Darren; Kenyon, William

2014-01-01

The importance of structure in post-acute brain injury rehabilitation is repeatedly mentioned in clinical practice. However, there has been little exploration of the key elements of structure that promote greater levels of functioning and emotional/behavioural stability and how these elements are optimally integrated within the infrastructure of a rehabilitation service. The nature of structure and why it is helpful is explored initially. Thereafter, the processes involved in transition from externally supported structure to the client 'self-structuring' are described. The infrastructure for facilitating these transitional processes are considered in terms of the design of services for systemic neurorehabilitation encompassing environmental factors (e.g. living environments, vocational and recreational options, step-up services and social milieus), therapeutic alliances (rehabilitation professionals, family, friends), organisational structures (service delivery, rehabilitation coaching, transdisciplinary teams) and rehabilitation philosophies and practice. It is concluded that the process of supporting individuals to transition from the 'structure' of the environment and other people towards self-structuring skills is a critical process in rehabilitation. This is reliant upon a comprehensive and robust organisational infrastructure that can successfully and flexibly integrate the core elements of structure across a transitional pathway towards increased independence and self-structuring.

Lightweight Materials and Structures (LMS): Inflatable Structures

Data.gov (United States)

National Aeronautics and Space Administration —  Current inflatable structures are designed on the restraint layer’s short term properties with a Factor of Safety of 4 due to lack of long-term data on structural...

Structural deformation upon protein-protein interaction: a structural alphabet approach.

Science.gov (United States)

Martin, Juliette; Regad, Leslie; Lecornet, Hélène; Camproux, Anne-Claude

2008-02-28

In a number of protein-protein complexes, the 3D structures of bound and unbound partners significantly differ, supporting the induced fit hypothesis for protein-protein binding. In this study, we explore the induced fit modifications on a set of 124 proteins available in both bound and unbound forms, in terms of local structure. The local structure is described thanks to a structural alphabet of 27 structural letters that allows a detailed description of the backbone. Using a control set to distinguish induced fit from experimental error and natural protein flexibility, we show that the fraction of structural letters modified upon binding is significantly greater than in the control set (36% versus 28%). This proportion is even greater in the interface regions (41%). Interface regions preferentially involve coils. Our analysis further reveals that some structural letters in coil are not favored in the interface. We show that certain structural letters in coil are particularly subject to modifications at the interface, and that the severity of structural change also varies. These information are used to derive a structural letter substitution matrix that summarizes the local structural changes observed in our data set. We also illustrate the usefulness of our approach to identify common binding motifs in unrelated proteins. Our study provides qualitative information about induced fit. These results could be of help for flexible docking.

Structural deformation upon protein-protein interaction: A structural alphabet approach

Directory of Open Access Journals (Sweden)

Lecornet Hélène

2008-02-01

Full Text Available Abstract Background In a number of protein-protein complexes, the 3D structures of bound and unbound partners significantly differ, supporting the induced fit hypothesis for protein-protein binding. Results In this study, we explore the induced fit modifications on a set of 124 proteins available in both bound and unbound forms, in terms of local structure. The local structure is described thanks to a structural alphabet of 27 structural letters that allows a detailed description of the backbone. Using a control set to distinguish induced fit from experimental error and natural protein flexibility, we show that the fraction of structural letters modified upon binding is significantly greater than in the control set (36% versus 28%. This proportion is even greater in the interface regions (41%. Interface regions preferentially involve coils. Our analysis further reveals that some structural letters in coil are not favored in the interface. We show that certain structural letters in coil are particularly subject to modifications at the interface, and that the severity of structural change also varies. These information are used to derive a structural letter substitution matrix that summarizes the local structural changes observed in our data set. We also illustrate the usefulness of our approach to identify common binding motifs in unrelated proteins. Conclusion Our study provides qualitative information about induced fit. These results could be of help for flexible docking.

DNA secondary structures: stability and function of G-quadruplex structures

Science.gov (United States)

Bochman, Matthew L.; Paeschke, Katrin; Zakian, Virginia A.

2013-01-01

In addition to the canonical double helix, DNA can fold into various other inter- and intramolecular secondary structures. Although many such structures were long thought to be in vitro artefacts, bioinformatics demonstrates that DNA sequences capable of forming these structures are conserved throughout evolution, suggesting the existence of non-B-form DNA in vivo. In addition, genes whose products promote formation or resolution of these structures are found in diverse organisms, and a growing body of work suggests that the resolution of DNA secondary structures is critical for genome integrity. This Review focuses on emerging evidence relating to the characteristics of G-quadruplex structures and the possible influence of such structures on genomic stability and cellular processes, such as transcription. PMID:23032257

Hybrid modelling of soil-structure interaction for embedded structures

International Nuclear Information System (INIS)

Gupta, S.; Penzien, J.

1981-01-01

The basic methods currently being used for the analysis of soil-structure interaction fail to properly model three-dimensional embedded structures with flexible foundations. A hybrid model for the analysis of soil-structure interaction is developed in this investigation which takes advantage of the desirable features of both the finite element and substructure methods and which minimizes their undesirable features. The hybrid model is obtained by partitioning the total soil-structure system into a nearfield and a far-field with a smooth hemispherical interface. The near-field consists of the structure and a finite region of soil immediately surrounding its base. The entire near-field may be modelled in three-dimensional form using the finite element method; thus, taking advantage of its ability to model irregular geometries, and the non-linear soil behavior in the immediate vicinity of the structure. (orig./WL)

SSI [soil-structure interactions] and structural benchmarks

International Nuclear Information System (INIS)

Philippacopoulos, A.J.; Miller, C.A.; Costantino, C.J.; Graves, H.

1986-01-01

This paper presents the latest results of the ongoing program entitled, ''Standard Problems for Structural Computer Codes'', currently being worked on at BNL for the USNRC, Office of Nuclear Regulatory Research. During FY 1986, efforts were focussed on three tasks, namely, (1) an investigation of ground water effects on the response of Category I structures, (2) the Soil-Structure Interaction Workshop and (3) studies on structural benchmarks associated with Category I structures. The objective of the studies on ground water effects is to verify the applicability and the limitations of the SSI methods currently used by the industry in performing seismic evaluations of nuclear plants which are located at sites with high water tables. In a previous study by BNL (NUREG/CR-4588), it has been concluded that the pore water can influence significantly the soil-structure interaction process. This result, however, is based on the assumption of fully saturated soil profiles. Consequently, the work was further extended to include cases associated with variable water table depths. In this paper, results related to ''cut-off'' depths beyond which the pore water effects can be ignored in seismic calculations, are addressed. Comprehensive numerical data are given for soil configurations typical to those encountered in nuclear plant sites. These data were generated by using a modified version of the SLAM code which is capable of handling problems related to the dynamic response of saturated soils

Concrete structures. Contribution to the safety assessment of existing structures

Directory of Open Access Journals (Sweden)

D. COUTO

Full Text Available The safety evaluation of an existing concrete structure differs from the design of new structures. The partial safety factors for actions and resistances adopted in the design phase consider uncertainties and inaccuracies related to the building processes of structures, variability of materials strength and numerical approximations of the calculation and design processes. However, when analyzing a finished structure, a large number of unknown factors during the design stage are already defined and can be measured, which justifies a change in the increasing factors of the actions or reduction factors of resistances. Therefore, it is understood that safety assessment in existing structures is more complex than introducing security when designing a new structure, because it requires inspection, testing, analysis and careful diagnose. Strong knowledge and security concepts in structural engineering are needed, as well as knowledge about the materials of construction employed, in order to identify, control and properly consider the variability of actions and resistances in the structure. With the intention of discussing this topic considered complex and diffuse, this paper presents an introduction to the safety of concrete structures, a synthesis of the recommended procedures by Brazilian standards and another codes, associated with the topic, as well a realistic example of the safety assessment of an existing structure.

Space Structure Development

Science.gov (United States)

Smith, Thomas

2015-01-01

The duration of my Summer 2015 Internship Tour at NASA's Johnson Space Center was spent working in the Structural Engineering Division's Structures Branch. One of the two main roles of the Structures Branch, ES2, is to ensure the structural integrity of spacecraft vehicles and the structural subsystems needed to support those vehicles. The other main objective of this branch is to develop the lightweight structures that are necessary to take humans beyond Low-Earth Orbit. Within ES2, my four projects involved inflatable space structure air bladder material testing; thermal and impact material testing for spacecraft windows; structural analysis on a joint used in the Boeing CST-100 airbag system; and an additive manufacturing design project.

Structural Health Monitoring Based on Combined Structural Global and Local Frequencies

Directory of Open Access Journals (Sweden)

Jilin Hou

2014-01-01

Full Text Available This paper presents a parameter estimation method for Structural Health Monitoring based on the combined measured structural global frequencies and structural local frequencies. First, the global test is experimented to obtain the low order modes which can reflect the global information of the structure. Secondly, the mass is added on the member of structure to increase the local dynamic characteristic and to make the member have local primary frequency, which belongs to structural local frequency and is sensitive to local parameters. Then the parameters of the structure can be optimized accurately using the combined structural global frequencies and structural local frequencies. The effectiveness and accuracy of the proposed method are verified by the experiment of a space truss.

Nonlinear seismic soil-structure interaction analysis of nuclear power plant structures

International Nuclear Information System (INIS)

Khanna, J.K.; Setlur, A.V.; Pathak, D.V.

1977-01-01

The heterogeneous and nonlinear soil medium and the detailed three-dimensional structure are synthesized to determine the seismic response to soil-structure systems. The approach is particularly attractive in a design office environment since it: a) leads to interactive motion at the soil-structure interface; b) uses existing public domain programs such as SAPIV, LUSH and FLUSH with marginal modifications; and c) meets current regulatory requirements for soil-structure interaction analysis. Past methods differ from each other depending on the approach adopted for soil and structure representations and procedures for solving the governing differential equations. Advantages and limitations of these methods are reviewed. In the current approach, the three-dimensional structure is represented by the dynamic characteristics of its fixed base condition. This representation is ideal when structures are designed to be within elastic range. An important criterion is the design of the nuclear power plant structures. Model damping coefficients are varied to reflect the damping properties of different structural component materials. The detailed structural model is systematically reduced to reflect important dynamic behavior with simultaneous storing of intermediate information for retrieval of detailed structural response. Validity of the approach has been established with simple numerical experiments. (Auth.)

Structural Evaluation Procedures for Heavy Wood Truss Structures

National Research Council Canada - National Science Library

Issa, Mohsen

1998-01-01

.... An evaluation procedure for wood structures differs from conventional methods used in steel, concrete, and masonry structures because, in wood construction, the allowable stresses used in design...

Scintillator structure

International Nuclear Information System (INIS)

Cusano, D.A.; Prener, J.S.

1979-01-01

A scintillator structure comprises at least one layer of transparent fused quartz with a phosphor coating on one or both sides adjacent to at least one transparent layer of epoxy resin which directs light from the phosphor to a detector. The phosphor layer may be formed from a powder optionally with a binder, a single crystal or a melt, or by evaporation or sintering. A plurality of multiple layers may be used or the structure tilted for greater absorption. The structure may be surrounded by another such structure optionally operating in cascade with the first. Many phosphors are specified. A scintillator structure comprises phosphor particles dispersed in epoxy resin or copoly imide-silicone and cast in a multi-compartment box with long sides transparent to X-rays and dividers opaque to X-rays. (UK)

Design optimisation of the ATLAS Barrel Toroid structure - the warm structure

International Nuclear Information System (INIS)

Daeel, A.; Desvard, J-P.; Pabot, Y.; Sun, Z.; Hille, H. van; Vedrine, P.

2001-01-01

The magnetic bending of muon tracks for the ATLAS Muon Spectrometer is provided by the large air-core toroid magnets. The Barrel Toroid structure, named the warm structure, is an open structure inside which the muon chambers are installed. The physics performance of the muon spectrometer imposes stringent requirements on the design of the warm structure. It should support the muon chambers with required precision and stability, the deformation of the structure must be minimised. At the same time, the quantities of the materials used in the structure must also be minimised. Through extensive structural analyses, the design optimisation has been achieved to fit with the physics requirements. This paper gives an overview on the design considerations of the warm structure

Aerospace structural design process improvement using systematic evolutionary structural modeling

Science.gov (United States)

Taylor, Robert Michael

2000-10-01

A multidisciplinary team tasked with an aircraft design problem must understand the problem requirements and metrics to produce a successful design. This understanding entails not only knowledge of what these requirements and metrics are, but also how they interact, which are most important (to the customer as well as to aircraft performance), and who in the organization can provide pertinent knowledge for each. In recent years, product development researchers and organizations have developed and successfully applied a variety of tools such as Quality Function Deployment (QFD) to coordinate multidisciplinary team members. The effectiveness of these methods, however, depends on the quality and fidelity of the information that team members can input. In conceptual aircraft design, structural information is of lower quality compared to aerodynamics or performance because it is based on experience rather than theory. This dissertation shows how advanced structural design tools can be used in a multidisciplinary team setting to improve structural information generation and communication through a systematic evolution of structural detail. When applied to conceptual design, finite element-based structural design tools elevate structural information to the same level as other computationally supported disciplines. This improved ability to generate and communicate structural information enables a design team to better identify and meet structural design requirements, consider producibility issues earlier, and evaluate structural concepts. A design process experiment of a wing structural layout in collaboration with an industrial partner illustrates and validates the approach.

Discrete Optimization of Internal Part Structure via SLM Unit Structure-Performance Database

Directory of Open Access Journals (Sweden)

Li Tang

2018-01-01

Full Text Available The structural optimization of the internal structure of parts based on three-dimensional (3D printing has been recognized as being important in the field of mechanical design. The purpose of this paper is to present a creation of a unit structure-performance database based on the selective laser melting (SLM, which contains various structural units with different functions and records their structure and performance characteristics so that we can optimize the internal structure of parts directly, according to the database. The method of creating the unit structure-performance database was introduced in this paper and several structural units of the unit structure-performance database were introduced. The bow structure unit was used to show how to create the structure-performance database of the unit as an example. Some samples of the bow structure unit were designed and manufactured by SLM. These samples were tested in the WDW-100 compression testing machine to obtain their performance characteristics. After this, the paper collected all data regarding unit structure parameters, weight, performance characteristics, and other data; and, established a complete set of data from the bow structure unit for the unit structure-performance database. Furthermore, an aircraft part was reconstructed conveniently to be more lightweight according to the unit structure-performance database. Its weight was reduced by 36.8% when compared with the original structure, while the strength far exceeded the requirements.

Structure of simple liquids; Structure des liquides simples

Energy Technology Data Exchange (ETDEWEB)

Blain, J F [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

1969-07-01

The results obtained by application to argon and sodium of the two important methods of studying the structure of liquids: scattering of X-rays and neutrons, are presented on one hand. On the other hand the principal models employed for reconstituting the structure of simple liquids are exposed: mathematical models, lattice models and their derived models, experimental models. (author) [French] On presente d'une part les resultats obtenus par application a l'argon et au sodium des deux principales methodes d'etude de la structure des liquides: la diffusion des rayons X et la diffusion des neutrons; d'autre part, les principaux modeles employes pour reconstituer la structure des liquides simples sont exposes: modeles mathematiques, modeles des reseaux et modeles derives, modeles experimentaux. (auteur)

Structural biology by NMR: structure, dynamics, and interactions.

Directory of Open Access Journals (Sweden)

Phineus R L Markwick

2008-09-01

Full Text Available The function of bio-macromolecules is determined by both their 3D structure and conformational dynamics. These molecules are inherently flexible systems displaying a broad range of dynamics on time-scales from picoseconds to seconds. Nuclear Magnetic Resonance (NMR spectroscopy has emerged as the method of choice for studying both protein structure and dynamics in solution. Typically, NMR experiments are sensitive both to structural features and to dynamics, and hence the measured data contain information on both. Despite major progress in both experimental approaches and computational methods, obtaining a consistent view of structure and dynamics from experimental NMR data remains a challenge. Molecular dynamics simulations have emerged as an indispensable tool in the analysis of NMR data.

Task structure, need for structure, and creativity

NARCIS (Netherlands)

Rietzschel, Eric; Slijkhuis, Marjette; Van Yperen, Nico W.

2014-01-01

Although creativity is often seen as requiring spontaneity and flexibility, recent work suggests that there is creative potential in a structured and systematic approach as well. In a series of four experiments, we show that when Personal Need for Structure (PNS) is high, either chronic (Study 1) or

Electron-phonon coupling from finite differences

Science.gov (United States)

Monserrat, Bartomeu

2018-02-01

The interaction between electrons and phonons underlies multiple phenomena in physics, chemistry, and materials science. Examples include superconductivity, electronic transport, and the temperature dependence of optical spectra. A first-principles description of electron-phonon coupling enables the study of the above phenomena with accuracy and material specificity, which can be used to understand experiments and to predict novel effects and functionality. In this topical review, we describe the first-principles calculation of electron-phonon coupling from finite differences. The finite differences approach provides several advantages compared to alternative methods, in particular (i) any underlying electronic structure method can be used, and (ii) terms beyond the lowest order in the electron-phonon interaction can be readily incorporated. But these advantages are associated with a large computational cost that has until recently prevented the widespread adoption of this method. We describe some recent advances, including nondiagonal supercells and thermal lines, that resolve these difficulties, and make the calculation of electron-phonon coupling from finite differences a powerful tool. We review multiple applications of the calculation of electron-phonon coupling from finite differences, including the temperature dependence of optical spectra, superconductivity, charge transport, and the role of defects in semiconductors. These examples illustrate the advantages of finite differences, with cases where semilocal density functional theory is not appropriate for the calculation of electron-phonon coupling and many-body methods such as the GW approximation are required, as well as examples in which higher-order terms in the electron-phonon interaction are essential for an accurate description of the relevant phenomena. We expect that the finite difference approach will play a central role in future studies of the electron-phonon interaction.

Global and local curvature in density functional theory.

Science.gov (United States)

Zhao, Qing; Ioannidis, Efthymios I; Kulik, Heather J

2016-08-07

Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a "+U" correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc-Cu) and ligand strength (CO, NH3, and H2O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.

Structural design of nuclear power plant using stiffened steel plate concrete structure

International Nuclear Information System (INIS)

Moon, Ilhwan; Kim, Sungmin; Mun, Taeyoup; Kim, Keunkyeong; Sun, Wonsang

2009-01-01

Nuclear power is an alternative energy source that is conducive to mitigate the environmental strains. The countries having nuclear power plants are encouraging research and development sector to find ways to construct safer and more economically feasible nuclear power plants. Modularization using Steel Plate Concrete(SC) structure has been proposed as a solution to these efforts. A study of structural modules using SC structure has been performed for shortening of construction period and enhancement of structural safety of NPP structures in Korea. As a result of the research, the design code and design techniques based on limit state design method has been developed. The design code has been developed through various structural tests and theoretical studies, and it has been modified by application design of SC structure for NPP buildings. The code consists of unstiffened SC wall design, stiffened SC wall design, Half-SC slab design, stud design, connection design and so on. The stiffened steel plate concrete(SSC) wall is SC structure whose steel plates with ribs are composed on both sides of the concrete wall, and this structure was developed for improved constructability and safety of SC structure. This paper explains a design application of SC structure for a sample building specially devised to reflect all of major structural properties of main buildings of APR1400. In addition, Stiffening effect of SSC structure is evaluated and structural efficiency of SSC structure is verified in comparison with that of unstiffened SC structure. (author)

Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.

Science.gov (United States)

Chai, Jeng-Da

2017-01-28

We propose hybrid schemes incorporating exact exchange into thermally assisted-occupation-density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a few simple modifications, global and range-separated hybrid functionals in Kohn-Sham density functional theory (KS-DFT) can be combined seamlessly with TAO-DFT. In comparison with global hybrid functionals in KS-DFT, the resulting global hybrid functionals in TAO-DFT yield promising performance for systems with strong static correlation effects (e.g., the dissociation of H 2 and N 2 , twisted ethylene, and electronic properties of linear acenes), while maintaining similar performance for systems without strong static correlation effects. Besides, a reasonably accurate description of noncovalent interactions can be efficiently achieved through the inclusion of dispersion corrections in hybrid TAO-DFT. Relative to semilocal density functionals in TAO-DFT, global hybrid functionals in TAO-DFT are generally superior in performance for a wide range of applications, such as thermochemistry, kinetics, reaction energies, and optimized geometries.

Sensing the News: User Experiences when Reading Locative News

Directory of Open Access Journals (Sweden)

Kjetil Vaage Øie

2012-02-01

Full Text Available This article focuses on user experiences on reading location-aware news on the mobile platform and aims to explore what experiences this kind of locative journalism generates and how such experiences change the users’ social interaction with news. We produced a specially designed mobile application and tailored news stories specific to this project called LocaNews in order to explore participants’ relation to the content in this journalistic format. The result is generated through a field study and a questionnaire of 32 people to find out how they experience the news presented in this format. The user participants’ responses are analyzed based on their news experiences, contextualizing places and their social interaction with the news within this form of journalism. Results showed that the local, semi-local and non-local user approaches the locative news in a different manner, but that the average user found this kind of news more interesting and more informative than ordinary news. The participants also have a problem identifying this as journalism, rather than an information service.

Strategy implemented through structuring and new structures

DEFF Research Database (Denmark)

Nielsen, Renate

Research objective: With the purpose of generating a new understanding of how development in organisations take place, an interpretive perspective at continuous processes in organisations will be applied: more specifically at how organisational interpretation forms an organisation's strategy...... and how the strategy is implemented through structuring, new structures and routines....

Atomic-level structure and structure-property relationship in metallic glass

Science.gov (United States)

Cheng, Yongqiang

One of the key tasks in material science is to understand the structure and structure-property relationship. The recently emerging bulk metallic glasses (BMGs) have demonstrated unique properties, especially intriguing mechanical properties such as their high strength and high propensity to localize deformation in shear bands. However, a comprehensive understanding of the structure of BMGs has been hindered by the complexity of these amorphous materials. Even more challenging is the structure-property correlation, which has been well established in crystals but has been seriously lacking for BMGs. This thesis presents a systematic study of the atomic-level structures of two representative BMGs, Cu-Zr and Cu-Zr-Al. The interpenetrating Cu-centered icosahedral clusters have been identified to be the primary structural feature. The fraction of icosahedra increases with increasing Cu or Al contents, and with decreasing cooling rate. The effect of Al in improving the icosahedral order is two-fold: the geometric effect due to the atomic-size mismatch and the chemical effect originated from the Cu-Al bond shortening. The resolved structure is used to study the structure-property relationship. The full icosahedra are found to be responsible for the dynamical slowdown of the supercooled liquid, which underlies the non-Arrhenius behavior, and explains the composition dependence of glass transition temperature, glass forming ability, and the room temperature strength. By simulated deformation, the initiation of plasticity and tendency for strain localization are also investigated. The full icosahedra are found to be the most rigid and resistant cluster with solid-like character, while the unstable clusters with liquid-like character serve as the fertile sites for initiating shear transformations. In addition, the elastic moduli are calculated and analyzed, and the origins of the different configurational dependence of shear modulus (G) and bulk modulus ( B) are explained. The

Structuralism.

Science.gov (United States)

Piaget, Jean

Provided is an overview of the analytical method known as structuralism. The first chapter discusses the three key components of the concept of a structure: the view of a system as a whole instead of so many parts; the study of the transformations in the system; and the fact that these transformations never lead beyond the system but always…

Properties of MgO to 1.2 TPa from high-precision experiments on Sandia's Z machine and first-principles simulations using QMC and DFT

Science.gov (United States)

Shulenburger, Luke

2015-11-01

MgO is a major constituent of Earth's mantle, the rocky cores of gas giants and is a likely component of the interiors of many exoplanets. The high pressure - high temperature behavior of MgO directly affects equation of state models for planetary structure and formation. In this work, we examine MgO under extreme conditions using experimental and theoretical methods to determine the phase diagram and transport properties. Using plate impact experiments on Sandia's Z facility a low entropy solid-solid phase transition from B1 to B2 is clearly determined. The melting transition, on the other hand, is subtle, involving little to no signal in us-up space. Theoretical work utilizing density functional theory (DFT) provides a complementary picture of the phase diagram. The solid-solid phase transition is identified through a series of quasi-harmonic phonon calculations and thermodynamic integration, while the melt boundary is found using phase coexistence calculations. The calculation of reflectivity along the Hugoniot and the influence of the ionic structure on the transport properties requires particular care because of the underestimation of the band gap and attendant overestimation of transport properties due to the use of semi-local density functional theory. We will explore the impact of this theoretical challenge and its potential solutions in this talk. Finally, understanding the behavior of MgO as the pressure releases from the Hugoniot state is a key ingredient to modeling giant impact events. We explore this regime both through additional DFT calculations and by observing the release state of the MgO into lower impedance materials. The integrated use of DFT simulations and high-accuracy shock experiments together provide a comprehensive understanding of MgO under extreme conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U

Building structures

CERN Document Server

Ambrose, James

2011-01-01

James Ambrose is Editor of the Parker/Ambrose Series of Simplified Design Guides. He practiced as an architect in California and Illinois and as a structural engineer in Illinois. He was a professor of architecture at the University of Southern California. Patrick Tripeny is an Associate Professor, former director of the School of Architecture, and the current Director of the Center for Teaching and Learning Excellence at the University of Utah. He is a licensed architect in California. He has been the recipient of a number of teaching awards at the local and national level for his work in teaching structures and design. With James Ambrose, he is the coauthor of Simplified Engineering for Architects and Builders, Eleventh Edition; Simplified Design of Steel Structures, Eighth Edition; Simplified Design of Concrete Structures, Eighth Edition; and Simplified Design of Wood Structures, Sixth Edition, all published by Wiley.

Robustness of Structures

DEFF Research Database (Denmark)

Faber, Michael Havbro; Vrouwenvelder, A.C.W.M.; Sørensen, John Dalsgaard

2011-01-01

In 2005, the Joint Committee on Structural Safety (JCSS) together with Working Commission (WC) 1 of the International Association of Bridge and Structural Engineering (IABSE) organized a workshop on robustness of structures. Two important decisions resulted from this workshop, namely...... ‘COST TU0601: Robustness of Structures’ was initiated in February 2007, aiming to provide a platform for exchanging and promoting research in the area of structural robustness and to provide a basic framework, together with methods, strategies and guidelines enhancing robustness of structures...... the development of a joint European project on structural robustness under the COST (European Cooperation in Science and Technology) programme and the decision to develop a more elaborate document on structural robustness in collaboration between experts from the JCSS and the IABSE. Accordingly, a project titled...

A density functional theory based approach for predicting melting points of ionic liquids.

Science.gov (United States)

Chen, Lihua; Bryantsev, Vyacheslav S

2017-02-01

Accurate prediction of melting points of ILs is important both from the fundamental point of view and from the practical perspective for screening ILs with low melting points and broadening their utilization in a wider temperature range. In this work, we present an ab initio approach to calculate melting points of ILs with known crystal structures and illustrate its application for a series of 11 ILs containing imidazolium/pyrrolidinium cations and halide/polyatomic fluoro-containing anions. The melting point is determined as a temperature at which the Gibbs free energy of fusion is zero. The Gibbs free energy of fusion can be expressed through the use of the Born-Fajans-Haber cycle via the lattice free energy of forming a solid IL from gaseous phase ions and the sum of the solvation free energies of ions comprising IL. Dispersion-corrected density functional theory (DFT) involving (semi)local (PBE-D3) and hybrid exchange-correlation (HSE06-D3) functionals is applied to estimate the lattice enthalpy, entropy, and free energy. The ions solvation free energies are calculated with the SMD-generic-IL solvation model at the M06-2X/6-31+G(d) level of theory under standard conditions. The melting points of ILs computed with the HSE06-D3 functional are in good agreement with the experimental data, with a mean absolute error of 30.5 K and a mean relative error of 8.5%. The model is capable of accurately reproducing the trends in melting points upon variation of alkyl substituents in organic cations and replacement one anion by another. The results verify that the lattice energies of ILs containing polyatomic fluoro-containing anions can be approximated reasonably well using the volume-based thermodynamic approach. However, there is no correlation of the computed lattice energies with molecular volume for ILs containing halide anions. Moreover, entropies of solid ILs follow two different linear relationships with molecular volume for halides and polyatomic fluoro

Improving the accuracy of protein secondary structure prediction using structural alignment

Directory of Open Access Journals (Sweden)

Gallin Warren J

2006-06-01

Full Text Available Abstract Background The accuracy of protein secondary structure prediction has steadily improved over the past 30 years. Now many secondary structure prediction methods routinely achieve an accuracy (Q3 of about 75%. We believe this accuracy could be further improved by including structure (as opposed to sequence database comparisons as part of the prediction process. Indeed, given the large size of the Protein Data Bank (>35,000 sequences, the probability of a newly identified sequence having a structural homologue is actually quite high. Results We have developed a method that performs structure-based sequence alignments as part of the secondary structure prediction process. By mapping the structure of a known homologue (sequence ID >25% onto the query protein's sequence, it is possible to predict at least a portion of that query protein's secondary structure. By integrating this structural alignment approach with conventional (sequence-based secondary structure methods and then combining it with a "jury-of-experts" system to generate a consensus result, it is possible to attain very high prediction accuracy. Using a sequence-unique test set of 1644 proteins from EVA, this new method achieves an average Q3 score of 81.3%. Extensive testing indicates this is approximately 4–5% better than any other method currently available. Assessments using non sequence-unique test sets (typical of those used in proteome annotation or structural genomics indicate that this new method can achieve a Q3 score approaching 88%. Conclusion By using both sequence and structure databases and by exploiting the latest techniques in machine learning it is possible to routinely predict protein secondary structure with an accuracy well above 80%. A program and web server, called PROTEUS, that performs these secondary structure predictions is accessible at http://wishart.biology.ualberta.ca/proteus. For high throughput or batch sequence analyses, the PROTEUS programs

Shell-like structures

CERN Document Server

Altenbach, Holm

2011-01-01

In this volume, scientists and researchers from industry discuss the new trends in simulation and computing shell-like structures. The focus is put on the following problems: new theories (based on two-dimensional field equations but describing non-classical effects), new constitutive equations (for materials like sandwiches, foams, etc. and which can be combined with the two-dimensional shell equations), complex structures (folded, branching and/or self intersecting shell structures, etc.) and shell-like structures on different scales (for example: nano-tubes) or very thin structures (similar

Basic structural dynamics

CERN Document Server

Anderson, James C

2012-01-01

A concise introduction to structural dynamics and earthquake engineering Basic Structural Dynamics serves as a fundamental introduction to the topic of structural dynamics. Covering single and multiple-degree-of-freedom systems while providing an introduction to earthquake engineering, the book keeps the coverage succinct and on topic at a level that is appropriate for undergraduate and graduate students. Through dozens of worked examples based on actual structures, it also introduces readers to MATLAB, a powerful software for solving both simple and complex structural d

Some considerations on the dynamic structure-soil-structure interactions analysis

International Nuclear Information System (INIS)

Matthees, W.

1979-01-01

A mixed method has been developed for the approximate analysis of soil-structure or structure-soil-structure interaction problems due to earthquakes. In order to produce comparable results of interaction problems as well as for shallow and for deep soils due to the same earthquake excitation (accelerogram) situated always at the lower bedrock boundary, the analysis is performed in two steps: 1) Calculation of the complex transfer function and the response of the upper interior boundary of a layered soil-system which is connected at its top to a soil-structure-system, using the one-dimensional deconvolution. 2) By making a complete interaction analysis of the surface soil-structure-system using the interior boundary excitation of the calculated response from step 1. The depth of the soil-structure-system must be chosen large enough to exclude interaction effects down to the layered soil-system's interior boundary. (orig.)

Structures in sculptures

DEFF Research Database (Denmark)

Vanggaard, Ole

Conceptual design of structures in architecture involves a dialog between a structural and an architectural concept. The architecture is very often changed in this process. The dialog between the parties are described and well known. It is often very difficult to bridge the gab between...... the different concepts and find a final synthesis, but the problem is known. Large sculptures represent structural challenges. The design of the supports inside the structures reveals often a very different world from the outside view of the sculpture. The piece of art and its structure may have two very...... different lives. A sculpture of today may be very dissimilar from what we have seen earlier. The structure becomes sometimes a visual part of the art. Ultimately, there may not be any distinction between structure and art. The technical demand, the durability and the safety are just as important for a large...

Electromagnetic and structural interaction analysis of curved shell structures

International Nuclear Information System (INIS)

Horie, T.; Niho, T.

1993-01-01

This paper describes a finite element formulation of the eddy current and structure coupled problem for curved shell structures. Coupling terms produced by curved geometry as well as flat plate geometry were obtained. Both matrix equations for eddy current and structure were solved simultaneously using coupling sub-matrices. TEAM Workshop bench mark problem 16 was solved to verify the formulation and the computer code. Agreement with experimental results was very good for such plate problem. A coupled problem for cylindrical shell structure was also analyzed. Influence of each coupling term was examined. The next topic is the eigenvalues of the coupled equations. Although the coupled matrix equations are not symmetric, symmetry was obtained by introducing a symmetrizing variable. The eigenvalues of the coupled matrix equations are different from those obtained from the uncoupled equations because of the influence of the coupling sub-matrix components. Some parameters obtained by the eigenvalue analysis have characteristics of parameters which indicate the intensity of electromagnetic structural coupling effect. (author)

Structure of polysaccharide and structural analysis by x-ray

International Nuclear Information System (INIS)

Yuguchi, Yoshiaki

2010-01-01

Polysaccharides occur in plants and the living body in the solid, gel, or liquid. They have a highly structural diversity and possess the potential to be used for development of new materials and energy sources. So it is very important to understand their molecular structure under various conditions. This review introduces the structural characteristics of polysaccharides and the examples of their analysis by the X-ray scattering method. (author)

Combustible structural composites and methods of forming combustible structural composites

Science.gov (United States)

Daniels, Michael A.; Heaps, Ronald J.; Steffler, Eric D.; Swank, W. David

2013-04-02

Combustible structural composites and methods of forming same are disclosed. In an embodiment, a combustible structural composite includes combustible material comprising a fuel metal and a metal oxide. The fuel metal is present in the combustible material at a weight ratio from 1:9 to 1:1 of the fuel metal to the metal oxide. The fuel metal and the metal oxide are capable of exothermically reacting upon application of energy at or above a threshold value to support self-sustaining combustion of the combustible material within the combustible structural composite. Structural-reinforcing fibers are present in the composite at a weight ratio from 1:20 to 10:1 of the structural-reinforcing fibers to the combustible material. Other embodiments and aspects are disclosed.

Study of structural reliability of existing concrete structures

Science.gov (United States)

Druķis, P.; Gaile, L.; Valtere, K.; Pakrastiņš, L.; Goremikins, V.

2017-10-01

Structural reliability of buildings has become an important issue after the collapse of a shopping center in Riga 21.11.2013, caused the death of 54 people. The reliability of a building is the practice of designing, constructing, operating, maintaining and removing buildings in ways that ensure maintained health, ward suffered injuries or death due to use of the building. Evaluation and improvement of existing buildings is becoming more and more important. For a large part of existing buildings, the design life has been reached or will be reached in the near future. The structures of these buildings need to be reassessed in order to find out whether the safety requirements are met. The safety requirements provided by the Eurocodes are a starting point for the assessment of safety. However, it would be uneconomical to require all existing buildings and structures to comply fully with these new codes and corresponding safety levels, therefore the assessment of existing buildings differs with each design situation. This case study describes the simple and practical procedure of determination of minimal reliability index β of existing concrete structures designed by different codes than Eurocodes and allows to reassess the actual reliability level of different structural elements of existing buildings under design load.

Structure-borne sound structural vibrations and sound radiation at audio frequencies

CERN Document Server

Cremer, L; Petersson, Björn AT

2005-01-01

Structure-Borne Sound"" is a thorough introduction to structural vibrations with emphasis on audio frequencies and the associated radiation of sound. The book presents in-depth discussions of fundamental principles and basic problems, in order to enable the reader to understand and solve his own problems. It includes chapters dealing with measurement and generation of vibrations and sound, various types of structural wave motion, structural damping and its effects, impedances and vibration responses of the important types of structures, as well as with attenuation of vibrations, and sound radi

Structural Health Monitoring: Numerical Damage Predictor for Composite Structures

National Research Council Canada - National Science Library

Lannamann, Daniel

2001-01-01

.... Wide use of composites is found in aircraft, armored vehicles, ships and civil structures This present research demonstrates the ability to numerically detect damage in a composite sandwich structure...

Structural stability and electronic structure of YCu ductile ...

African Journals Online (AJOL)

We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized ...

Accurate protein structure modeling using sparse NMR data and homologous structure information.

Science.gov (United States)

Thompson, James M; Sgourakis, Nikolaos G; Liu, Gaohua; Rossi, Paolo; Tang, Yuefeng; Mills, Jeffrey L; Szyperski, Thomas; Montelione, Gaetano T; Baker, David

2012-06-19

While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that allows robust modeling of protein structures of up to 225 residues by combining (1)H(N), (13)C, and (15)N backbone and (13)Cβ chemical shift data, distance restraints derived from homologous structures, and a physically realistic all-atom energy function. Accurate models are distinguished from inaccurate models generated using incorrect sequence alignments by requiring that (i) the all-atom energies of models generated using the restraints are lower than models generated in unrestrained calculations and (ii) the low-energy structures converge to within 2.0 Å backbone rmsd over 75% of the protein. Benchmark calculations on known structures and blind targets show that the method can accurately model protein structures, even with very remote homology information, to a backbone rmsd of 1.2-1.9 Å relative to the conventional determined NMR ensembles and of 0.9-1.6 Å relative to X-ray structures for well-defined regions of the protein structures. This approach facilitates the accurate modeling of protein structures using backbone chemical shift data without need for side-chain resonance assignments and extensive analysis of NOESY cross-peak assignments.

Antibody structural modeling with prediction of immunoglobulin structure (PIGS)

DEFF Research Database (Denmark)

Marcatili, Paolo; Olimpieri, Pier Paolo; Chailyan, Anna

2014-01-01

Antibodies (or immunoglobulins) are crucial for defending organisms from pathogens, but they are also key players in many medical, diagnostic and biotechnological applications. The ability to predict their structure and the specific residues involved in antigen recognition has several useful...... applications in all of these areas. Over the years, we have developed or collaborated in developing a strategy that enables researchers to predict the 3D structure of antibodies with a very satisfactory accuracy. The strategy is completely automated and extremely fast, requiring only a few minutes (∼10 min...... on average) to build a structural model of an antibody. It is based on the concept of canonical structures of antibody loops and on our understanding of the way light and heavy chains pack together....

Kinematics, structural mechanics, and design of origami structures with smooth folds

Science.gov (United States)

Peraza Hernandez, Edwin Alexander

Origami provides novel approaches to the fabrication, assembly, and functionality of engineering structures in various fields such as aerospace, robotics, etc. With the increase in complexity of the geometry and materials for origami structures that provide engineering utility, computational models and design methods for such structures have become essential. Currently available models and design methods for origami structures are generally limited to the idealization of the folds as creases of zeroth-order geometric continuity. Such an idealization is not proper for origami structures having non-negligible thickness or maximum curvature at the folds restricted by material limitations. Thus, for general structures, creased folds of merely zeroth-order geometric continuity are not appropriate representations of structural response and a new approach is needed. The first contribution of this dissertation is a model for the kinematics of origami structures having realistic folds of non-zero surface area and exhibiting higher-order geometric continuity, here termed smooth folds. The geometry of the smooth folds and the constraints on their associated kinematic variables are presented. A numerical implementation of the model allowing for kinematic simulation of structures having arbitrary fold patterns is also described. Examples illustrating the capability of the model to capture realistic structural folding response are provided. Subsequently, a method for solving the origami design problem of determining the geometry of a single planar sheet and its pattern of smooth folds that morphs into a given three-dimensional goal shape, discretized as a polygonal mesh, is presented. The design parameterization of the planar sheet and the constraints that allow for a valid pattern of smooth folds and approximation of the goal shape in a known folded configuration are presented. Various testing examples considering goal shapes of diverse geometries are provided. Afterwards, a

Optimal Priority Structure, Capital Structure, and Investment

OpenAIRE

Dirk Hackbarth; David C. Mauer

2012-01-01

We study the interaction between financing and investment decisions in a dynamic model, where the firm has multiple debt issues and equityholders choose the timing of investment. Jointly optimal capital and priority structures can virtually eliminate investment distortions because debt priority serves as a dynamically optimal contract. Examining the relative efficiency of priority rules observed in practice, we develop several predictions about how firms adjust their priority structure in res...

Diverter structure

Energy Technology Data Exchange (ETDEWEB)

Nayama, Risuke; Toyota, Masahiko; Tsujimura, Seiichi

1995-11-21

The present invention concerns a vacuum vessel for a tokamak-type nuclear fusion plasma experimental device, and provides a divertor structure capable of reducing a distance of a plasma facing surface of a divertor structure and an inner wall of the vacuum vessel while maintaining cooling and heat removing performance. Namely, in the divertor structure of the present invention, a compulsory cooling channel on the side receiving high temperature load is made of a highly heat conductive material such as copper. The compulsory cooling channel on the side secured to a substrate is made of a material having high mechanical strength, for example, stainless steel. With such a constitution, the compulsory cooling channel on the side receiving high temperature load transfers the heat received by an armour material from plasmas efficiently to coolants. The opposite side can be secured to the inner wall of the vacuum vessel with satisfactory mechanical strength without interposing other additional materials. As a result, the structure of the present invention can reduce the distance of the plasma facing surface of the divertor structure and the inner wall of the vacuum vessel while maintaining the cooling and heat removing performance. (I.S.).

Diverter structure

International Nuclear Information System (INIS)

Nayama, Risuke; Toyota, Masahiko; Tsujimura, Seiichi.

1995-01-01

The present invention concerns a vacuum vessel for a tokamak-type nuclear fusion plasma experimental device, and provides a divertor structure capable of reducing a distance of a plasma facing surface of a divertor structure and an inner wall of the vacuum vessel while maintaining cooling and heat removing performance. Namely, in the divertor structure of the present invention, a compulsory cooling channel on the side receiving high temperature load is made of a highly heat conductive material such as copper. The compulsory cooling channel on the side secured to a substrate is made of a material having high mechanical strength, for example, stainless steel. With such a constitution, the compulsory cooling channel on the side receiving high temperature load transfers the heat received by an armour material from plasmas efficiently to coolants. The opposite side can be secured to the inner wall of the vacuum vessel with satisfactory mechanical strength without interposing other additional materials. As a result, the structure of the present invention can reduce the distance of the plasma facing surface of the divertor structure and the inner wall of the vacuum vessel while maintaining the cooling and heat removing performance. (I.S.)

Development of the tube bundle structure for fluid-structure interaction analysis model

International Nuclear Information System (INIS)

Yoon, Kyung Ho; Kim, Jae Yong

2010-02-01

Tube bundle structures within a Boiler or heat exchanger are laid the fluid-structure, thermal-structure and fluid-thermal-structure coupled boundary condition. In these complicated boundary conditions, Fluid-structure interaction (FSI) occurs when fluid flow causes deformation of the structure. This deformation, in turn, changes the boundary conditions for the fluid flow. The structural analysis discipline, and then independently analyzed each other. However, the fluid dynamic force effect the behavior of the structure, and the vibration amplitude of the structure to fluid. FSI analysis model was separately created fluid and structure model, and then defined the fsi boundary condition, and simultaneously analyzed in one domain. The analysis results were compared with those of the experimental method for validating the analysis model. Flow-induced vibration test was executed with single rod configuration. The vibration amplitudes of a fuel rod were measured by the laser vibro-meter system in x and y-direction. The analyses results were not closely with the test data, but the trend was very similar with the test result. In fsi coupled analysis case, the turbulent model was very important with the reliability of the accuracy of the analysis model. Therefore, the analysis model will be needed to further study

Hydraulic structures

CERN Document Server

Chen, Sheng-Hong

2015-01-01

This book discusses in detail the planning, design, construction and management of hydraulic structures, covering dams, spillways, tunnels, cut slopes, sluices, water intake and measuring works, ship locks and lifts, as well as fish ways. Particular attention is paid to considerations concerning the environment, hydrology, geology and materials etc. in the planning and design of hydraulic projects. It also considers the type selection, profile configuration, stress/stability calibration and engineering countermeasures, flood releasing arrangements and scouring protection, operation and maintenance etc. for a variety of specific hydraulic structures. The book is primarily intended for engineers, undergraduate and graduate students in the field of civil and hydraulic engineering who are faced with the challenges of extending our understanding of hydraulic structures ranging from traditional to groundbreaking, as well as designing, constructing and managing safe, durable hydraulic structures that are economical ...

Antibody structural modeling with prediction of immunoglobulin structure (PIGS)

KAUST Repository

Marcatili, Paolo

2014-11-06

© 2014 Nature America, Inc. All rights reserved. Antibodies (or immunoglobulins) are crucial for defending organisms from pathogens, but they are also key players in many medical, diagnostic and biotechnological applications. The ability to predict their structure and the specific residues involved in antigen recognition has several useful applications in all of these areas. Over the years, we have developed or collaborated in developing a strategy that enables researchers to predict the 3D structure of antibodies with a very satisfactory accuracy. The strategy is completely automated and extremely fast, requiring only a few minutes (~10 min on average) to build a structural model of an antibody. It is based on the concept of canonical structures of antibody loops and on our understanding of the way light and heavy chains pack together.

The structure of liquid water; La structure de l'eau liquide

Energy Technology Data Exchange (ETDEWEB)

Marin, B [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

1969-07-01

We have tried to expose a bibliography so complete as possible on structure of liquid water. One synthesis of the different models of water structure is presently impossible, so, we have exposed the main properties of water. We have pointed out the new hypotheses on the electronic structure of water molecule and on the theory of hydrogen bond. After that, we have put together the studies of structure by spectroscopy and given the main deductions of some workers on this subject. We have also exposed the characteristics of processes: relaxation and dielectric constant, influence of temperature on structure. At last, we have considered briefly the partition and thermodynamic functions established from the various models proposed. (author) [French] Nous nous sommes proposes d'ecrire une bibliographie aussi complete que possible sur la structure de l'eau liquide. Apres avoir rappele les differentes tentatives d'etablissement de modele de structure, et s'etre rendu compte qu'une synthese s'averait impossible, il nous est apparu souhaitable d'exposer les principales proprietes de l'eau. C'est ainsi que nous avons donne les hypotheses les plus recentes sur la structure electronique de la molecule d'eau ainsi que celles concernant la theorie de la liaison hydrogene. Puis nous avons rassemble les etudes de structure par spectroscopie et fourni les deductions auxquelles les divers auteurs sont arrives. Nous avons egalement expose les caracteristiques des processus tels que: relaxation et constante dielectrique, l'influence de la temperature sur la structure et enfin nous avons donne brievement les fonctions de partition et les grandeurs thermodynamiques etablies a partir des divers modeles proposes. (auteur)

Cell packing structures

KAUST Repository

Pottmann, Helmut

2015-03-03

This paper is an overview of architectural structures which are either composed of polyhedral cells or closely related to them. We introduce the concept of a support structure of such a polyhedral cell packing. It is formed by planar quads and obtained by connecting corresponding vertices in two combinatorially equivalent meshes whose corresponding edges are coplanar and thus determine planar quads. Since corresponding triangle meshes only yield trivial structures, we focus on support structures associated with quad meshes or hex-dominant meshes. For the quadrilateral case, we provide a short survey of recent research which reveals beautiful relations to discrete differential geometry. Those are essential for successfully initializing numerical optimization schemes for the computation of quad-based support structures. Hex-dominant structures may be designed via Voronoi tessellations, power diagrams, sphere packings and various extensions of these concepts. Apart from the obvious application as load-bearing structures, we illustrate here a new application to shading and indirect lighting. On a higher level, our work emphasizes the interplay between geometry, optimization, statics, and manufacturing, with the overall aim of combining form, function and fabrication into novel integrated design tools.

Extended icosahedral structures

CERN Document Server

Jaric, Marko V

1989-01-01

Extended Icosahedral Structures discusses the concepts about crystal structures with extended icosahedral symmetry. This book is organized into six chapters that focus on actual modeling of extended icosahedral crystal structures. This text first presents a tiling approach to the modeling of icosahedral quasiperiodic crystals. It then describes the models for icosahedral alloys based on random connections between icosahedral units, with particular emphasis on diffraction properties. Other chapters examine the glassy structures with only icosahedral orientational order and the extent of tra

Protein structure recognition: From eigenvector analysis to structural threading method

Science.gov (United States)

Cao, Haibo

In this work, we try to understand the protein folding problem using pair-wise hydrophobic interaction as the dominant interaction for the protein folding process. We found a strong correlation between amino acid sequence and the corresponding native structure of the protein. Some applications of this correlation were discussed in this dissertation include the domain partition and a new structural threading method as well as the performance of this method in the CASP5 competition. In the first part, we give a brief introduction to the protein folding problem. Some essential knowledge and progress from other research groups was discussed. This part include discussions of interactions among amino acids residues, lattice HP model, and the designablity principle. In the second part, we try to establish the correlation between amino acid sequence and the corresponding native structure of the protein. This correlation was observed in our eigenvector study of protein contact matrix. We believe the correlation is universal, thus it can be used in automatic partition of protein structures into folding domains. In the third part, we discuss a threading method based on the correlation between amino acid sequence and ominant eigenvector of the structure contact-matrix. A mathematically straightforward iteration scheme provides a self-consistent optimum global sequence-structure alignment. The computational efficiency of this method makes it possible to search whole protein structure databases for structural homology without relying on sequence similarity. The sensitivity and specificity of this method is discussed, along with a case of blind test prediction. In the appendix, we list the overall performance of this threading method in CASP5 blind test in comparison with other existing approaches.

Protein Structure Recognition: From Eigenvector Analysis to Structural Threading Method

Energy Technology Data Exchange (ETDEWEB)

Cao, Haibo [Iowa State Univ., Ames, IA (United States)

2003-01-01

In this work, they try to understand the protein folding problem using pair-wise hydrophobic interaction as the dominant interaction for the protein folding process. They found a strong correlation between amino acid sequences and the corresponding native structure of the protein. Some applications of this correlation were discussed in this dissertation include the domain partition and a new structural threading method as well as the performance of this method in the CASP5 competition. In the first part, they give a brief introduction to the protein folding problem. Some essential knowledge and progress from other research groups was discussed. This part includes discussions of interactions among amino acids residues, lattice HP model, and the design ability principle. In the second part, they try to establish the correlation between amino acid sequence and the corresponding native structure of the protein. This correlation was observed in the eigenvector study of protein contact matrix. They believe the correlation is universal, thus it can be used in automatic partition of protein structures into folding domains. In the third part, they discuss a threading method based on the correlation between amino acid sequences and ominant eigenvector of the structure contact-matrix. A mathematically straightforward iteration scheme provides a self-consistent optimum global sequence-structure alignment. The computational efficiency of this method makes it possible to search whole protein structure databases for structural homology without relying on sequence similarity. The sensitivity and specificity of this method is discussed, along with a case of blind test prediction. In the appendix, they list the overall performance of this threading method in CASP5 blind test in comparison with other existing approaches.

Protein Structure Recognition: From Eigenvector Analysis to Structural Threading Method

International Nuclear Information System (INIS)

Haibo Cao

2003-01-01

In this work, they try to understand the protein folding problem using pair-wise hydrophobic interaction as the dominant interaction for the protein folding process. They found a strong correlation between amino acid sequences and the corresponding native structure of the protein. Some applications of this correlation were discussed in this dissertation include the domain partition and a new structural threading method as well as the performance of this method in the CASP5 competition. In the first part, they give a brief introduction to the protein folding problem. Some essential knowledge and progress from other research groups was discussed. This part includes discussions of interactions among amino acids residues, lattice HP model, and the design ability principle. In the second part, they try to establish the correlation between amino acid sequence and the corresponding native structure of the protein. This correlation was observed in the eigenvector study of protein contact matrix. They believe the correlation is universal, thus it can be used in automatic partition of protein structures into folding domains. In the third part, they discuss a threading method based on the correlation between amino acid sequences and ominant eigenvector of the structure contact-matrix. A mathematically straightforward iteration scheme provides a self-consistent optimum global sequence-structure alignment. The computational efficiency of this method makes it possible to search whole protein structure databases for structural homology without relying on sequence similarity. The sensitivity and specificity of this method is discussed, along with a case of blind test prediction. In the appendix, they list the overall performance of this threading method in CASP5 blind test in comparison with other existing approaches

Structural Biology Fact Sheet

Science.gov (United States)

... NIGMS NIGMS Home > Science Education > Structural Biology Structural Biology Tagline (Optional) Middle/Main Content Area PDF Version (688 KB) Other Fact Sheets What is structural biology? Structural biology is the study of how biological ...

Dynamic Analysis of Partially Embedded Structures Considering Soil-Structure Interaction in Time Domain

OpenAIRE

Mahmoudpour, Sanaz; Attarnejad, Reza; Behnia, Cambyse

2011-01-01

Analysis and design of structures subjected to arbitrary dynamic loadings especially earthquakes have been studied during past decades. In practice, the effects of soil-structure interaction on the dynamic response of structures are usually neglected. In this study, the effect of soil-structure interaction on the dynamic response of structures has been examined. The substructure method using dynamic stiffness of soil is used to analyze soil-structure system. A coupled model based on finite el...

Protein Structure and the Sequential Structure of mRNA

DEFF Research Database (Denmark)

Brunak, Søren; Engelbrecht, Jacob

1996-01-01

entries in the Brookhaven Protein Data Bank produced 719 protein chains with matching mRNA sequence, amino acid sequence, and secondary structure assignment, By neural network analysis, we found strong signals in mRNA sequence regions surrounding helices and sheets, These signals do not originate from......A direct comparison of experimentally determined protein structures and their corresponding protein coding mRNA sequences has been performed, We examine whether real world data support the hypothesis that clusters of rare codons correlate with the location of structural units in the resulting...... protein, The degeneracy of the genetic code allows for a biased selection of codons which may control the translational rate of the ribosome, and may thus in vivo have a catalyzing effect on the folding of the polypeptide chain, A complete search for GenBank nucleotide sequences coding for structural...

Component nuclear containment structure

International Nuclear Information System (INIS)

Harstead, G.A.

1979-01-01

The invention described is intended for use primarily as a nuclear containment structure. Such structures are required to surround the nuclear steam supply system and to contain the effects of breaks in the nuclear steam supply system, or i.e. loss of coolant accidents. Nuclear containment structures are required to withstand internal pressure and temperatures which result from loss of coolant accidents, and to provide for radiation shielding during operation and during the loss of coolant accident, as well as to resist all other applied loads, such as earthquakes. The nuclear containment structure described herein is a composite nuclear containment structure, and is one which structurally combines two previous systems; namely, a steel vessel, and a lined concrete structure. The steel vessel provides strength to resist internal pressure and accommodate temperature increases, the lined concrete structure provides resistance to internal pressure by having a liner which will prevent leakage, and which is in contact with the concrete structure which provides the strength to resist the pressure

Structural building response review

International Nuclear Information System (INIS)

1980-01-01

The integrity of a nuclear power plant during a postulated seismic event is required to protect the public against radiation. Therefore, a detailed set of seismic analyses of various structures and equipment is performed while designing a nuclear power plant. This report describes the structural response analysis method, including the structural model, soil-structure interaction as it relates to structural models, methods for seismic structural analysis, numerical integration methods, methods for non-seismic response analysis approaches for various response combinations, structural damping values, nonlinear response, uncertainties in structural properties, and structural response analysis using random properties. The report describes the state-of-the-art in these areas for nuclear power plants. It also details the past studies made at Sargent and Lundy to evaluate different alternatives and the conclusions reached for the specific purposes that those studies were intended. These results were incorporated here because they fall into the general scope of this report. The scope of the present task does not include performing new calculations

Generalized structured component analysis a component-based approach to structural equation modeling

CERN Document Server

Hwang, Heungsun

2014-01-01

Winner of the 2015 Sugiyama Meiko Award (Publication Award) of the Behaviormetric Society of Japan Developed by the authors, generalized structured component analysis is an alternative to two longstanding approaches to structural equation modeling: covariance structure analysis and partial least squares path modeling. Generalized structured component analysis allows researchers to evaluate the adequacy of a model as a whole, compare a model to alternative specifications, and conduct complex analyses in a straightforward manner. Generalized Structured Component Analysis: A Component-Based Approach to Structural Equation Modeling provides a detailed account of this novel statistical methodology and its various extensions. The authors present the theoretical underpinnings of generalized structured component analysis and demonstrate how it can be applied to various empirical examples. The book enables quantitative methodologists, applied researchers, and practitioners to grasp the basic concepts behind this new a...

The structure of magnetic materials; La structure des substances magnetiques

Energy Technology Data Exchange (ETDEWEB)

Villain, J. [Commissariat a l' energie atomique et aux energies alternatives - CEA, C.E.N. Saclay (France)

1960-07-01

The paper deals with the prediction of the structure of magnetic materials below the critical point. The molecular field approximation is used: exchange interactions with unlimited range are assumed; the magnetic ions are supposed to form a Bravais lattice. The critical temperature T{sub c} is first calculated (section 1) without assuming any decomposition of the crystal into sublattices, and the magnetic structure at T{sub c} is given. It is next shown (section 2) that the essential features of this structure persist below T{sub c}, and the various possible cases are considered. It is possible that no decomposition into sublattices takes place, i.e. the magnetic structure and the nuclear structure have incommensurable periods. A detailed treatment is then given for the body-centered quadratic lattice (section 3) with interaction between first, second and third neighbours. Reprint of a paper published in Journal of Physical Chemistry, vol. 11, no. 3/4, p. 303-309, 1959 [French] Ce travail a pour objet la prevision systematique de la structure des substances magnetiques au-dessous du point de transition et l'etude des differents cas qui peuvent se presenter lorsque les ions magnetiques forment un reseau de Bravais. On se place dans une approximation de champ moleculaire, mais on ne fait aucune restriction concernant la portee des interactions d'echange. Apres avoir determine (Section 1) la temperature critique et la structure magnetique a cette temperature sans supposer a priori l'existence d'une decomposition en sous-reseaux, on montre (Section 2) que cette structure reste stable en dessous de la temperature critique, et on etudie les divers cas possibles. Il peut arriver en particulier que la structure magnetique ait une periode incommensurable avec celle du reseau cristallin. L'example du reseau quadratique centre avec couplage entre premiers, seconds et troisiemes voisins (Section 3) fournit une bonne illustration de cette etude. Reproduction d'un article publie

Structural classification and a binary structure model for superconductors

Institute of Scientific and Technical Information of China (English)

Dong Cheng

2006-01-01

Based on structural and bonding features, a new classification scheme of superconductors is proposed to classify conductors can be partitioned into two parts, a superconducting active component and a supplementary component.Partially metallic covalent bonding is found to be a common feature in all superconducting active components, and the electron states of the atoms in the active components usually make a dominant contribution to the energy band near the Fermi surface. Possible directions to explore new superconductors are discussed based on the structural classification and the binary structure model.

Integrated materials–structural models

DEFF Research Database (Denmark)

Stang, Henrik; Geiker, Mette Rica

2008-01-01

, repair works and strengthening methods for structures. A very significant part of the infrastructure consists of reinforced concrete structures. Even though reinforced concrete structures typically are very competitive, certain concrete structures suffer from various types of degradation. A framework...... should define a framework in which materials research results eventually should fit in and on the other side the materials research should define needs and capabilities in structural modelling. Integrated materials-structural models of a general nature are almost non-existent in the field of cement based...

Trajectory grouping structure

Directory of Open Access Journals (Sweden)

Maike Buchin

2015-03-01

Full Text Available The collective motion of a set of moving entities like people, birds, or other animals, is characterized by groups arising, merging, splitting, and ending. Given the trajectories of these entities, we define and model a structure that captures all of such changes using the Reeb graph, a concept from topology. The trajectory grouping structure has three natural parameters that allow more global views of the data in group size, group duration, and entity inter-distance. We prove complexity bounds on the maximum number of maximal groups that can be present, and give algorithms to compute the grouping structure efficiently. We also study how the trajectory grouping structure can be made robust, that is, how brief interruptions of groups can be disregarded in the global structure, adding a notion of persistence to the structure. Furthermore, we showcase the results of experiments using data generated by the NetLogo flocking model and from the Starkey project. The Starkey data describe the movement of elk, deer, and cattle. Although there is no ground truth for the grouping structure in this data, the experiments show that the trajectory grouping structure is plausible and has the desired effects when changing the essential parameters. Our research provides the first complete study of trajectory group evolvement, including combinatorial,algorithmic, and experimental results.

Structural and optical properties of solid-state synthesized Au dendritic structures

International Nuclear Information System (INIS)

Gentile, A.; Ruffino, F.; Romano, L.; Boninelli, S.; Reitano, R.; Piccitto, G.; Grimaldi, M.G.

2014-01-01

Graphical abstract: - Highlights: • Au dendritic structures were produced on surfaces. • The chemical and structural properties of the dendritic structures are presented. • The optical properties of the dendritic structures are presented. • The ability of the dendritic structures to serve as light scattering centers is presented. - Abstract: Au dendrites (Au Ds) are synthesized, on various substrates, by a simple physical methodology involving the deposition of a thin Au film on a Si surface followed by thermal processes at high temperatures (>1273 K) in an inert ambient (N 2 ), using fast heating and cooling rates (1273 K/min). Microscopic analyses reveal the evolution, thanks to the thermal processes, of the Au film from a continuous coating to dendritic structures covering the entire sample surface. In particular, transmission electron microscopy analyses indicate that, below the Au surface, the dendritic structures consist of Si atoms originating from the substrate. Furthermore, optical characterizations reveal the ability of the Au Ds to serve as scattering centers in the infrared region. Finally, on the basis of the experimental observations, a phenomenological model for the growth of the Au Ds is proposed

Structural and Topology Optimization of Complex Civil Engineering Structures

DEFF Research Database (Denmark)

Hald, Frederik; Kirkegaard, Poul Henning; Andersen, Lars Vabbersgaard

2013-01-01

This paper shows the use of topology optimization for finding an optimized form for civil engineering structures. Today topology optimization and shape optimization have been integrated in several commercial finite element codes. Here, the topology of two complex civil engineering structures...

MicroRNA-target binding structures mimic microRNA duplex structures in humans.

Directory of Open Access Journals (Sweden)

Xi Chen

Full Text Available Traditionally, researchers match a microRNA guide strand to mRNA sequences using sequence comparisons to predict its potential target genes. However, many of the predictions can be false positives due to limitations in sequence comparison alone. In this work, we consider the association of two related RNA structures that share a common guide strand: the microRNA duplex and the microRNA-target binding structure. We have analyzed thousands of such structure pairs and found many of them share high structural similarity. Therefore, we conclude that when predicting microRNA target genes, considering just the microRNA guide strand matches to gene sequences may not be sufficient--the microRNA duplex structure formed by the guide strand and its companion passenger strand must also be considered. We have developed software to translate RNA binding structure into encoded representations, and we have also created novel automatic comparison methods utilizing such encoded representations to determine RNA structure similarity. Our software and methods can be utilized in the other RNA secondary structure comparisons as well.

Uncertainty Quantification in Experimental Structural Dynamics Identification of Composite Material Structures

DEFF Research Database (Denmark)

Luczak, Marcin; Peeters, Bart; Kahsin, Maciej

2014-01-01

for uncertainty evaluation in experimentally estimated models. Investigated structures are plates, fuselage panels and helicopter main rotor blades as they represent different complexity levels ranging from coupon, through sub-component up to fully assembled structures made of composite materials. To evaluate......Aerospace and wind energy structures are extensively using components made of composite materials. Since these structures are subjected to dynamic environments with time-varying loading conditions, it is important to model their dynamic behavior and validate these models by means of vibration...

Nuclear structure theory

CERN Document Server

Irvine, J M

1972-01-01

Nuclear Structure Theory provides a guide to nuclear structure theory. The book is comprised of 23 chapters that are organized into four parts; each part covers an aspect of nuclear structure theory. In the first part, the text discusses the experimentally observed phenomena, which nuclear structure theories need to look into and detail the information that supports those theories. The second part of the book deals with the phenomenological nucleon-nucleon potentials derived from phase shift analysis of nucleon-nucleon scattering. Part III talks about the phenomenological parameters used to de

Unpolarized Structure Functions

International Nuclear Information System (INIS)

Christy, M.E.; Melnitchouk, W.

2011-01-01

Over the past decade measurements of unpolarized structure functions with unprecedented precision have significantly advanced our knowledge of nucleon structure. These have for the first time allowed quantitative tests of the phenomenon of quark-hadron duality, and provided a deeper understanding of the transition from hadron to quark degrees of freedom in inclusive scattering. Dedicated Rosenbluth-separation experiments have yielded high-precision transverse and longitudinal structure functions in regions previously unexplored, and new techniques have enabled the first glimpses of the structure of the free neutron, without contamination from nuclear effects.

Structure and stoichiometry

International Nuclear Information System (INIS)

Gai, P.L.

1992-01-01

Structural and stoichiometric variations and their role in superconducting properties of bulk cuprate ceramics are elucidated. Atomic structure and chemistry of defect microstructures, including vacancy and interstitial defects, weak-link problems, structural modulations and coherent intergrowths leading to new structures are studies and quantitatively interpreted. They are shown to play a critical role in controlling hole concentration, critical currents and flux pinning. These phenomena underpin the solid state chemistry which determines the physical properties of the nonstoichiometric oxide superconductors. In this paper technological implications, synthesis of related novel materials and recent developments are discussed

Linguistic Structure Prediction

CERN Document Server

Smith, Noah A

2011-01-01

A major part of natural language processing now depends on the use of text data to build linguistic analyzers. We consider statistical, computational approaches to modeling linguistic structure. We seek to unify across many approaches and many kinds of linguistic structures. Assuming a basic understanding of natural language processing and/or machine learning, we seek to bridge the gap between the two fields. Approaches to decoding (i.e., carrying out linguistic structure prediction) and supervised and unsupervised learning of models that predict discrete structures as outputs are the focus. W

Machine tool structures

CERN Document Server

Koenigsberger, F

1970-01-01

Machine Tool Structures, Volume 1 deals with fundamental theories and calculation methods for machine tool structures. Experimental investigations into stiffness are discussed, along with the application of the results to the design of machine tool structures. Topics covered range from static and dynamic stiffness to chatter in metal cutting, stability in machine tools, and deformations of machine tool structures. This volume is divided into three sections and opens with a discussion on stiffness specifications and the effect of stiffness on the behavior of the machine under forced vibration c

Structural pounding of concrete frame structure with masonry infill wall under seismic loading

Science.gov (United States)

Ismail, Rozaina; Hasnan, Mohd Hafizudin; Shamsudin, Nurhanis

2017-10-01

Structural pounding is additional problem than the other harmful damage that may occurs due to the earthquake vibrations. A lot of study has been made by past researcher but most of them did not include the walls. The infill masonry walls are rarely involved analysis of structural systems but it does contribute to earthquake response of the structures. In this research, a comparison between adjacent building of 10-storey and 7-storey concrete frame structure without of masonry infill walls and the same dynamic properties of buildings. The diagonal strut approach is adopted for modeling masonry infill walls. This research also focused on finding critical building separation in order to prevent the adjacent structures from pounding. LUSAS FEA v14.03 software has been used for modeling analyzing the behavior of structures due to seismic loading and the displacement each floor of the building has been taken in order to determine the critical separation distance between the buildings. From the analysis that has been done, it is found that masonry infill walls do affect the structures behavior under seismic load. Structures without masonry infill walls needs more distance between the structures to prevent structural pounding due to higher displacement of the buildings when it sways under seismic load compared to structures with masonry infill walls. This shows that contribution of masonry infill walls to the analysis of structures cannot be neglected.

Multi-structure docking analysis of BACE1 crystal structures and non-peptidic ligands.

Science.gov (United States)

Haghighijoo, Zahra; Hemmateenejad, Bahram; Edraki, Najmeh; Miri, Ramin; Emami, Saeed

2017-09-01

In order to design novel non-peptidic inhibitors of BACE1, many research groups have attempted using computational studies including docking analyses. Since there are too many 3D structures for BACE1 in the protein database, the selection of suitable crystal structures is a key prerequisite for the successful application of molecular docking. We employed a multi-structure docking protocol. In which 615 ligands' structures were docked into 150 BACE1 structures. The large number of the resultant docking scores were post-processed by different data analysis methods including exploratory data analysis, regression analysis and discriminant analysis. It was found that using one crystal structure for docking did not result in high accuracy for predicting activity of the BACE1 inhibitors. Instead, using of the multi-structural docking scores, post-processed by chemometrics methods arrived to highly accurate predictive models. In this regards, the PDB accession codes of 4B70, 4DVF and 2WEZ could discriminate between active and inactive compounds, with higher accuracy. Clustering of the BACE1 structures based on principal component analysis of the crystallographic structures the revealed that the discriminant structures are in the center of the clusters. Thus, these structures can be selected as predominant crystal structures for docking studies of non-peptidic BACE1 inhibitors. Copyright © 2017 Elsevier Inc. All rights reserved.

Statistical Methods for Magnetic Resonance Image Analysis with Applications to Multiple Sclerosis

Science.gov (United States)

Pomann, Gina-Maria

Multiple sclerosis (MS) is an immune-mediated neurological disease that causes disability and morbidity. In patients with MS, the accumulation of lesions in the white matter of the brain is associated with disease progression and worse clinical outcomes. In the first part of the dissertation, we present methodology to study to compare the brain anatomy between patients with MS and controls. A nonparametric testing procedure is proposed for testing the null hypothesis that two samples of curves observed at discrete grids and with noise have the same underlying distribution. We propose to decompose the curves using functional principal component analysis of an appropriate mixture process, which we refer to as marginal functional principal component analysis. This approach reduces the dimension of the testing problem in a way that enables the use of traditional nonparametric univariate testing procedures. The procedure is computationally efficient and accommodates different sampling designs. Numerical studies are presented to validate the size and power properties of the test in many realistic scenarios. In these cases, the proposed test is more powerful than its primary competitor. The proposed methodology is illustrated on a state-of-the art diffusion tensor imaging study, where the objective is to compare white matter tract profiles in healthy individuals and MS patients. In the second part of the thesis, we present methods to study the behavior of MS in the white matter of the brain. Breakdown of the blood-brain barrier in newer lesions is indicative of more active disease-related processes and is a primary outcome considered in clinical trials of treatments for MS. Such abnormalities in active MS lesions are evaluated in vivo using contrast-enhanced structural magnetic resonance imaging (MRI), during which patients receive an intravenous infusion of a costly magnetic contrast agent. In some instances, the contrast agents can have toxic effects. Recently, local

Structural morphology of zinc oxide structures with antibacterial application of calamine lotion

Energy Technology Data Exchange (ETDEWEB)

Ann, Ling Chuo; Mahmud, Shahrom; Bakhori, Siti Khadijah Mohd; Sirelkhatim, Amna [Nano-optoelectronic Research (NOR) Laboratory, School of Physics, Universiti Sains Malaysia 11800 Pulau Pinang (Malaysia); Mohamad, Dasmawati [School of Dental Sciences, Universiti Sains Malaysia, Kubang Kerian 16150 Kelantan (Malaysia); Hasan, Habsah; Rahman, Rosliza Abdul [School of Medical Sciences, Universiti Sains Malaysia, Kubang Kerian 16150 Kelantan (Malaysia); Seeni, Azman [Advanced Medical and Dental Institute, Universiti Sains Malaysia, Bertam 13200 Pulau Pinang (Malaysia)

2015-04-24

In this study, we report the structural morphology of a zinc oxide (ZnO) sample and antibacterial application of the ZnO structures in calamine lotion. Antibacterial activities of the calamine lotion towards Staphylococcus aureus and Pseudomonas aeruginosa were investigated. The structural morphology of ZnO sample was studied using a transmission electron microscope (TEM) and a field-emission scanning electron microscope (FESEM). The morphologies of the ZnO structure consisted of many rod and spherical structures. The particle sizes of the sample ranged from 40 nm to 150 nm. A calamine lotion was prepared through mixing the ZnO structures with other constituents in suitable proportion. The energy-dispersive x-ray spectroscopy (EDS) revealed the presence of large amount of ZnO structures whiles the X-ray diffraction (XRD) results showed a good crystalline property of ZnO in the calamine lotion mixture. The morphological structures of ZnO were found to remain unchanged in the calamine lotion mixture through FESEM imaging. In the antibacterial test, prepared calamine lotion exhibited a remarkable bacterial inhibition on Staphylococcus aureus and Pseudomonas aeruginosa after 24 h of treatment. The bactericidal capability of calamine lotion was largely due to the presence of ZnO structures which induce high toxicity and killing effect on the bacteria.

Structural morphology of zinc oxide structures with antibacterial application of calamine lotion

International Nuclear Information System (INIS)

Ann, Ling Chuo; Mahmud, Shahrom; Bakhori, Siti Khadijah Mohd; Sirelkhatim, Amna; Mohamad, Dasmawati; Hasan, Habsah; Rahman, Rosliza Abdul; Seeni, Azman

2015-01-01

In this study, we report the structural morphology of a zinc oxide (ZnO) sample and antibacterial application of the ZnO structures in calamine lotion. Antibacterial activities of the calamine lotion towards Staphylococcus aureus and Pseudomonas aeruginosa were investigated. The structural morphology of ZnO sample was studied using a transmission electron microscope (TEM) and a field-emission scanning electron microscope (FESEM). The morphologies of the ZnO structure consisted of many rod and spherical structures. The particle sizes of the sample ranged from 40 nm to 150 nm. A calamine lotion was prepared through mixing the ZnO structures with other constituents in suitable proportion. The energy-dispersive x-ray spectroscopy (EDS) revealed the presence of large amount of ZnO structures whiles the X-ray diffraction (XRD) results showed a good crystalline property of ZnO in the calamine lotion mixture. The morphological structures of ZnO were found to remain unchanged in the calamine lotion mixture through FESEM imaging. In the antibacterial test, prepared calamine lotion exhibited a remarkable bacterial inhibition on Staphylococcus aureus and Pseudomonas aeruginosa after 24 h of treatment. The bactericidal capability of calamine lotion was largely due to the presence of ZnO structures which induce high toxicity and killing effect on the bacteria

The Structural Integrity Centre

International Nuclear Information System (INIS)

Tomkins, B.

1987-01-01

The paper concerns the development and work of the Structural Integrity Centre (SIC) at Risley Nuclear Laboratories, United Kingdom. The centre was set up to provide authoritative advice to plant designers and operators on the integrity and life assessment of structures and components across the reactor projects in the United Kingdom. A description is given of the structure and role of the SIC, as well as the Structural Integrity Assessment work. The assessment methods are described for thermally loaded structures and welded structures. Finally, defect significance assessment and environmental effects are outlined. (U.K.)

Band structure of semiconductors

CERN Document Server

Tsidilkovski, I M

2013-01-01

Band Structure of Semiconductors provides a review of the theoretical and experimental methods of investigating band structure and an analysis of the results of the developments in this field. The book presents the problems, methods, and applications in the study of band structure. Topics on the computational methods of band structure; band structures of important semiconducting materials; behavior of an electron in a perturbed periodic field; effective masses and g-factors for the most commonly encountered band structures; and the treatment of cyclotron resonance, Shubnikov-de Haas oscillatio

HIV Structural Database

Science.gov (United States)

SRD 102 HIV Structural Database (Web, free access)   The HIV Protease Structural Database is an archive of experimentally determined 3-D structures of Human Immunodeficiency Virus 1 (HIV-1), Human Immunodeficiency Virus 2 (HIV-2) and Simian Immunodeficiency Virus (SIV) Proteases and their complexes with inhibitors or products of substrate cleavage.

Growing Timber Structures

DEFF Research Database (Denmark)

Tamke, Martin; Evers, Henrik Leander; Stasiuk, David

2013-01-01

The contemporary design of timber structures has to answer questions concerning structural stability, production impact and energy implications in ever earlier stages. The interrelation of these levels creates a complexity that is difficult to resolve through contemporary linear parametric...... to integrate the behaviour of networked systems into structures made from wooden material....

Multi-functional composite structures

Science.gov (United States)

Mulligan, Anthony C.; Halloran, John; Popovich, Dragan; Rigali, Mark J.; Sutaria, Manish P.; Vaidyanathan, K. Ranji; Fulcher, Michael L.; Knittel, Kenneth L.

2004-10-19

Fibrous monolith processing techniques to fabricate multifunctional structures capable of performing more than one discrete function such as structures capable of bearing structural loads and mechanical stresses in service and also capable of performing at least one additional non-structural function.

Antibody structural modeling with prediction of immunoglobulin structure (PIGS)

KAUST Repository

Marcatili, Paolo; Olimpieri, Pier Paolo; Chailyan, Anna; Tramontano, Anna

2014-01-01

of antibodies with a very satisfactory accuracy. The strategy is completely automated and extremely fast, requiring only a few minutes (~10 min on average) to build a structural model of an antibody. It is based on the concept of canonical structures of antibody

Capital Structure Determinants and Governance Structure Variety in Franchising

NARCIS (Netherlands)

T. Jiang (Tao)

2009-01-01

textabstractThis thesis investigates two questions: the determinants of capital structure in franchising and its subsequent impact on the franchise financing decisions; and the efficient governance structure choice in franchising. We posit that firms franchise in order to benefit from the reduced

Robustness of structures

DEFF Research Database (Denmark)

Vrouwenvelder, T.; Sørensen, John Dalsgaard

2009-01-01

After the collapse of the World Trade Centre towers in 2001 and a number of collapses of structural systems in the beginning of the century, robustness of structural systems has gained renewed interest. Despite many significant theoretical, methodical and technological advances, structural...... of robustness for structural design such requirements are not substantiated in more detail, nor have the engineering profession been able to agree on an interpretation of robustness which facilitates for its uantification. A European COST action TU 601 on ‘Robustness of structures' has started in 2007...... by a group of members of the CSS. This paper describes the ongoing work in this action, with emphasis on the development of a theoretical and risk based quantification and optimization procedure on the one side and a practical pre-normative guideline on the other....

Design and analysis of composite structures with applications to aerospace structures

CERN Document Server

Kassapoglou, Christos

2010-01-01

Design and Analysis of Composite Structures enables graduate students and engineers to generate meaningful and robust designs of complex composite structures. Combining analysis and design methods for structural components, the book begins with simple topics such as skins and stiffeners and progresses through to entire components of fuselages and wings. Starting with basic mathematical derivation followed by simplifications used in real-world design, Design and Analysis of Composite Structures presents the level of accuracy and range of applicability of each method. Examples taken from ac

Structural integrity of graphite core support structures of HTTR

International Nuclear Information System (INIS)

Inagaki, Yoshiyuki; Iyoku, Tatsuo; Toyota, Junji; Sato, Sadao; Shiozawa, Shusaku

1990-02-01

The graphite core support structures (GCSSs) of the HTTR (High Temperature Engineering Test Reactor) are an arrangement of graphite blocks and posts that support the core and provide a lower plenum and a hot-leg path for the primary coolant. The GCSSs are designed not to be replaced by new items during plant life time (about twenty years). To maintain structural integrity of the GCSSs, conservative design has been made sufficiently on the basis of structural tests. The present study confirmed that reactor safety was still maintained even if failure and destruction of the GCSSs is supposed to occur. The GCSSs are fabricated under strict quality control and the observation and surveillance programs are planed to examine the structual integrity of the GCSSs during an operation. This paper describes the concept of design and quality control and summarizes structural tests, observation and surveillance programs. (author)

Choice of rational structural solution for smart innovative suspension structure

Science.gov (United States)

Goremikins, V.; Serdjuks, D.; Buka-Vaivade, K.; Pakrastins, L.

2017-10-01

Choice of the rational structural solution for smart innovative suspension structure was carried out. The prestressed cable trusses and cross-laminated timber panels were considered as the main load bearing members for the smart innovative suspension structure. The FEM model, which enables to predict behaviours of the structure, was developed in the programme ANSYS v12. Structural solutions that are differed by the lattice configuration of the cable truss and placement of cross-laminated timber panels were considered. The variant of the cable truss with the vertical suspenders and chords joined in the middle of the span was chosen as the best one. It was shown, that placement of cross-laminated timber panels by the bottom chord of the prestressed cable truss enables to decrease materials consumption by 16.7% in comparison with the variant, where the panels are placed by the top chord. It was stated, that the materials consumption decrease by 17.3% in the case, when common work of the prestressed cable trusses and cross-laminated timber panels is taken into account. The cross-laminated timber panels are working in the both directions. Physical model of the structure with the span equal to 2 m was developed for checking of numerically obtained results.

On topological RNA interaction structures.

Science.gov (United States)

Qin, Jing; Reidys, Christian M

2013-07-01

Recently a folding algorithm of topological RNA pseudoknot structures was presented in Reidys et al. (2011). This algorithm folds single-stranded γ-structures, that is, RNA structures composed by distinct motifs of bounded topological genus. In this article, we set the theoretical foundations for the folding of the two backbone analogues of γ structures: the RNA γ-interaction structures. These are RNA-RNA interaction structures that are constructed by a finite number of building blocks over two backbones having genus at most γ. Combinatorial properties of γ-interaction structures are of practical interest since they have direct implications for the folding of topological interaction structures. We compute the generating function of γ-interaction structures and show that it is algebraic, which implies that the numbers of interaction structures can be computed recursively. We obtain simple asymptotic formulas for 0- and 1-interaction structures. The simplest class of interaction structures are the 0-interaction structures, which represent the two backbone analogues of secondary structures.

Exotic cluster structures on

CERN Document Server

Gekhtman, M; Vainshtein, A

2017-01-01

This is the second paper in the series of papers dedicated to the study of natural cluster structures in the rings of regular functions on simple complex Lie groups and Poisson-Lie structures compatible with these cluster structures. According to our main conjecture, each class in the Belavin-Drinfeld classification of Poisson-Lie structures on \\mathcal{G} corresponds to a cluster structure in \\mathcal{O}(\\mathcal{G}). The authors have shown before that this conjecture holds for any \\mathcal{G} in the case of the standard Poisson-Lie structure and for all Belavin-Drinfeld classes in SL_n, n<5. In this paper the authors establish it for the Cremmer-Gervais Poisson-Lie structure on SL_n, which is the least similar to the standard one.

Structural realism beyond physics.

Science.gov (United States)

Tulodziecki, Dana

2016-10-01

The main purpose of this paper is to test structural realism against (one example from) the historical record. I begin by laying out an existing challenge to structural realism - that of providing an example of a theory exhibiting successful structures that were abandoned - and show that this challenge can be met by the miasma theory of disease. However, rather than concluding that this is an outright counterexample to structural realism, I use this case to show why it is that structural realism, in its current form, has trouble dealing with theories outside physics. I end by making some concrete suggestions for structural realists to pursue if, indeed, they are serious about extending structural realism to other domains. Copyright © 2016 Elsevier Ltd. All rights reserved.

Encounters with Structure

Science.gov (United States)

Connell, R. W.

2004-01-01

A discussion of poststructuralism may be helped by reflecting on the trajectory of ideas and practices that produced it. Structuralism as an intellectual movement has had a bad press and doubtless some of that is deserved. But structuralism was more diverse and creative, and structural analysis as a procedure in social science is more important,…

Structural patterns in nature

DEFF Research Database (Denmark)

Wester, Ture

2003-01-01

be an inspiration to structural morphologists and other dealing with the shaping of structures for buildings and other objects. Often the patterns appear in "dual" materializations, which indicate two radically different structural types of action. Randomness as a generator for optimal and basic structural action...

Structural patterns in nature

DEFF Research Database (Denmark)

Wester, Ture

2004-01-01

be an inspiration to structural morphologists and other dealing with the shaping of structures for buildings and other objects. Often the patterns appear in "dual" materializations, which indicate two radically different structural types of action. Randomness as a generator for optimal and basic structural action...

A study on soil structure

NARCIS (Netherlands)

Schuylenborgh, van J.

1947-01-01

As soils differ in capacity to form a structure, it is necessary to distinguish between intrinsic structure and actual structure. Intrinsic structure is the capacity of a soil to form a certain structure. Actual structure is the structure of the soil at a certain moment.

Using experiments and

Category I structures program

International Nuclear Information System (INIS)

Endebrock, E.G.; Dove, R.C.

1981-01-01

The objective of the Category I Structure Program is to supply experimental and analytical information needed to assess the structural capacity of Category I structures (excluding the reactor cntainment building). Because the shear wall is a principal element of a Category I structure, and because relatively little experimental information is available on the shear walls, it was selected as the test element for the experimental program. The large load capacities of shear walls in Category I structures dictates that the experimental tests be conducted on small size shear wall structures that incorporates the general construction details and characteristics of as-built shear walls

Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system structural components

Science.gov (United States)

Cruse, T. A.

1987-01-01

The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

Probabilistic Structural Analysis Methods for select space propulsion system structural components (PSAM)

Science.gov (United States)

Cruse, T. A.; Burnside, O. H.; Wu, Y.-T.; Polch, E. Z.; Dias, J. B.

1988-01-01

The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

Organisational Structure

Science.gov (United States)

National Centre for Vocational Education Research (NCVER), 2006

2006-01-01

An understanding of organisational structure can provide guidance for organisations that want to change and innovate. Many writers agree that this understanding allows organisations to shape how their work is done to ultimately achieve their business goals--and that too often structure is given little consideration in business strategy and…

Structural analysis of β-glucosidase mutants derived from a hyperthermophilic tetrameric structure

International Nuclear Information System (INIS)

Nakabayashi, Makoto; Kataoka, Misumi; Mishima, Yumiko; Maeno, Yuka; Ishikawa, Kazuhiko

2014-01-01

Substitutive mutations that convert a tetrameric β-glucosidase into a dimeric state lead to improvement of its crystal quality. β-Glucosidase from Pyrococcus furiosus (BGLPf) is a hyperthermophilic tetrameric enzyme which can degrade cellooligosaccharides to glucose under hyperthermophilic conditions and thus holds promise for the saccharification of lignocellulosic biomass at high temperature. Prior to the production of large amounts of this enzyme, detailed information regarding the oligomeric structure of the enzyme is required. Several crystals of BGLPf have been prepared over the past ten years, but its crystal structure had not been solved until recently. In 2011, the first crystal structure of BGLPf was solved and a model was constructed at somewhat low resolution (2.35 Å). In order to obtain more detailed structural data on BGLPf, the relationship between its tetrameric structure and the quality of the crystal was re-examined. A dimeric form of BGLPf was constructed and its crystal structure was solved at a resolution of 1.70 Å using protein-engineering methods. Furthermore, using the high-resolution crystal structural data for the dimeric form, a monomeric form of BGLPf was constructed which retained the intrinsic activity of the tetrameric form. The thermostability of BGLPf is affected by its oligomeric structure. Here, the biophysical and biochemical properties of engineered dimeric and monomeric BGLPfs are reported, which are promising prototype models to apply to the saccharification reaction. Furthermore, details regarding the oligomeric structures of BGLPf and the reasons why the mutations yielded improved crystal structures are discussed

Combinatorics of γ-Structures

DEFF Research Database (Denmark)

Han, Hillary Siwei; Li, Thomas Jiaxian; reidys, Christian

2014-01-01

In this paper we study canonical $\\gamma$-structures, a class of RNA pseudoknot structures that plays a key role in the context of polynomial time folding of RNA pseudoknot structures. A $\\gamma$-structure is composed by specific building blocks, that have topological genus less than or equal...

Buckling of Ship Structures

CERN Document Server

Shama, Mohamed

2013-01-01

Buckling of Ship Structures presents a comprehensive analysis of the buckling problem of ship structural members. A full analysis of the various types of loadings and stresses imposed on ship plating and primary and secondary structural members is given. The main causes and consequences of the buckling mode of failure of ship structure and the methods commonly used to control buckling failure are clarified. This book contains the main equations required to determine the critical buckling stresses for both ship plating and the primary and secondary stiffening structural members. The critical buckling stresses are given for ship plating subjected to the induced various types of loadings and having the most common boundary conditions encountered in ship structures.  The text bridges the gap existing in most books covering the subject of buckling of ship structures in the classical analytical format, by putting the emphasis on the practical methods required to ensure safety against buckling of ship structur...

Subduing the structural shakes

International Nuclear Information System (INIS)

Sharma, S.S.; Mercurio, E.L.; Goldenberg, E.

1989-01-01

The evolution of seismic design practices is related to the occurrence of major earthquakes. The amount of damage sustained by power equipment and structures during these earthquakes pointed out a necessity for the power industry to consider the dynamic behavior of equipment and structures and to reassess seismic design practices. Conventional designs typically use codes whose main intent is life safety, and whose failure criteria is structural collapse. These methods allow the entire ground motion to be transmitted to the superstructure; absorbing the seismic energy through inelastic behavior which invariably gives rise to damage, both structural and non-structural. From the standpoint of the structure's essential function, conventional designs may reduce injury to people, but the corresponding damage to the building's equipment and other non-structural components may be catastrophic. The ideal solution for this seismic design problem is to provide a system which absorbs or mitigates the seismic forces before they enter into the structural system. According to the authors, base isolation offers such an alternative

Structures composing protein domains.

Science.gov (United States)

Kubrycht, Jaroslav; Sigler, Karel; Souček, Pavel; Hudeček, Jiří

2013-08-01

This review summarizes available data concerning intradomain structures (IS) such as functionally important amino acid residues, short linear motifs, conserved or disordered regions, peptide repeats, broadly occurring secondary structures or folds, etc. IS form structural features (units or elements) necessary for interactions with proteins or non-peptidic ligands, enzyme reactions and some structural properties of proteins. These features have often been related to a single structural level (e.g. primary structure) mostly requiring certain structural context of other levels (e.g. secondary structures or supersecondary folds) as follows also from some examples reported or demonstrated here. In addition, we deal with some functionally important dynamic properties of IS (e.g. flexibility and different forms of accessibility), and more special dynamic changes of IS during enzyme reactions and allosteric regulation. Selected notes concern also some experimental methods, still more necessary tools of bioinformatic processing and clinically interesting relationships. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

Standing wave accelerating structures

International Nuclear Information System (INIS)

Zavadtsev, A.A.; Zverev, B.V.; Sobepin, N.P.

1984-01-01

Accelerating ELA structures are considered and chosen for applied purposes of special designation. Accelerating structures with the standing wave are considered most effective for small size ELA. Designs and results of experimental investigation of two new accelerating structures are described. These are structures of the ''ring'' type with a decreased number of excitinq oscillation types and strucuture with transverse rods with a twice smaller transverse size as compared with the biperiodical structure with internal connection resonators. The accelerating biperiodical structures of the conventional type by the fact that the whole structure is not a linear chain of connected resonators, but a ring one. Model tests have shown that the homogeneous structure with transverse rods (STR) at the frequency of 2.8 GHz in the regime of the standing wave has an effective shunt resistance equalling 23 MOhm/m. It is shown that the small transverse size of biperiodic STR makes its application in logging linear electron accelerators

Effects of structural nonlinearity and foundation sliding on probabilistic response of a nuclear structure

International Nuclear Information System (INIS)

Hashemi, Alidad; Elkhoraibi, Tarek; Ostadan, Farhang

2015-01-01

Highlights: • Probabilistic SSI analysis including structural nonlinearity and sliding are shown. • Analysis is done for a soil and a rock site and probabilistic demands are obtained. • Structural drift ratios and In-structure response spectra are evaluated. • Structural nonlinearity significantly impacts local demands in the structure. • Sliding generally reduces seismic demands and can be accommodated in design. - Abstract: This paper examines the effects of structural nonlinearity and foundation sliding on the results of probabilistic structural analysis of a typical nuclear structure where structural nonlinearity, foundation sliding and soil-structure interaction (SSI) are explicitly included. The evaluation is carried out for a soil and a rock site at 10"4, 10"5, and 10"6 year return periods (1E − 4, 1E − 5, and 1E − 6 hazard levels, respectively). The input motions at each considered hazard level are deaggregated into low frequency (LF) and high frequency (HF) motions and a sample size of 30 is used for uncertainty propagation. The statistical distribution of structural responses including story drifts, and in-structure response spectra (ISRS) as well as foundation sliding displacements are examined. The probabilistic implementation of explicit structural nonlinearity and foundation sliding in combination with the SSI effects are demonstrated using nonlinear response history analysis (RHA) of the structure with the foundation motions obtained from elastic SSI analyses, which are applied as input to fixed-base inelastic analyses. This approach quantifies the expected structural nonlinearity and sliding for the particular structural configuration and provides a robust analytical basis for the estimation of the probabilistic distribution of selected demands parameters both at the design level and beyond design level seismic input. For the subject structure, the inclusion of foundation sliding in the analysis is found to have reduced both

Dynamic Analysis of Partially Embedded Structures Considering Soil-Structure Interaction in Time Domain

Directory of Open Access Journals (Sweden)

Sanaz Mahmoudpour

2011-01-01

Full Text Available Analysis and design of structures subjected to arbitrary dynamic loadings especially earthquakes have been studied during past decades. In practice, the effects of soil-structure interaction on the dynamic response of structures are usually neglected. In this study, the effect of soil-structure interaction on the dynamic response of structures has been examined. The substructure method using dynamic stiffness of soil is used to analyze soil-structure system. A coupled model based on finite element method and scaled boundary finite element method is applied. Finite element method is used to analyze the structure, and scaled boundary finite element method is applied in the analysis of unbounded soil region. Due to analytical solution in the radial direction, the radiation condition is satisfied exactly. The material behavior of soil and structure is assumed to be linear. The soil region is considered as a homogeneous half-space. The analysis is performed in time domain. A computer program is prepared to analyze the soil-structure system. Comparing the results with those in literature shows the exactness and competency of the proposed method.

Combinatorics of γ-structures.

Science.gov (United States)

Han, Hillary S W; Li, Thomas J X; Reidys, Christian M

2014-08-01

In this article we study canonical γ-structures, a class of RNA pseudoknot structures that plays a key role in the context of polynomial time folding of RNA pseudoknot structures. A γ-structure is composed of specific building blocks that have topological genus less than or equal to γ, where composition means concatenation and nesting of such blocks. Our main result is the derivation of the generating function of γ-structures via symbolic enumeration using so called irreducible shadows. We furthermore recursively compute the generating polynomials of irreducible shadows of genus ≤ γ. The γ-structures are constructed via γ-matchings. For 1 ≤ γ ≤ 10, we compute Puiseux expansions at the unique, dominant singularities, allowing us to derive simple asymptotic formulas for the number of γ-structures.

Structural simplicity as a restraint on the structure of amorphous silicon

Science.gov (United States)

Cliffe, Matthew J.; Bartók, Albert P.; Kerber, Rachel N.; Grey, Clare P.; Csányi, Gábor; Goodwin, Andrew L.

2017-06-01

Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study, we demonstrate that local "structural simplicity", embodied by the degree to which atomic environments within a material are similar to each other, is a powerful concept for rationalizing the structure of amorphous silicon (a -Si) a canonical amorphous material. We show, by restraining a reverse Monte Carlo refinement against pair distribution function (PDF) data to be simpler, that the simplest model consistent with the PDF is a continuous random network (CRN). A further effect of producing a simple model of a -Si is the generation of a (pseudo)gap in the electronic density of states, suggesting that structural homogeneity drives electronic homogeneity. That this method produces models of a -Si that approach the state-of-the-art without the need for chemically specific restraints (beyond the assumption of homogeneity) suggests that simplicity-based refinement approaches may allow experiment-driven structural modeling techniques to be developed for the wide variety of amorphous semiconductors with strong local order.

System Reliability of Timber Structures

DEFF Research Database (Denmark)

Kirkegaard, Poul Henning; Sørensen, John Dalsgaard

2010-01-01

elements, alternate load path(s) etc. in the structural design. In general these characteristics can have a positive influence on system reliability of a structure however, in Eurocodes ductility is only awarded for concrete and steel structures but not for timber structures. It is well......-know that structural systems can redistribute internal forces due to ductility of a connection, i.e. some additional loads can be carried by the structure. The same effect is also possible for reinforced concrete structures and structures of steel. However, for timber structures codes do not award that ductility......For reduction of the risk of collapse in the event of loss of structural element(s), a structural engineer may take necessary steps to design a collapse-resistant structure that is insensitive to accidental circumstances e.g. by incorporating characteristics like redundancy, ties, ductility, key...

FUNDAMENTAL ECONOMIC STRUCTURE AND STRUCTURAL CHANGE IN REGIONAL ECONOMIES: A METHODOLOGICAL APPROACH

OpenAIRE

Sudhir K. THAKUR

2011-01-01

Regional economic structure is defined as the composition and patterns of various components of the regional economy such as: produc-tion, employment, consumption, trade, and gross regional product. Structur-al change is conceptualized as the change in relative importance of the aggregate indicators of the economy. The process of regional development and structural change are intertwined, implying as economic development takes place the strength and direction of intersectoral relationships ch...

Coexistence of Cluster Structure and Mean-field-type Structure in Medium-weight Nuclei

International Nuclear Information System (INIS)

Taniguchi, Yasutaka; Horiuchi, Hisashi; Kimura, Masaaki

2006-01-01

We have studied the coexistence of cluster structure and mean-field-type structure in 20Ne and 40Ca using Antisymmetrized Molecular Dynamics (AMD) + Generator Coordinate Method (GCM). By energy variation with new constraint for clustering, we calculate cluster structure wave function. Superposing cluster structure wave functions and mean-field-type structure wave function, we found that 8Be-12C, α-36Ar and 12C-28Si cluster structure are important components of K π = 0 3 + band of 20Ne, that of normal deformed band of 40Ca and that of super deformed band of 40Ca, respectively

Optoelectronic Mounting Structure

Science.gov (United States)

Anderson, Gene R.; Armendariz, Marcelino G.; Baca, Johnny R. F.; Bryan, Robert P.; Carson, Richard F.; Chu, Dahwey; Duckett, III, Edwin B.; McCormick, Frederick B.; Peterson, David W.; Peterson, Gary D.; Reber, Cathleen A.; Reysen, Bill H.

2004-10-05

An optoelectronic mounting structure is provided that may be used in conjunction with an optical transmitter, receiver or transceiver module. The mounting structure may be a flexible printed circuit board. Thermal vias or heat pipes in the head region may transmit heat from the mounting structure to the heat spreader. The heat spreader may provide mechanical rigidity or stiffness to the heat region. In another embodiment, an electrical contact and ground plane may pass along a surface of the head region so as to provide an electrical contact path to the optoelectronic devices and limit electromagnetic interference. In yet another embodiment, a window may be formed in the head region of the mounting structure so as to provide access to the heat spreader. Optoelectronic devices may be adapted to the heat spreader in such a manner that the devices are accessible through the window in the mounting structure.

The overlapping community structure of structural brain network in young healthy individuals.

Directory of Open Access Journals (Sweden)

Kai Wu

2011-05-01

Full Text Available Community structure is a universal and significant feature of many complex networks in biology, society, and economics. Community structure has also been revealed in human brain structural and functional networks in previous studies. However, communities overlap and share many edges and nodes. Uncovering the overlapping community structure of complex networks remains largely unknown in human brain networks. Here, using regional gray matter volume, we investigated the structural brain network among 90 brain regions (according to a predefined anatomical atlas in 462 young, healthy individuals. Overlapped nodes between communities were defined by assuming that nodes (brain regions can belong to more than one community. We demonstrated that 90 brain regions were organized into 5 overlapping communities associated with several well-known brain systems, such as the auditory/language, visuospatial, emotion, decision-making, social, control of action, memory/learning, and visual systems. The overlapped nodes were mostly involved in an inferior-posterior pattern and were primarily related to auditory and visual perception. The overlapped nodes were mainly attributed to brain regions with higher node degrees and nodal efficiency and played a pivotal role in the flow of information through the structural brain network. Our results revealed fuzzy boundaries between communities by identifying overlapped nodes and provided new insights into the understanding of the relationship between the structure and function of the human brain. This study provides the first report of the overlapping community structure of the structural network of the human brain.

Mitotic chromosome structure

International Nuclear Information System (INIS)

Heermann, Dieter W.

2012-01-01

Mounting evidence is compiling linking the physical organizational structure of chromosomes and the nuclear structure to biological function. At the base of the physical organizational structure of both is the concept of loop formation. This implies that physical proximity within chromosomes is provided for otherwise distal genomic regions and thus hierarchically organizing the chromosomes. Together with entropy many experimental observations can be explained with these two concepts. Among the observations that can be explained are the measured physical extent of the chromosomes, their shape, mechanical behavior, the segregation into territories (chromosomal and territories within chromosomes), the results from chromosome conformation capture experiments, as well as linking gene expression to structural organization.

Structure guided GANs

Science.gov (United States)

Cao, Feidao; Zhao, Huaici; Liu, Pengfei

2017-11-01

Generative adversarial networks (GANs) has achieved success in many fields. However, there are some samples generated by many GAN-based works, whose structure is ambiguous. In this work, we propose Structure Guided GANs that introduce structural similar into GANs to overcome the problem. In order to achieve our goal, we introduce an encoder and a decoder into a generator to design a new generator and take real samples as part of the input of a generator. And we modify the loss function of the generator accordingly. By comparison with WGAN, experimental results show that our proposed method overcomes largely sample structure ambiguous and can generate higher quality samples.

Mitotic chromosome structure

Energy Technology Data Exchange (ETDEWEB)

Heermann, Dieter W., E-mail: heermann@tphys.uni-heidelberg.de

2012-07-15

Mounting evidence is compiling linking the physical organizational structure of chromosomes and the nuclear structure to biological function. At the base of the physical organizational structure of both is the concept of loop formation. This implies that physical proximity within chromosomes is provided for otherwise distal genomic regions and thus hierarchically organizing the chromosomes. Together with entropy many experimental observations can be explained with these two concepts. Among the observations that can be explained are the measured physical extent of the chromosomes, their shape, mechanical behavior, the segregation into territories (chromosomal and territories within chromosomes), the results from chromosome conformation capture experiments, as well as linking gene expression to structural organization.

The Dual Half-Arc data structure: towards the universal B-rep data structure

DEFF Research Database (Denmark)

Anton, François; Bugoslawski, P.; Mioc, Darka

2014-01-01

, or more generally, the topology of any topological space. For this purpose, we generalize an existing data structure from 2D to 3D and design a new 3D data structure that realizes the synthesis between an existing 3D data structure (the Dual Half-Edge (See Footonote 1) data structure) and the generalized...... 3D Quad-Arc data structure, (See Footonote 2) and at the same time, improves the Dual Half-Edge towards a simpler and more effective representation of cell complexes through B-rep structures. We generalize the idea of the Quad-Arc data structure from 2D to 3D, but instead of transforming a simple...... edge of the Quad-Edge data structure to an arc with multiple points along it, we group together primal edges of the Dual Half-Edge that have the same dual Half-Edge vertex tags (volume tags) into one Dual Half-Arc whose dual is the common Dual Half-Edge and primal faces corresponding to dual...

Structural behavior of reinforced concrete structures at high temperatures

International Nuclear Information System (INIS)

Yamazaki, N.; Yamazaki, M.; Mochida, T.; Mutoh, A.; Miyashita, T.; Ueda, M.; Hasegawa, T.; Sugiyama, K.; Hirakawa, K.; Kikuchi, R.; Hiramoto, M.; Saito, K.

1995-01-01

To establish a method to predict the behavior of reinforced concrete structures subjected simultaneously to high temperatures and external loads, this paper presents the results obtained in several series of tests carried out recently in Japan. This paper reports on the material properties of concrete and steel bars under high temperatures. It also considers the heat transfer properties of thick concrete walls under transient high temperatures, and the structural behavior of reinforced concrete beams subjected to high temperatures. In the tests, data up to 800 C were obtained for use in developing a computational method to estimate the non-linear behavior of reinforced concrete structures exposed to high temperatures. (orig.)

Compare local pocket and global protein structure models by small structure patterns

KAUST Repository

Cui, Xuefeng

2015-09-09

Researchers proposed several criteria to assess the quality of predicted protein structures because it is one of the essential tasks in the Critical Assessment of Techniques for Protein Structure Prediction (CASP) competitions. Popular criteria include root mean squared deviation (RMSD), MaxSub score, TM-score, GDT-TS and GDT-HA scores. All these criteria require calculation of rigid transformations to superimpose the the predicted protein structure to the native protein structure. Yet, how to obtain the rigid transformations is unknown or with high time complexity, and, hence, heuristic algorithms were proposed. In this work, we carefully design various small structure patterns, including the ones specifically tuned for local pockets. Such structure patterns are biologically meaningful, and address the issue of relying on a sufficient number of backbone residue fragments for existing methods. We sample the rigid transformations from these small structure patterns; and the optimal superpositions yield by these small structures are refined and reported. As a result, among 11; 669 pairs of predicted and native local protein pocket models from the CASP10 dataset, the GDT-TS scores calculated by our method are significantly higher than those calculated by LGA. Moreover, our program is computationally much more efficient. Source codes and executables are publicly available at http://www.cbrc.kaust.edu.sa/prosta/

Catalytic distillation structure

Science.gov (United States)

Smith, L.A. Jr.

1984-04-17

Catalytic distillation structure is described for use in reaction distillation columns, and provides reaction sites and distillation structure consisting of a catalyst component and a resilient component intimately associated therewith. The resilient component has at least about 70 volume % open space and is present with the catalyst component in an amount such that the catalytic distillation structure consists of at least 10 volume % open space. 10 figs.

Stability patterns for a size-structured population model and its stage-structured counterpart

DEFF Research Database (Denmark)

Zhang, Lai; Pedersen, Michael; Lin, Zhigui

2015-01-01

In this paper we compare a general size-structured population model, where a size-structured consumer feeds upon an unstructured resource, to its simplified stage-structured counterpart in terms of equilibrium stability. Stability of the size-structured model is understood in terms of an equivale...... to the population level....

A Molecular–Structure Hypothesis

Directory of Open Access Journals (Sweden)

Jan C. A. Boeyens

2010-11-01

Full Text Available The self-similar symmetry that occurs between atomic nuclei, biological growth structures, the solar system, globular clusters and spiral galaxies suggests that a similar pattern should characterize atomic and molecular structures. This possibility is explored in terms of the current molecular structure-hypothesis and its extension into four-dimensional space-time. It is concluded that a quantum molecule only has structure in four dimensions and that classical (Newtonian structure, which occurs in three dimensions, cannot be simulated by quantum-chemical computation.

PRODUCT STRUCTURE DIGITAL MODEL

Directory of Open Access Journals (Sweden)

V.M. Sineglazov

2005-02-01

Full Text Available  Research results of representation of product structure made by means of CADDS5 computer-aided design (CAD system, Product Data Management Optegra (PDM system and Product Life Cycle Management Wind-chill system (PLM, are examined in this work. Analysis of structure component development and its storage in various systems is carried out. Algorithms of structure transformation required for correct representation of the structure are considered. Management analysis of electronic mockup presentation of the product structure is carried out for Windchill system.

Rationale for switching to nonlocal functionals in density functional theory.

Science.gov (United States)

Lazić, P; Atodiresei, N; Caciuc, V; Brako, R; Gumhalter, B; Blügel, S

2012-10-24

Density functional theory (DFT) has been steadily improving over the past few decades, becoming the standard tool for electronic structure calculations. The early local functionals (LDA) were eventually replaced by more accurate semilocal functionals (GGA) which are in use today. A major persisting drawback is the lack of the nonlocal correlation which is at the core of dispersive (van der Waals) forces, so that a large and important class of systems remains outside the scope of DFT. The vdW-DF correlation functional of Langreth and Lundqvist, published in 2004, was the first nonlocal functional which could be easily implemented. Beyond expectations, the nonlocal functional has brought significant improvement to systems that were believed not to be sensitive to nonlocal correlations. In this paper, we use the example of graphene nanodomes growing on the Ir(111) surface, where with an increase of the size of the graphene islands the character of the bonding changes from strong chemisorption towards almost pure physisorption. We demonstrate how the seamless character of the vdW-DF functionals makes it possible to treat all regimes self-consistently, proving to be a systematic and consistent improvement of DFT regardless of the nature of bonding. We also discuss the typical surface science example of CO adsorption on (111) surfaces of metals, which shows that the nonlocal correlation may also be crucial for strongly chemisorbed systems. We briefly discuss open questions, in particular the choice of the most appropriate exchange part of the functional. As the vdW-DF begins to appear implemented self-consistently in a number of popular DFT codes, with numerical costs close to the GGA calculations, we draw the attention of the DFT community to the advantages and benefits of the adoption of this new class of functionals.

Extended screened exchange functional derived from transcorrelated density functional theory.

Science.gov (United States)

Umezawa, Naoto

2017-09-14

We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.

Rationale for switching to nonlocal functionals in density functional theory

International Nuclear Information System (INIS)

Lazić, P; Atodiresei, N; Caciuc, V; Blügel, S; Brako, R; Gumhalter, B

2012-01-01

Density functional theory (DFT) has been steadily improving over the past few decades, becoming the standard tool for electronic structure calculations. The early local functionals (LDA) were eventually replaced by more accurate semilocal functionals (GGA) which are in use today. A major persisting drawback is the lack of the nonlocal correlation which is at the core of dispersive (van der Waals) forces, so that a large and important class of systems remains outside the scope of DFT. The vdW-DF correlation functional of Langreth and Lundqvist, published in 2004, was the first nonlocal functional which could be easily implemented. Beyond expectations, the nonlocal functional has brought significant improvement to systems that were believed not to be sensitive to nonlocal correlations. In this paper, we use the example of graphene nanodomes growing on the Ir(111) surface, where with an increase of the size of the graphene islands the character of the bonding changes from strong chemisorption towards almost pure physisorption. We demonstrate how the seamless character of the vdW-DF functionals makes it possible to treat all regimes self-consistently, proving to be a systematic and consistent improvement of DFT regardless of the nature of bonding. We also discuss the typical surface science example of CO adsorption on (111) surfaces of metals, which shows that the nonlocal correlation may also be crucial for strongly chemisorbed systems. We briefly discuss open questions, in particular the choice of the most appropriate exchange part of the functional. As the vdW-DF begins to appear implemented self-consistently in a number of popular DFT codes, with numerical costs close to the GGA calculations, we draw the attention of the DFT community to the advantages and benefits of the adoption of this new class of functionals.

Decoupling structure and metallogenesis

International Nuclear Information System (INIS)

Tong Hangshou

1993-01-01

The decoupling structure is, at present, a hot spot for the study in geoscience. A study on the decoupling structure is not only of great theoretical significance, but also of more economic importance. The author briefly discusses the study of the decoupling structure in terms of its present status, implication, characteristics, formation mechanism and theoretical significance, in addition, with emphasis on the expounding of the decoupling structure over endogenic metallic deposits such as oil and gas, coal, gold, silver, copper, lead, zinc and iron etc. At last reconsideration is made on the ore control theory of the decoupling structure to the ore control structure in the uranium ore field in South China. The author proposes a superficial idea in order to provide a basis of geological structures for expanding old mining areas, opening up new areas(bases), and prospecting for large and rich uranium deposits

Quality assessment of protein model-structures based on structural and functional similarities.

Science.gov (United States)

Konopka, Bogumil M; Nebel, Jean-Christophe; Kotulska, Malgorzata

2012-09-21

Experimental determination of protein 3D structures is expensive, time consuming and sometimes impossible. A gap between number of protein structures deposited in the World Wide Protein Data Bank and the number of sequenced proteins constantly broadens. Computational modeling is deemed to be one of the ways to deal with the problem. Although protein 3D structure prediction is a difficult task, many tools are available. These tools can model it from a sequence or partial structural information, e.g. contact maps. Consequently, biologists have the ability to generate automatically a putative 3D structure model of any protein. However, the main issue becomes evaluation of the model quality, which is one of the most important challenges of structural biology. GOBA--Gene Ontology-Based Assessment is a novel Protein Model Quality Assessment Program. It estimates the compatibility between a model-structure and its expected function. GOBA is based on the assumption that a high quality model is expected to be structurally similar to proteins functionally similar to the prediction target. Whereas DALI is used to measure structure similarity, protein functional similarity is quantified using standardized and hierarchical description of proteins provided by Gene Ontology combined with Wang's algorithm for calculating semantic similarity. Two approaches are proposed to express the quality of protein model-structures. One is a single model quality assessment method, the other is its modification, which provides a relative measure of model quality. Exhaustive evaluation is performed on data sets of model-structures submitted to the CASP8 and CASP9 contests. The validation shows that the method is able to discriminate between good and bad model-structures. The best of tested GOBA scores achieved 0.74 and 0.8 as a mean Pearson correlation to the observed quality of models in our CASP8 and CASP9-based validation sets. GOBA also obtained the best result for two targets of CASP8, and

Structural Evaluation of the Second Oldest Glued-Laminated Structure in the United States

Science.gov (United States)

Douglas R. Rammer; Jorge de Melo Moura

2013-01-01

The second glued-laminated structure built in the United States was constructed at the USDA Forest Products Laboratory (FPL) in 1934 to demonstrate the performance of wooden arch buildings. After decades of use the structure was decommissioned in 2010. Shortly after construction, researchers structurally evaluated the glued-laminated arch structure for uniform loading...

Reforming Organizational Structures

OpenAIRE

Van de Walle, Steven

2016-01-01

textabstractPublic sectors have undergone major transformations. Public sector reform touches upon the core building blocks of the public sector: organizational structures, people and finances. These are objects of reform. This chapter presents and discusses a set of major transformations with regard to organizational structures. It provides readers a fairly comprehensive overview of the key reforms that have taken place in Western public sectors. Structural reforms in the public sector show ...

BOMB STABILIZING STRUCTURE

Science.gov (United States)

Kelley, J.L.; Runyan, C.E.

1963-12-10

A stabilizinig structure capable of minimizing deviations of a falling body such as a bomb from desired trajectory is described. The structure comprises a fin or shroud arrangement of double-wedge configuration, the feeding portion being of narrow wedge shape and the after portion being of a wider wedge shape. The structure provides a force component for keeping the body on essentially desired trajectory throughout its fall. (AEC)

A density functional study of backbone structures of polydiacetylene: destabilization of butatriene structure

International Nuclear Information System (INIS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

2004-01-01

Backbone structures of polydiacetylene are studied with first-principles electronic structure method using plane-waves within generalized gradient approximation (GGA) of density functional theory. In spin-restricted calculations a coarse k-point sampling gives a potential energy curve with two local minima corresponding to acetylene and butatriene structures. However, the potential barrier between the two structures rapidly decreases with increasing number of k-points, which results in destabilization of the butatriene structure. Spin polarization effects also destabilize the butatriene structure, inducing atom-centered spin-density-wave state. These potential energies were compared with those obtained by Hartree-Fock, density functional within local density approximation (LDA) and GGA, and hybrid density functional methods using a gaussian basis set. The comparison shows that the density functional methods within LDA and GGA favor the destabilization of the butatriene structure in contrast to the Hartree-Fock method

Submicron superconducting structures

International Nuclear Information System (INIS)

Golovashkin, A.I.; Lykov, A.N.

1986-01-01

An overview of works concerning superconducting structures of submicron dimensions and a system of such structures is given. It is noted that usage of the above structures in superconducting microelectronics permits, first, to increase the element packing density, to decrease the signal transmission time, capacity, power dissipated in high-frequency applications. Secondly, negligible coherence length in transition metals, their alloys and high-temperature compounds also restrict the dimensions of superconducting weak couplings when the 'classical' Josephson effect is displayed. The most effective methods for production of submicron superconducting structures are the following: lithography, double scribering. Recently the systems of superconducting submicron elements are extensively studied. It is shown that such systems can be phased by magnetic field

STRUCTURAL SCALE LIFE PREDICTION OF AERO STRUCTURES EXPERIENCING COMBINED EXTREME ENVIRONMENTS

Science.gov (United States)

2017-07-01

complex loading environments. Today’s state of the art methods cannot address structural reliability under combined environment conditions due to...probabilistically assess the structural life under complex loading environments. Today’s state of the art methods cannot address structural reliability...Institute of Aeronautics and Astronautics, San Diego, CA, January 4th‐8th, 2016. Clark, L. D., Bae, H., Gobal, K., and Penmetsa, R., “ Engineering

Structural Performance of the Second Oldest Glued-Laminated Structure in the United States

Science.gov (United States)

Douglas R. Rammer; Jorge de Melo Moura; Robert J. Ross

2014-01-01

The second glued-laminated structure built in the United States was constructed at the USDA Forest Products Laboratory (FPL) in 1934 to demonstrate the performance of wooden arch buildings. After 75 years of use the structure was decommissioned in 2010. Shortly after construction, researchers structurally evaluated the glued-laminated arch structure for uniform loading...

Implications of social structure

DEFF Research Database (Denmark)

Brask, Josefine Bohr

Social systems in nature are characterised by heterogeneous social structures. The pattern of social interactions or associations between individuals within populations (i.e. their social network) is typically non-random. Such structuring may have important implications for the expression...... and evolution of behaviour, and for individual fitness. In this thesis I investigated implications of social structure for fitness and behaviour, with focus on three main areas: social structure & fitness, social structure & communication, and social structure & cooperation. These areas were investigated......, we investigate empirically the role of the social environment of individuals for their communication patterns. Our study species is a song bird, the black-capped chickadee (Poecile atricapillus). The results suggest that individual communication in this species is influenced by features of the local...

Optimal reinforcing of reticular structures Optimal reinforcing of reticular structures

Directory of Open Access Journals (Sweden)

Juan Santiago Mejía

2006-12-01

Full Text Available This article presents an application of Genetic Algorithms (GA and Finite Element Analysis (FEA to solve a structural optimisation problem on reticular plastic structures. Structural optimisation is used to modify the original shape by placing reinforcements at optimum locations. As a result, a reduction in the maximum stress by 14,70% for a structure with a final volume increase of 8,36% was achieved. This procedure solves the structural optimisation problem by adjusting the original mold and thereby avoiding the re-construction of a new one.Este artículo presenta una aplicación de Algoritmos Genéticos (GA y Análisis por Elementos Finitos (FEA a la solución de un problema de optimización estructural en estructuras reticulares plásticas. Optimización estructurales usada para modificar la forma original colocando refuerzos en posiciones óptimas. Como resultado se obtuvo una reducción en el esfuerzo máximo de 14,70% para una estructura cuyo volumen original aumento en 8,36%. Este procedimiento soluciona el problema de optimización estructural ajustando el molde original y evitando la manufactura de un nuevo molde.

Photothermal modification of plasmonic structures

DEFF Research Database (Denmark)

2016-01-01

There is presented a method for geometrically modifying plasmonic structures on a support structure, such as for printing or recording, said method comprising changing a geometry specifically of plasmonic structures, wherein said changing the geometry is carried out by photothermally melting...... at least a portion of each of the plasmonic structures within the second plurality of plasmonic structures by irradiating, the plasmonic structures with incident electromagnetic radiation having an incident intensity in a plane of the second plurality of plasmonic structures, wherein said incident...... intensity is less than an incident intensity required to melt a film of a corresponding material and a corresponding thickness as the plasmonic structures within the second plurality of plasmonic structures....

SOIL STRUCTURE INTERACTION EFFECTS ON MULTISTOREY R/C STRUCTURES

Directory of Open Access Journals (Sweden)

Muberra ESER AYDEMIR

2013-01-01

Full Text Available This paper addresses the behavior of multistorey structures considering soil structure interaction under earthquake excitation. For this purpose, sample 3, 6, 9 storey RC frames are designed based on Turkish Seismic Design Code and analyzed in time domain with incremental dynamic analysis. Strength reduction factors are investigated for generated sample plane frames for 64 different earthquake motions recorded on different site conditions such as rock, stiff soil, soft soil and very soft soil. According to the analysis result, strength reduction factors of sample buildings considering soil structure interaction are found to be almost always smaller than design strength reduction factors given in current seismic design codes, which cause an unsafe design and nonconservative design forces.

Atomic and electronic structures of novel silicon surface structures

Energy Technology Data Exchange (ETDEWEB)

Terry, J.H. Jr.

1997-03-01

The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

Robustness Analyses of Timber Structures

DEFF Research Database (Denmark)

Kirkegaard, Poul Henning; Sørensen, John Dalsgaard; Hald, Frederik

2013-01-01

The robustness of structural systems has obtained a renewed interest arising from a much more frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure. In order to minimise the likelihood of such disproportionate structural failures, many mo...... with respect to robustness of timber structures and will discuss the consequences of such robustness issues related to the future development of timber structures.......The robustness of structural systems has obtained a renewed interest arising from a much more frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure. In order to minimise the likelihood of such disproportionate structural failures, many...... modern building codes consider the need for the robustness of structures and provide strategies and methods to obtain robustness. Therefore, a structural engineer may take necessary steps to design robust structures that are insensitive to accidental circumstances. The present paper summaries issues...

The relationship between energy consumption structure, economic structure and energy intensity in China

International Nuclear Information System (INIS)

Feng Taiwen; Sun Linyan; Zhang Ying

2009-01-01

This paper investigates the long-run equilibrium relationships, temporal dynamic relationships and causal relationships between energy consumption structure, economic structure and energy intensity in China. Time series variables over the periods from 1980 to 2006 are employed in empirical tests. Cointegration tests suggest that these three variables tend to move together in the long-run. In addition, Granger causality tests indicate that there is a unidirectional causality running from energy intensity to economic structure but not vice versa. Impulse response analysis provides reasonable evidences that one shock of the three variables will cause the periods of destabilized that followed. However, the impact of the energy consumption structure shock on energy intensity and the impact of the economic structure shock on energy consumption structure seem to be rather marginal. The findings have significant implications from the point of view of energy conservation and economic development. In order to decrease energy intensity, Chinese government must continue to reduce the proportion of coal in energy consumption, increase the utilization efficiency of coal and promote the upgrade of economic structure. Furthermore, a full analysis of factors that may relate to energy intensity (e.g. energy consumption structure, economic structure) should be conducted before making energy policies.

Numerical procedure for fluid-structure interaction with structure displacements limited by a rigid obstacle

Directory of Open Access Journals (Sweden)

Yakhlef O.

2017-06-01

Full Text Available A fixed point algorithmis proposed to solve a fluid-structure interaction problem with the supplementary constraint that the structure displacements are limited by a rigid obstacle. Fictitious domain approach with penalization is used for the fluid equations. The surface forces from the fluid acting on the structure are computed using the fluid solution in the structure domain. The continuity of the fluid and structure velocities is imposed through the penalization parameter. The constraint of non-penetration of the elastic structure into the rigid obstacle is treated weakly. A convex constrained optimization problem is solved in order to get the structure displacements. Numerical results are presented.

Virtual sensors for active noise control in acoustic-structural coupled enclosures using structural sensing: part II--Optimization of structural sensor placement.

Science.gov (United States)

Halim, Dunant; Cheng, Li; Su, Zhongqing

2011-04-01

The work proposed an optimization approach for structural sensor placement to improve the performance of vibro-acoustic virtual sensor for active noise control applications. The vibro-acoustic virtual sensor was designed to estimate the interior sound pressure of an acoustic-structural coupled enclosure using structural sensors. A spectral-spatial performance metric was proposed, which was used to quantify the averaged structural sensor output energy of a vibro-acoustic system excited by a spatially varying point source. It was shown that (i) the overall virtual sensing error energy was contributed additively by the modal virtual sensing error and the measurement noise energy; (ii) each of the modal virtual sensing error system was contributed by both the modal observability levels for the structural sensing and the target acoustic virtual sensing; and further (iii) the strength of each modal observability level was influenced by the modal coupling and resonance frequencies of the associated uncoupled structural/cavity modes. An optimal design of structural sensor placement was proposed to achieve sufficiently high modal observability levels for certain important panel- and cavity-controlled modes. Numerical analysis on a panel-cavity system demonstrated the importance of structural sensor placement on virtual sensing and active noise control performance, particularly for cavity-controlled modes.

[Hospital organizational structure].

Science.gov (United States)

Bittar, O J

1994-01-01

The basic point for an Institution to work is the existence of a definite organizational structure that puts together similar areas allowing decisions and the operationalization of different tasks. Knowledge and analysis of structures of private and public hospitals and a bibliography review about the issue is the purpose of this paper. Suggestions are given about the elaboration of small structures and the utilization of matrix management in order to accomplish the hospitals objectives.

Structural stability, electronic structure and mechanical properties of actinide carbides AnC (An = U, Np)

International Nuclear Information System (INIS)

Manikandan, M.; Santhosh, M.; Rajeswarapalanichamy, R.

2016-01-01

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of actinide carbides AnC (An=U, Np) for three different crystal structures, namely NaCl, CsCl and ZnS. Among the considered structures, NaCl structure is found to be the most stable structure for these carbides at normal pressure. A pressure induced structural phase transition from NaCl to ZnS is observed. The electronic structure reveals that these carbides are metals. The calculated elastic constants indicate that these carbides are mechanically stable at normal pressure.

Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER

Energy Technology Data Exchange (ETDEWEB)

Smart, Oliver S., E-mail: osmart@globalphasing.com; Womack, Thomas O.; Flensburg, Claus; Keller, Peter; Paciorek, Włodek; Sharff, Andrew; Vonrhein, Clemens; Bricogne, Gérard [Global Phasing Ltd, Sheraton House, Castle Park, Cambridge CB3 0AX (United Kingdom)

2012-04-01

Local structural similarity restraints (LSSR) provide a novel method for exploiting NCS or structural similarity to an external target structure. Two examples are given where BUSTER re-refinement of PDB entries with LSSR produces marked improvements, enabling further structural features to be modelled. Maximum-likelihood X-ray macromolecular structure refinement in BUSTER has been extended with restraints facilitating the exploitation of structural similarity. The similarity can be between two or more chains within the structure being refined, thus favouring NCS, or to a distinct ‘target’ structure that remains fixed during refinement. The local structural similarity restraints (LSSR) approach considers all distances less than 5.5 Å between pairs of atoms in the chain to be restrained. For each, the difference from the distance between the corresponding atoms in the related chain is found. LSSR applies a restraint penalty on each difference. A functional form that reaches a plateau for large differences is used to avoid the restraints distorting parts of the structure that are not similar. Because LSSR are local, there is no need to separate out domains. Some restraint pruning is still necessary, but this has been automated. LSSR have been available to academic users of BUSTER since 2009 with the easy-to-use -autoncs and @@target target.pdb options. The use of LSSR is illustrated in the re-refinement of PDB entries http://scripts.iucr.org/cgi-bin/cr.cgi?rm, where -target enables the correct ligand-binding structure to be found, and http://scripts.iucr.org/cgi-bin/cr.cgi?rm, where -autoncs contributes to the location of an additional copy of the cyclic peptide ligand.

Smart Sensing Technologies for Structural Health Monitoring of Civil Engineering Structures

OpenAIRE

M. Sun; W. J. Staszewski; R. N. Swamy

2010-01-01

Structural Health Monitoring (SHM) aims to develop automated systems for the continuous monitoring, inspection, and damage detection of structures with minimum labour involvement. The first step to set up a SHM system is to incorporate a level of structural sensing capability that is reliable and possesses long term stability. Smart sensing technologies including the applications of fibre optic sensors, piezoelectric sensors, magnetostrictive sensors and self-diagnosing fibre reinforced compo...

Cross-cultural structures of concentric and diametric dualism in Lévi-Strauss' structural anthropology: structures of relation underlying the self and ego relation?

Science.gov (United States)

Downes, Paul

2003-02-01

The parallels between Jung's and Lévi-Strauss' concentric cross-cultural structures of the unconscious are highlighted. Lévi-Strauss' basic contrasts between concentric and diametric dualisms are developed into psychologically relevant differences regarding symmetry, connection and separation, and interaction between foreground and background structures respectively. These contrasts between concentric and diametric structures are applied as a common structural framework for understanding Jungian conceptions of the self, the ego and their relations, Freudian views of compensation and repetition in obsessional neurosis, and Winnicott's conception of a child's transitional object. Developing the contrasts between concentric and diametric structures reveals a compensatory relation between both structures. This supports an argument that concentric structures express the self and diametric structures express the ego in their mutual compensatory interrelation. Contrasting concentric with diametric structures challenges traditional Western logic, including Fordham's view that it is contradictory to treat the self as both centre and totality. It also develops an understanding of Jung's transcendent function which seeks to go beyond the ego-shadow opposition.

Neighborhood structure effects on the Dynamic response of soil-structure interaction by harmonic analysis

Directory of Open Access Journals (Sweden)

Pan Dan-guang

2015-01-01

Full Text Available For realizing the variation of structural dynamic characteristics due to neighbor structure in buildings group, the surface structure is idealized as an equivalent single degree of freedom system with rigid base whose site consists of a single homogeneous layer. Based on the model, a equivalent method on the equivalent seismic excitation is proposed. Then, the differences of seismic response and equivalent seismic input between soil - structure interaction (SSI system and structure -soil-structure interaction (SSSI system are investigated by harmonic analysis. The numerical results show that dynamic responses would be underestimated in SSSI system when the forcing frequencies are close to the Natural frequency if the effects of neighborhood structure were ignored. Neighborhood structure would make the translational displacement increase and rocking vibration decrease. When establishing an effective seismic input, it is necessary to consider the impact of inertia interaction.

Structural Dynamics

DEFF Research Database (Denmark)

Nielsen, Søren R.K.

The present textbook has been written for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M.Sc. students in structural engineering.......The present textbook has been written for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M.Sc. students in structural engineering....

Structural property of platinum mononitride

International Nuclear Information System (INIS)

Yu, L.H.; Yao, K.L.; Liu, Z.L.; Zhang, Y.S.

2007-01-01

The structural stability and pressure-induced structural phase transition of platinum mononitride (PtN), as well as its electronic structure, were studied using the full potential augmented plane wave plus local orbitals method with the generalized gradient approximation (GGA) exchange-correlation functional. The total energy calculations show that the optimized wurtzite structure is most stable energetically among four structures: zinc blende, rocksalt, CsCl and wurtzite, which reveals the platinum mononitride PtN perhaps crystallizes in the wurtzite structure; the pressure of phase transition from wurtzite to rocksalt is predicted to be 41.4 GPa.The calculated bulk modulus of the wurtzite structure is 99.41 GPa, which is smaller than that of the other three structures and face-centered cubic Pt. The band structure calculations show wurtzite PtN is metallic

WEB STRUCTURE MINING

Directory of Open Access Journals (Sweden)

CLAUDIA ELENA DINUCĂ

2011-01-01

Full Text Available The World Wide Web became one of the most valuable resources for information retrievals and knowledge discoveries due to the permanent increasing of the amount of data available online. Taking into consideration the web dimension, the users get easily lost in the web’s rich hyper structure. Application of data mining methods is the right solution for knowledge discovery on the Web. The knowledge extracted from the Web can be used to raise the performances for Web information retrievals, question answering and Web based data warehousing. In this paper, I provide an introduction of Web mining categories and I focus on one of these categories: the Web structure mining. Web structure mining, one of three categories of web mining for data, is a tool used to identify the relationship between Web pages linked by information or direct link connection. It offers information about how different pages are linked together to form this huge web. Web Structure Mining finds hidden basic structures and uses hyperlinks for more web applications such as web search.

Selected topics in nuclear structure

Energy Technology Data Exchange (ETDEWEB)

Solov` ev, V G; Gromov, K Ya; Malov, L A; Shilov, V M

1994-12-31

The Fourth International Conference on selected topics in nuclear structure was held at Dubna in July 1994 on recent experimental and theoretical investigations in nuclear structure. Topics discussed were the following: nuclear structure at low-energy excitations (collective quasiparticle phenomena, proton-neutron interactions, microscopic and phenomenological theories of nuclear structure; nuclear structure studies with charged particles). heavy ions, neutrons and photons; nuclei at high angular momenta and superdeformation, structure and decay properties of giant resonances, charge-exchange resonances and {beta}-decay; semiclassical approach of large amplitude collective motion and structure of hot nuclei.

Analytical estimates of structural behavior

CERN Document Server

Dym, Clive L

2012-01-01

Explicitly reintroducing the idea of modeling to the analysis of structures, Analytical Estimates of Structural Behavior presents an integrated approach to modeling and estimating the behavior of structures. With the increasing reliance on computer-based approaches in structural analysis, it is becoming even more important for structural engineers to recognize that they are dealing with models of structures, not with the actual structures. As tempting as it is to run innumerable simulations, closed-form estimates can be effectively used to guide and check numerical results, and to confirm phys

Selected topics in nuclear structure

International Nuclear Information System (INIS)

Solov'ev, V.G.; Gromov, K.Ya.; Malov, L.A.; Shilov, V.M.

1994-01-01

The Fourth International Conference on selected topics in nuclear structure was held at Dubna in July 1994 on recent experimental and theoretical investigations in nuclear structure. Topics discussed were the following: nuclear structure at low-energy excitations (collective quasiparticle phenomena, proton-neutron interactions, microscopic and phenomenological theories of nuclear structure; nuclear structure studies with charged particles. heavy ions, neutrons and photons; nuclei at high angular momenta and superdeformation, structure and decay properties of giant resonances, charge-exchange resonances and β-decay; semiclassical approach of large amplitude collective motion and structure of hot nuclei

Development of the tube bundle structure for fluid-structure interaction analysis model - Intermediate Report -

International Nuclear Information System (INIS)

Yoon, Kyung Ho; Kim, Jae Yong; Lee, Kang Hee; Lee, Young Ho; Kim, Hyung Kyu

2009-07-01

Tube bundle structures within a Boiler or heat exchanger are laid the fluid-structure, thermal-structure and fluid-thermal-structure coupled boundary condition. In these complicated boundary conditions, Fluid-structure interaction (FSI) occurs when fluid flow causes deformation of the structure. This deformation, in turn, changes the boundary conditions for the fluid flow. The structural analysis have been executed as follows. First of all, divide the fluid and structural analysis discipline, and then independently analyzed each other. However, the fluid dynamic force effect the behavior of the structure, and the vibration amplitude of the structure to fluid. FSI analysis model was separately created fluid and structure model, and then defined the fsi boundary condition, and simultaneously analyzed in one domain. The analysis results were compared with those of the experimental method for validating the analysis model. Flow-induced vibration test was executed with single rod configuration. The vibration amplitudes of a fuel rod were measured by the laser vibro-meter system in x and y-direction. The analyses results were not closely with the test data, but the trend was very similar with the test result. In fsi coupled analysis case, the turbulent model was very important with the reliability of the accuracy of the analysis model. Therefore, the analysis model will be needed to further study

Functional Coverage of the Human Genome by Existing Structures, Structural Genomics Targets, and Homology Models.

Directory of Open Access Journals (Sweden)

2005-08-01

Full Text Available The bias in protein structure and function space resulting from experimental limitations and targeting of particular functional classes of proteins by structural biologists has long been recognized, but never continuously quantified. Using the Enzyme Commission and the Gene Ontology classifications as a reference frame, and integrating structure data from the Protein Data Bank (PDB, target sequences from the structural genomics projects, structure homology derived from the SUPERFAMILY database, and genome annotations from Ensembl and NCBI, we provide a quantified view, both at the domain and whole-protein levels, of the current and projected coverage of protein structure and function space relative to the human genome. Protein structures currently provide at least one domain that covers 37% of the functional classes identified in the genome; whole structure coverage exists for 25% of the genome. If all the structural genomics targets were solved (twice the current number of structures in the PDB, it is estimated that structures of one domain would cover 69% of the functional classes identified and complete structure coverage would be 44%. Homology models from existing experimental structures extend the 37% coverage to 56% of the genome as single domains and 25% to 31% for complete structures. Coverage from homology models is not evenly distributed by protein family, reflecting differing degrees of sequence and structure divergence within families. While these data provide coverage, conversely, they also systematically highlight functional classes of proteins for which structures should be determined. Current key functional families without structure representation are highlighted here; updated information on the "most wanted list" that should be solved is available on a weekly basis from http://function.rcsb.org:8080/pdb/function_distribution/index.html.

Structural dynamics in FBR

International Nuclear Information System (INIS)

Bhoje, S.B.

2003-01-01

In view of thin walled large diameter shell structures with associated fluid effects, structural dynamics problems are very critical in a fast breeder reactor. Structural characteristics and consequent structural dynamics problems in typical pool type Fast Breeder Reactor are highlighted. A few important structural dynamics problems are pump induced as well as flow induced vibrations, seismic excitations, pressure transients in the intermediate heat exchangers and pipings due to a large sodium water reaction in the steam generator, and core disruptive accident loadings. The vibration problems which call for identification of excitation forces, formulation of special governing equations and detailed analysis with fluid structure interaction and sloshing effects, particularly for the components such as PSP, inner vessel, CP, CSRDM and TB are elaborated. Seismic design issues are presented in a comprehensive way. Other transient loadings which are specific to FBR, resulting from sodium-water reaction and core disruptive accident are highlighted. A few important results of theoretical as well as experimental works carried out for 500 MWe Prototype Fast Breeder Reactor (PFBR), in the domain of structural dynamics are presented. (author)

NMR structure of the protein NP-247299.1: comparison with the crystal structure

International Nuclear Information System (INIS)

Jaudzems, Kristaps; Geralt, Michael; Serrano, Pedro; Mohanty, Biswaranjan; Horst, Reto; Pedrini, Bill; Elsliger, Marc-André; Wilson, Ian A.; Wüthrich, Kurt

2010-01-01

Comparison of the NMR and crystal structures of a protein determined using largely automated methods has enabled the interpretation of local differences in the highly similar structures. These differences are found in segments of higher B values in the crystal and correlate with dynamic processes on the NMR chemical shift timescale observed in solution. The NMR structure of the protein NP-247299.1 in solution at 313 K has been determined and is compared with the X-ray crystal structure, which was also solved in the Joint Center for Structural Genomics (JCSG) at 100 K and at 1.7 Å resolution. Both structures were obtained using the current largely automated crystallographic and solution NMR methods used by the JCSG. This paper assesses the accuracy and precision of the results from these recently established automated approaches, aiming for quantitative statements about the location of structure variations that may arise from either one of the methods used or from the different environments in solution and in the crystal. To evaluate the possible impact of the different software used for the crystallographic and the NMR structure determinations and analysis, the concept is introduced of reference structures, which are computed using the NMR software with input of upper-limit distance constraints derived from the molecular models representing the results of the two structure determinations. The use of this new approach is explored to quantify global differences that arise from the different methods of structure determination and analysis versus those that represent interesting local variations or dynamics. The near-identity of the protein core in the NMR and crystal structures thus provided a basis for the identification of complementary information from the two different methods. It was thus observed that locally increased crystallographic B values correlate with dynamic structural polymorphisms in solution, including that the solution state of the protein involves

Structural Measures - Hospital

Data.gov (United States)

U.S. Department of Health & Human Services — A list of hospitals and the structural measures they report. A structural measure reflects the environment in which hospitals care for patients, for example, whether...

Semiconductor wire array structures, and solar cells and photodetectors based on such structures

Science.gov (United States)

Kelzenberg, Michael D.; Atwater, Harry A.; Briggs, Ryan M.; Boettcher, Shannon W.; Lewis, Nathan S.; Petykiewicz, Jan A.

2014-08-19

A structure comprising an array of semiconductor structures, an infill material between the semiconductor materials, and one or more light-trapping elements is described. Photoconverters and photoelectrochemical devices based on such structure also described.

High spin structure functions

International Nuclear Information System (INIS)

Khan, H.

1990-01-01

This thesis explores deep inelastic scattering of a lepton beam from a polarized nuclear target with spin J=1. After reviewing the formation for spin-1/2, the structure functions for a spin-1 target are defined in terms of the helicity amplitudes for forward compton scattering. A version of the convolution model, which incorporates relativistic and binding energy corrections is used to calculate the structure functions of a neutron target. A simple parameterization of these structure functions is given in terms of a few neutron wave function parameters and the free nucleon structure functions. This allows for an easy comparison of structure functions calculated using different neutron models. (author)

An expert system for integrated structural analysis and design optimization for aerospace structures

Science.gov (United States)

1992-04-01

The results of a research study on the development of an expert system for integrated structural analysis and design optimization is presented. An Object Representation Language (ORL) was developed first in conjunction with a rule-based system. This ORL/AI shell was then used to develop expert systems to provide assistance with a variety of structural analysis and design optimization tasks, in conjunction with procedural modules for finite element structural analysis and design optimization. The main goal of the research study was to provide expertise, judgment, and reasoning capabilities in the aerospace structural design process. This will allow engineers performing structural analysis and design, even without extensive experience in the field, to develop error-free, efficient and reliable structural designs very rapidly and cost-effectively. This would not only improve the productivity of design engineers and analysts, but also significantly reduce time to completion of structural design. An extensive literature survey in the field of structural analysis, design optimization, artificial intelligence, and database management systems and their application to the structural design process was first performed. A feasibility study was then performed, and the architecture and the conceptual design for the integrated 'intelligent' structural analysis and design optimization software was then developed. An Object Representation Language (ORL), in conjunction with a rule-based system, was then developed using C++. Such an approach would improve the expressiveness for knowledge representation (especially for structural analysis and design applications), provide ability to build very large and practical expert systems, and provide an efficient way for storing knowledge. Functional specifications for the expert systems were then developed. The ORL/AI shell was then used to develop a variety of modules of expert systems for a variety of modeling, finite element analysis, and

Large-eddy simulations for turbulent flows

International Nuclear Information System (INIS)

Husson, S.

2007-07-01

The aim of this work is to study the impact of thermal gradients on a turbulent channel flow with imposed wall temperatures and friction Reynolds numbers of 180 and 395. In this configuration, temperature variations can be strong and induce significant variations of the fluid properties. We consider the low Mach number equations and carry out large eddy simulations. We first validate our simulations thanks to comparisons of some of our LES results with DNS data. Then, we investigate the influence of the variations of the conductivity and the viscosity and show that we can assume these properties constant only for weak temperature gradients. We also study the thermal sub-grid-scale modelling and find no difference when the sub-grid-scale Prandtl number is taken constant or dynamically calculated. The analysis of the effects of strongly increasing the temperature ratio mainly shows a dissymmetry of the profiles. The physical mechanism responsible of these modifications is explained. Finally, we use semi-local scaling and the Van Driest transformation and we show that they lead to a better correspondence of the low and high temperature ratios profiles. (author)

Brane Inflation, Solitons and Cosmological Solutions: I

Energy Technology Data Exchange (ETDEWEB)

Chen, P.

2005-01-25

In this paper we study various cosmological solutions for a D3/D7 system directly from M-theory with fluxes and M2-branes. In M-theory, these solutions exist only if we incorporate higher derivative corrections from the curvatures as well as G-fluxes. We take these corrections into account and study a number of toy cosmologies, including one with a novel background for the D3/D7 system whose supergravity solution can be completely determined. Our new background preserves all the good properties of the original model and opens up avenues to investigate cosmological effects from wrapped branes and brane-antibrane annihilation, to name a few. We also discuss in some detail semilocal defects with higher global symmetries, for example exceptional ones, that occur in a slightly different regime of our D3/D7 model. We show that the D3/D7 system does have the required ingredients to realize these configurations as non-topological solitons of the theory. These constructions also allow us to give a physical meaning to the existence of certain underlying homogeneous quaternionic Kahler manifolds.

Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene

Energy Technology Data Exchange (ETDEWEB)

Sun, Yi-Yang; Zhang, Shengbai [Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States)

2016-07-14

Bulk black phosphorus has two optical phonon modes labeled as A{sub g}{sup 2} and B{sub 2u}, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. Here, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B{sub 2u} and A{sub g}{sup 2} modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B{sub 2u}-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy.

Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

Energy Technology Data Exchange (ETDEWEB)

Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)

2014-03-28

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

Structure sensitivity in adsorption

DEFF Research Database (Denmark)

Hammer, Bjørk; Nielsen, Ole Holm; Nørskov, Jens Kehlet

1997-01-01

The structure sensitivity of CO adsorption on different flat, stepped, kinked and reconstructed Pt surfaces is studied using large-scale density-functional calculations. We find an extremely strong structure sensitivity in the adsorption energy with variations up to 1 eV (or 100%) from one...... structure to the next. We propose a model to explain this behavior, and use it to discuss more generally the origin of structure sensitivity in heterogeneous catalysis....

Evolution of structure with Fe layer thickness in low dimensional Fe/Tb multilayered structures

International Nuclear Information System (INIS)

Harris, V.G.; Aylesworth, K.D.; Elam, W.T.; Koon, N.C.; Coehoorn, R.; Hoving, W.

1992-01-01

This paper reports on the atomic structure of a series of low-dimensional Fe/Tb multilayered structures which has been explored using a conversion-electron, extended x-ray absorption fine structure (EXAFS) technique. A structural transition from a close-packed amorphous structure to a body-centered crystalline structure is detected to occur over an Fe layer thickness range of 12.5 Angstrom to 15.0 Angstrom (Tb thickness is held constant at 4.5 Angstrom). Magnetic properties, specifically, magnetization, anisotropy field, and Kerr rotation angle, are measured and found to change significantly in response to this transition. Exploitation of the polarization properties of synchrotron radiation allowed for the description of the atomic structure both perpendicular and parallel to the sample plane

Weakly nonlocal symplectic structures, Whitham method and weakly nonlocal symplectic structures of hydrodynamic type

International Nuclear Information System (INIS)

Maltsev, A Ya

2005-01-01

We consider the special type of field-theoretical symplectic structures called weakly nonlocal. The structures of this type are, in particular, very common for integrable systems such as KdV or NLS. We introduce here the special class of weakly nonlocal symplectic structures which we call weakly nonlocal symplectic structures of hydrodynamic type. We investigate then the connection of such structures with the Whitham averaging method and propose the procedure of 'averaging' the weakly nonlocal symplectic structures. The averaging procedure gives the weakly nonlocal symplectic structure of hydrodynamic type for the corresponding Whitham system. The procedure also gives 'action variables' corresponding to the wave numbers of m-phase solutions of the initial system which give the additional conservation laws for the Whitham system

Hadron structure functions

International Nuclear Information System (INIS)

Martin, F.

1981-03-01

The x dependence of hadron structure functions is investigated. If quarks can exist in very low mass states (10 MeV for d and u quarks) the pion structure function is predicted to behave like (1-x) and not (1-x) 2 in a x-region around 1. Relativistic and non-relativistic quark bound state pictures of hadrons are considered together with their relation with the Q 2 evolution of structure functions. Good agreement with data is in general obtained

Photon structure function

International Nuclear Information System (INIS)

Bardeen, W.A.

1980-11-01

Theoretical understanding of the photon structure function is reviewed. As an illustration of the pointlike component, the parton model is briefly discussed. However, the systematic study of the photon structure function is presented through the framework of the operator product expansion. Perturbative QCD is used as the theoretical basis for the calculation of leading contributions to the operator product expansion. The influence of higher order QCD effects on these results is discussed. Recent results for the polarized structure functions are discussed

[Network structures in biological systems].

Science.gov (United States)

Oleskin, A V

2013-01-01

Network structures (networks) that have been extensively studied in the humanities are characterized by cohesion, a lack of a central control unit, and predominantly fractal properties. They are contrasted with structures that contain a single centre (hierarchies) as well as with those whose elements predominantly compete with one another (market-type structures). As far as biological systems are concerned, their network structures can be subdivided into a number of types involving different organizational mechanisms. Network organization is characteristic of various structural levels of biological systems ranging from single cells to integrated societies. These networks can be classified into two main subgroups: (i) flat (leaderless) network structures typical of systems that are composed of uniform elements and represent modular organisms or at least possess manifest integral properties and (ii) three-dimensional, partly hierarchical structures characterized by significant individual and/or intergroup (intercaste) differences between their elements. All network structures include an element that performs structural, protective, and communication-promoting functions. By analogy to cell structures, this element is denoted as the matrix of a network structure. The matrix includes a material and an immaterial component. The material component comprises various structures that belong to the whole structure and not to any of its elements per se. The immaterial (ideal) component of the matrix includes social norms and rules regulating network elements' behavior. These behavioral rules can be described in terms of algorithms. Algorithmization enables modeling the behavior of various network structures, particularly of neuron networks and their artificial analogs.

Advanced composite structural concepts and material technologies for primary aircraft structures

Science.gov (United States)

Jackson, Anthony

1991-01-01

Structural weight savings using advanced composites have been demonstrated for many years. Most military aircraft today use these materials extensively and Europe has taken the lead in their use in commercial aircraft primary structures. A major inhibiter to the use of advanced composites in the United States is cost. Material costs are high and will remain high relative to aluminum. The key therefore lies in the significant reduction in fabrication and assembly costs. The largest cost in most structures today is assembly. As part of the NASA Advanced Composite Technology Program, Lockheed Aeronautical Systems Company has a contract to explore and develop advanced structural and manufacturing concepts using advanced composites for transport aircraft. Wing and fuselage concepts and related trade studies are discussed. These concepts are intended to lower cost and weight through the use of innovative material forms, processes, structural configurations and minimization of parts. The approach to the trade studies and the downselect to the primary wing and fuselage concepts is detailed. The expectations for the development of these concepts is reviewed.

High-beta linac structures

International Nuclear Information System (INIS)

Schriber, S.O.

1979-01-01

Accelerating structures for high-beta linacs that have been and are in use are reviewed in terms of their performance. Particular emphasis is given to room-temperature structures and the disk-and-washer structure. The disk-and-washer structure has many attractive features that are discussed for pulsed high-gradient linacs, for 100% duty-cycle medium-gradient linacs and for high-current linacs requiring maximal amounts of stored energy in the electric fields available to the beam

Cell packing structures

KAUST Repository

Pottmann, Helmut; Jiang, Caigui; Hö binger, Mathias; Wang, Jun; Bompas, Philippe; Wallner, Johannes

2015-01-01

optimization schemes for the computation of quad-based support structures. Hex-dominant structures may be designed via Voronoi tessellations, power diagrams, sphere packings and various extensions of these concepts. Apart from the obvious application as load

Transient electromagnetic and dynamic structural analyses of a blanket structure with coupling effects

Energy Technology Data Exchange (ETDEWEB)

Koganezawa, K. [Mitsubishi Atomic Power Industries, Inc., Yokohama (Japan); Kushiyama, M. [Mitsubishi Atomic Power Industries, Inc., Yokohama (Japan); Niikura, S. [Mitsubishi Atomic Power Industries, Inc., Yokohama (Japan); Kudough, F. [Mitsubishi Atomic Power Industries, Inc., Yokohama (Japan); Onozuka, M. [Mitsubishi Heavy Industries Ltd., Yokohama (Japan); Koizumi, K. [Japan Atomic Energy Research Inst., Ibaraki (Japan)

1995-12-31

Transient electromagnetic and dynamic structural analyses of a blanket structure in the fusion experimental reactor (FER) under a plasma disruption event and a vertical displacement event (VDE) have been performed to investigate the dynamic structural characteristics and the feasibility of the structure. Coupling effects between eddy currents and dynamic deflections have also been taken into account in these analyses. In this study, the inboard blanket was employed because of our computer memory limitation. A 1/192 segment model of a full torus was analyzed using the analytical code, EDDYCUFF. In the plasma disruption event, the maximum magnetic pressure caused by eddy currents and poloidal fields was 1.2MPa. The maximum stress intensity by this magnetic pressure was 114MPa. In the VDE, the maximum magnetic pressure was 2.4MPa and the maximum stress intensity was 253MPa. This stress was somewhat beyond the allowable stress limit. Therefore, the blanket structure and support design should be reviewed to reduce the stress to a suitable value. In summary, the dynamic structural characteristics and design issues of the blanket structure have been identified. (orig.).

Structure-mediated nanoscopy

DEFF Research Database (Denmark)

Glückstad, Jesper; Bañas, Andrew Rafael; Aabo, Thomas

2013-01-01

of optimal light-sculpting techniques [4] with the use of optimized shapes in micro-robotics structures [5]. Micro-fabrication processes such as two-photon photo-polymerization offer three-dimensional resolutions for creating custom-designed monolithic microstructures that can be equipped with optical...... that are utilized in conventional optical trapping and manipulation. We took this approach to extend the opto-mechanical light-force driven capabilities by including functionalised mechanisms to the fabricated monolithic structures. Aided by collaborators who fabricated test structures with built-in waveguides...

Quantification of the Value of Structural Health Monitoring Information for Fatigue Deteriorating Structural Systems

DEFF Research Database (Denmark)

Thöns, Sebastian; Schneider, Ronald; Faber, Michael Havbro

2015-01-01

This paper addresses the quantification of the value of structural health monitoring (SHM) before its implementation for structural systems on the basis of its Value of Information (VoI). The value of SHM is calculated utilizing the Bayesian pre-posterior decision analysis modelling the structural...... life cycle performance, the integrity management and the structural risks. The relevance and precision of SHM information for the reduction of the structural system risks and the expected cost of the structural integrity management throughout the life cycle constitutes the value of SHM...... and is quantified with this framework. The approach is focused on fatigue deteriorating structural steel systems for which a continuous resistance deterioration formulation is introduced. In a case study, the value of SHM for load monitoring is calculated for a Daniels system subjected to fatigue deterioration...

Structure problems in the analog computation; Problemes de structure dans le calcul analogique

Energy Technology Data Exchange (ETDEWEB)

Braffort, P.L. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1957-07-01

The recent mathematical development showed the importance of elementary structures (algebraic, topological, etc.) in abeyance under the great domains of classical analysis. Such structures in analog computation are put in evidence and possible development of applied mathematics are discussed. It also studied the topological structures of the standard representation of analog schemes such as additional triangles, integrators, phase inverters and functions generators. The analog method gives only the function of the variable: time, as results of its computations. But the course of computation, for systems including reactive circuits, introduces order structures which are called 'chronological'. Finally, it showed that the approximation methods of ordinary numerical and digital computation present the same structure as these analog computation. The structure analysis permits fruitful comparisons between the several domains of applied mathematics and suggests new important domains of application for analog method. (M.P.)

Structure problems in the analog computation; Problemes de structure dans le calcul analogique

Energy Technology Data Exchange (ETDEWEB)

Braffort, P L [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1957-07-01

The recent mathematical development showed the importance of elementary structures (algebraic, topological, etc.) in abeyance under the great domains of classical analysis. Such structures in analog computation are put in evidence and possible development of applied mathematics are discussed. It also studied the topological structures of the standard representation of analog schemes such as additional triangles, integrators, phase inverters and functions generators. The analog method gives only the function of the variable: time, as results of its computations. But the course of computation, for systems including reactive circuits, introduces order structures which are called 'chronological'. Finally, it showed that the approximation methods of ordinary numerical and digital computation present the same structure as these analog computation. The structure analysis permits fruitful comparisons between the several domains of applied mathematics and suggests new important domains of application for analog method. (M.P.)

Structured automated code checking through structural components and systems engineering

NARCIS (Netherlands)

Coenders, J.L.; Rolvink, A.

2014-01-01

This paper presents a proposal to employ the design computing methodology proposed as StructuralComponents (Rolvink et al [6] and van de Weerd et al [7]) as a method to perform a digital verification process to fulfil the requirements related to structural design and engineering as part of a

Nonlinear dynamic analysis of framed structures including soil-structure interaction effects

International Nuclear Information System (INIS)

Mahmood, M.N.; Ahmed, S.Y.

2008-01-01

The role of oil-structure interaction on seismic behavior of reinforced concrete structures is investigated in this paper. A finite element approach has been adopted to model the interaction system that consists of the reinforced concrete plane frame, soil deposit and interface which represents the frictional between foundation of the structure and subsoil. The analysis is based on the elasto-plastic behavior of the frame members (beams and columns) that is defined by the ultimate axial force-bending moment interaction curve, while the cap model is adopted to govern the elasto-plastic behavior of the soil material. Mohr-Coulomb failure law is used to determine the initiation of slippage at the interface, while the separation is assumed to determine the initiation of slippage at the interface, while the separation is assumed to occur when the stresses at the interface becomes tension stresses. New-Mark's Predictor-Corrector algorithm is adopted for nonlinear dynamic analysis. The main aim of present work is to evaluate the sensitivity of structures to different behavior of the soil and interface layer when subjected to an earthquake excitation. Predicted results of the dynamic analysis of the interaction system indicate that the soil-structure interaction problem can have beneficial effects on the structural behavior when different soil models (elastic and elasto-plastic) and interface conditions (perfect bond and permitted slip)are considered. (author)

Identification of similar regions of protein structures using integrated sequence and structure analysis tools

Directory of Open Access Journals (Sweden)

Heiland Randy

2006-03-01

Full Text Available Abstract Background Understanding protein function from its structure is a challenging problem. Sequence based approaches for finding homology have broad use for annotation of both structure and function. 3D structural information of protein domains and their interactions provide a complementary view to structure function relationships to sequence information. We have developed a web site http://www.sblest.org/ and an API of web services that enables users to submit protein structures and identify statistically significant neighbors and the underlying structural environments that make that match using a suite of sequence and structure analysis tools. To do this, we have integrated S-BLEST, PSI-BLAST and HMMer based superfamily predictions to give a unique integrated view to prediction of SCOP superfamilies, EC number, and GO term, as well as identification of the protein structural environments that are associated with that prediction. Additionally, we have extended UCSF Chimera and PyMOL to support our web services, so that users can characterize their own proteins of interest. Results Users are able to submit their own queries or use a structure already in the PDB. Currently the databases that a user can query include the popular structural datasets ASTRAL 40 v1.69, ASTRAL 95 v1.69, CLUSTER50, CLUSTER70 and CLUSTER90 and PDBSELECT25. The results can be downloaded directly from the site and include function prediction, analysis of the most conserved environments and automated annotation of query proteins. These results reflect both the hits found with PSI-BLAST, HMMer and with S-BLEST. We have evaluated how well annotation transfer can be performed on SCOP ID's, Gene Ontology (GO ID's and EC Numbers. The method is very efficient and totally automated, generally taking around fifteen minutes for a 400 residue protein. Conclusion With structural genomics initiatives determining structures with little, if any, functional characterization

Coulomb double helical structure

Science.gov (United States)

Kamimura, Tetsuo; Ishihara, Osamu

2012-01-01

Structures of Coulomb clusters formed by dust particles in a plasma are studied by numerical simulation. Our study reveals the presence of various types of self-organized structures of a cluster confined in a prolate spheroidal electrostatic potential. The stable configurations depend on a prolateness parameter for the confining potential as well as on the number of dust particles in a cluster. One-dimensional string, two-dimensional zigzag structure and three-dimensional double helical structure are found as a result of the transition controlled by the prolateness parameter. The formation of stable double helical structures resulted from the transition associated with the instability of angular perturbations on double strings. Analytical perturbation study supports the findings of numerical simulations.

Review of beetle forewing structures and their biomimetic applications in China: (I) On the structural colors and the vertical and horizontal cross-sectional structures.

Science.gov (United States)

Chen, Jinxiang; Xie, Juan; Wu, Zhishen; Elbashiry, Elsafi Mohamed Adam; Lu, Yun

2015-10-01

This paper discusses the progress made in China in terms of the structural colors, microstructure and mechanical properties of the beetle forewing. 1) The forewing microstructures can be classified into six phases, the first three of which are characterized by sandwich, multilayer and fiber layer structures, respectively. The fracture behaviors resulting from these three phases suggest that different scale microstructures or coupled adjacent scale microstructures can determine the macroscopic mechanical behavior of the forewing. 2) The forewing colors are derived from three features: regulation of the structural parameters of the internal optical structures, i.e., a sculpted multilayer composite two-dimensional nanopillar structure grating system; scattering on the three-dimensional surface of the bowl-shaped structure; and reversible color changes due to changes in the physical microstructure of fluffs. Their formation mechanisms were clarified, and fibers with ecological biomimetic structural colors have been developed. 3) Beetles exhibit a lightweight sectional frame structure with a trabecular core structure. Both of the joints on the left and right are concave-convex butt-joint structures with burrs, which provide an efficient docking mechanism with high intensity. The forewing of dichotoma exhibits a non-equiangular layered structure, which results in anisotropy in its tensile strength. Finally, the authors propose potential new research directions for the next 20 years. Copyright © 2015 Elsevier B.V. All rights reserved.

Structural Optimization with Reliability Constraints

DEFF Research Database (Denmark)

Sørensen, John Dalsgaard; Thoft-Christensen, Palle

1986-01-01

During the last 25 years considerable progress has been made in the fields of structural optimization and structural reliability theory. In classical deterministic structural optimization all variables are assumed to be deterministic. Due to the unpredictability of loads and strengths of actual......]. In this paper we consider only structures which can be modelled as systems of elasto-plastic elements, e.g. frame and truss structures. In section 2 a method to evaluate the reliability of such structural systems is presented. Based on a probabilistic point of view a modern structural optimization problem...... is formulated in section 3. The formulation is a natural extension of the commonly used formulations in determinstic structural optimization. The mathematical form of the optimization problem is briefly discussed. In section 4 two new optimization procedures especially designed for the reliability...

Taking advantage of local structure descriptors to analyze interresidue contacts in protein structures and protein complexes.

Science.gov (United States)

Martin, Juliette; Regad, Leslie; Etchebest, Catherine; Camproux, Anne-Claude

2008-11-15

Interresidue protein contacts in proteins structures and at protein-protein interface are classically described by the amino acid types of interacting residues and the local structural context of the contact, if any, is described using secondary structures. In this study, we present an alternate analysis of interresidue contact using local structures defined by the structural alphabet introduced by Camproux et al. This structural alphabet allows to describe a 3D structure as a sequence of prototype fragments called structural letters, of 27 different types. Each residue can then be assigned to a particular local structure, even in loop regions. The analysis of interresidue contacts within protein structures defined using Voronoï tessellations reveals that pairwise contact specificity is greater in terms of structural letters than amino acids. Using a simple heuristic based on specificity score comparison, we find that 74% of the long-range contacts within protein structures are better described using structural letters than amino acid types. The investigation is extended to a set of protein-protein complexes, showing that the similar global rules apply as for intraprotein contacts, with 64% of the interprotein contacts best described by local structures. We then present an evaluation of pairing functions integrating structural letters to decoy scoring and show that some complexes could benefit from the use of structural letter-based pairing functions.

Fundamentals of structural dynamics

CERN Document Server

Craig, Roy R

2006-01-01

From theory and fundamentals to the latest advances in computational and experimental modal analysis, this is the definitive, updated reference on structural dynamics.This edition updates Professor Craig's classic introduction to structural dynamics, which has been an invaluable resource for practicing engineers and a textbook for undergraduate and graduate courses in vibrations and/or structural dynamics. Along with comprehensive coverage of structural dynamics fundamentals, finite-element-based computational methods, and dynamic testing methods, this Second Edition includes new and e

Earthquake response analysis considering structure-soil-structure interaction

International Nuclear Information System (INIS)

Shiomi, T.; Takahashi, K.; Oguro, E.

1981-01-01

This paper proposes a numerical method of earthquake response analysis considering the structure-soil-structure interaction between two adjacent buildings. In this paper an analytical study is presented in order to show some typical features of coupling effects of two reactor buildings of the BWR-type nuclear power plant. The technical approach is a kind of substructure method, which at first evaluates the compliance properties with the foundation-soil-foundation interaction and then uses the compliance in determining seismic responses of two super-structures during earthquake motions. For this purpose, it is assumed that the soil medium is an elastic half space for modeling and that the rigidity of any type of structures such as piping facilities connecting the adjacent buildings is negligible. The technical approach is mainly based on the following procedures. Supersturcture stiffness is calculated by using the method which has been developed in our laboratory based on the Thin-Wall Beam Theory. Soil stiffness is expressed by a matrix with 12 x 12 elements as a function of frequency, which is calculated using the soil compliance functions proposed in Dr. Tajimi's Theory. These stiffness values may be expressed by complex numbers for modeling the damping mechanism of superstructures. We can solve eigenvalue problems with frequency dependent stiffness and the large-scale matrix using our method which is based on condensing the matrix to the suitable size by Rayleigh-Ritz method. Earthquake responses can be solved in the frequency domain by Fourier Transform. (orig./RW)

Nonlinear Structural Analysis

Indian Academy of Sciences (India)

The Structures Panel of the Aeronautics Research and Development Board of India ... A great variety of topics was covered, including themes such as nonlinear finite ... or shell structures, and three are on the composite form of construction, ...

Nuclear structure

International Nuclear Information System (INIS)

Eastham, D.A.; Joy, T.

1986-01-01

The paper on 'nuclear structure' is the Appendix to the Daresbury (United Kingdom) Annual Report 1985/86, and contains the research work carried out at the Nuclear Structure Facility, Daresbury, within that period. During the year a total of 74 experiments were scheduled covering the main areas of activity including: nuclear collective motion, nuclei far from stability, and nuclear collisions. The Appendix contains brief reports on these experiments and associated theory. (U.K.)

Unemployment - Structural

OpenAIRE

Lindbeck, Assar

1999-01-01

Structural unemployment differs from cyclical unemployment by not disappearing in cyclical booms. In economic theory, structural unemployment is usually analysed in terms of the concept of equilibrium unemployment (the "natural unemployment rate" in Friedman’s terminology). Two elaborate concepts of equilibrium unemployment – the non-accelerating inflation rate of unemployment (the NAIRU) and the unemployment rate that induces firms and workers to accept the same real wage (the PS-WS-model) a...

Fluid-structure interaction analysis of a deck structure during a HCDA

International Nuclear Information System (INIS)

Kulak, R.F.

1979-01-01

Presented is an assessment of the structural integrity of the deck structure of a pool-type LMFBR during a Hypothetical Core Disruptive Accident (HCDA). During this accident the sodium above the core is propelled upward until it impacts against the deck structure. This hydrodynamic loading could produce (1) significant structural damage and (2) sodium leak paths. A finite-element model is used to study the deck dynamics during slug impact. By using the symmetry of the system, a sector model which accounts for the salient features of the system is developed. The main radial I-beam, component support I-beam and bottom annular plate are modeled using triangular plate elements. The concrete fill is modeled using hexahedral continuum elements. Using the above finite-element model the dynamics of the deck during a HCDA are investigated

Uncertainties of Molecular Structural Parameters

International Nuclear Information System (INIS)

Császár, Attila G.

2014-01-01

Full text: The most fundamental property of a molecule is its three-dimensional (3D) structure formed by its constituent atoms (see, e.g., the perfectly regular hexagon associated with benzene). It is generally accepted that knowledge of the detailed structure of a molecule is a prerequisite to determine most of its other properties. What nowadays is a seemingly simple concept, namely that molecules have a structure, was introduced into chemistry in the 19th century. Naturally, the word changed its meaning over the years. Elemental analysis, simple structural formulae, two-dimensional and then 3D structures mark the development of the concept to its modern meaning. When quantum physics and quantum chemistry emerged in the 1920s, the simple concept associating structure with a three-dimensional object seemingly gained a firm support. Nevertheless, what seems self-explanatory today is in fact not so straightforward to justify within quantum mechanics. In quantum chemistry the concept of an equilibrium structure of a molecule is tied to the Born-Oppenheimer approximation but beyond the adiabatic separation of the motions of the nuclei and the electrons the meaning of a structure is still slightly obscured. Putting the conceptual difficulties aside, there are several experimental, empirical, and theoretical techniques to determine structures of molecules. One particular problem, strongly related to the question of uncertainties of “measured” or “computed” structural parameters, is that all the different techniques correspond to different structure definitions and thus yield different structural parameters. Experiments probing the structure of molecules rely on a number of structure definitions, to name just a few: r_0, r_g, r_a, r_s, r_m, etc., and one should also consider the temperature dependence of most of these structural parameters which differ from each other in the way the rovibrational motions of the molecules are treated and how the averaging is

Structural Identification Problem

Directory of Open Access Journals (Sweden)

Suvorov Aleksei

2016-01-01

Full Text Available The identification problem of the existing structures though the Quasi-Newton and its modification, Trust region algorithms is discussed. For the structural problems, which could be represented by means of the mathematical modelling of the finite element code discussed method is extremely useful. The nonlinear minimization problem of the L2 norm for the structures with linear elastic behaviour is solved by using of the Optimization Toolbox of Matlab. The direct and inverse procedures for the composition of the desired function to minimize are illustrated for the spatial 3D truss structure as well as for the problem of plane finite elements. The truss identification problem is solved with 2 and 3 unknown parameters in order to compare the computational efforts and for the graphical purposes. The particular commands of the Matlab codes are present in this paper.

Robustness of Structures

DEFF Research Database (Denmark)

Sørensen, John Dalsgaard

2008-01-01

This paper describes the background of the robustness requirements implemented in the Danish Code of Practice for Safety of Structures and in the Danish National Annex to the Eurocode 0, see (DS-INF 146, 2003), (DS 409, 2006), (EN 1990 DK NA, 2007) and (Sørensen and Christensen, 2006). More...... frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure combined with increased requirements to efficiency in design and execution followed by increased risk of human errors has made the need of requirements to robustness of new structures essential....... According to Danish design rules robustness shall be documented for all structures in high consequence class. The design procedure to document sufficient robustness consists of: 1) Review of loads and possible failure modes / scenarios and determination of acceptable collapse extent; 2) Review...

A Review of Influence of Various Types of Structural Bracing to the Structural Performance of Buildings

Science.gov (United States)

Razak, S. M.; Kong, T. C.; Zainol, N. Z.; Adnan, A.; Azimi, M.

2018-03-01

Excessive lateral drift can contribute significantly towards crack formation, leading to structural damage. The structural damage will in turn reduce the capacity of the structure and weaken it from the intended design capacity. Generally, lateral drift is more pronounced in higher and longer structure, such as high rise buildings and bridges. A typical method employed to control lateral drift is structural bracing, which works by increasing stiffness and stability of structure. This paper reviews the influence of various types of structural bracing to structural performance of buildings. The history of structural bracing is visited and the differences between numerous structural bracing in term of suitability to different types of buildings and loading, mechanisms, technical details, advantages and limitations, and the overall effect on the structural behaviour and performance are dissected. Proper and efficient structural bracing is pertinent for each high rise building as this will lead towards safer, sustainable and more economical buildings, which are cheaper to maintain throughout the life of the buildings in the future.

Structure and Structure-activity Relationship of Functional Organic Molecules

Institute of Scientific and Technical Information of China (English)

2011-01-01

@@ Research theme The group is made up of junior scientists from the State Key Laboratory of Elemento-organic Chemistry, Nankai University.The scientists focus their studis on the structure and structure-activity relationship of functional organic molecules not only because it has been the basis of their research, but also because the functional study of organic compounds is now a major scientific issue for organic chemists around the world.

Programming language structures

CERN Document Server

Organick, Elliott Irving; Plummer, Robert P

1978-01-01

Programming Language Structures deals with the structures of programming languages and introduces the reader to five important programming languages: Algol, Fortran, Lisp, Snobol, and Pascal. The fundamental similarities and differences among these languages are discussed. A unifying framework is constructed that can be used to study the structure of other languages, such as Cobol, PL/I, and APL. Several of the tools and methodologies needed to construct large programs are also considered.Comprised of 10 chapters, this book begins with a summary of the relevant concepts and principles about al

Structural prediction in aphasia

Directory of Open Access Journals (Sweden)

Tessa Warren

2015-05-01

Full Text Available There is considerable evidence that young healthy comprehenders predict the structure of upcoming material, and that their processing is facilitated when they encounter material matching those predictions (e.g., Staub & Clifton, 2006; Yoshida, Dickey & Sturt, 2013. However, less is known about structural prediction in aphasia. There is evidence that lexical prediction may be spared in aphasia (Dickey et al., 2014; Love & Webb, 1977; cf. Mack et al, 2013. However, predictive mechanisms supporting facilitated lexical access may not necessarily support structural facilitation. Given that many people with aphasia (PWA exhibit syntactic deficits (e.g. Goodglass, 1993, PWA with such impairments may not engage in structural prediction. However, recent evidence suggests that some PWA may indeed predict upcoming structure (Hanne, Burchert, De Bleser, & Vashishth, 2015. Hanne et al. tracked the eyes of PWA (n=8 with sentence-comprehension deficits while they listened to reversible subject-verb-object (SVO and object-verb-subject (OVS sentences in German, in a sentence-picture matching task. Hanne et al. manipulated case and number marking to disambiguate the sentences’ structure. Gazes to an OVS or SVO picture during the unfolding of a sentence were assumed to indicate prediction of the structure congruent with that picture. According to this measure, the PWA’s structural prediction was impaired compared to controls, but they did successfully predict upcoming structure when morphosyntactic cues were strong and unambiguous. Hanne et al.’s visual-world evidence is suggestive, but their forced-choice sentence-picture matching task places tight constraints on possible structural predictions. Clearer evidence of structural prediction would come from paradigms where the content of upcoming material is not as constrained. The current study used self-paced reading study to examine structural prediction among PWA in less constrained contexts. PWA (n=17 who

Structure and non-structure of centrosomal proteins.

Science.gov (United States)

Dos Santos, Helena G; Abia, David; Janowski, Robert; Mortuza, Gulnahar; Bertero, Michela G; Boutin, Maïlys; Guarín, Nayibe; Méndez-Giraldez, Raúl; Nuñez, Alfonso; Pedrero, Juan G; Redondo, Pilar; Sanz, María; Speroni, Silvia; Teichert, Florian; Bruix, Marta; Carazo, José M; Gonzalez, Cayetano; Reina, José; Valpuesta, José M; Vernos, Isabelle; Zabala, Juan C; Montoya, Guillermo; Coll, Miquel; Bastolla, Ugo; Serrano, Luis

2013-01-01

Here we perform a large-scale study of the structural properties and the expression of proteins that constitute the human Centrosome. Centrosomal proteins tend to be larger than generic human proteins (control set), since their genes contain in average more exons (20.3 versus 14.6). They are rich in predicted disordered regions, which cover 57% of their length, compared to 39% in the general human proteome. They also contain several regions that are dually predicted to be disordered and coiled-coil at the same time: 55 proteins (15%) contain disordered and coiled-coil fragments that cover more than 20% of their length. Helices prevail over strands in regions homologous to known structures (47% predicted helical residues against 17% predicted as strands), and even more in the whole centrosomal proteome (52% against 7%), while for control human proteins 34.5% of the residues are predicted as helical and 12.8% are predicted as strands. This difference is mainly due to residues predicted as disordered and helical (30% in centrosomal and 9.4% in control proteins), which may correspond to alpha-helix forming molecular recognition features (α-MoRFs). We performed expression assays for 120 full-length centrosomal proteins and 72 domain constructs that we have predicted to be globular. These full-length proteins are often insoluble: Only 39 out of 120 expressed proteins (32%) and 19 out of 72 domains (26%) were soluble. We built or retrieved structural models for 277 out of 361 human proteins whose centrosomal localization has been experimentally verified. We could not find any suitable structural template with more than 20% sequence identity for 84 centrosomal proteins (23%), for which around 74% of the residues are predicted to be disordered or coiled-coils. The three-dimensional models that we built are available at http://ub.cbm.uam.es/centrosome/models/index.php.

Structures of Life: The Role of Molecular Structures in Scientists' Work

NARCIS (Netherlands)

Vyas, Dhaval; Kulyk, Olga Anatoliyivna; van der Vet, P.E.; Nijholt, Antinus; van der Veer, Gerrit C.; Jorge, J

2008-01-01

The visual and multidimensional representations like images and graphical structures related to biology provide great insights into understanding the complexities of different organisms. Especially, life scientists use different representations of molecular structures to answer biological questions

Improving the Dynamic Characteristics of Body-in-White Structure Using Structural Optimization

Directory of Open Access Journals (Sweden)

Aizzat S. Yahaya Rashid

2014-01-01

Full Text Available The dynamic behavior of a body-in-white (BIW structure has significant influence on the noise, vibration, and harshness (NVH and crashworthiness of a car. Therefore, by improving the dynamic characteristics of BIW, problems and failures associated with resonance and fatigue can be prevented. The design objectives attempt to improve the existing torsion and bending modes by using structural optimization subjected to dynamic load without compromising other factors such as mass and stiffness of the structure. The natural frequency of the design was modified by identifying and reinforcing the structure at critical locations. These crucial points are first identified by topology optimization using mass and natural frequencies as the design variables. The individual components obtained from the analysis go through a size optimization step to find their target thickness of the structure. The thickness of affected regions of the components will be modified according to the analysis. The results of both optimization steps suggest several design modifications to achieve the target vibration specifications without compromising the stiffness of the structure. A method of combining both optimization approaches is proposed to improve the design modification process.

Homogeneous Poisson structures

International Nuclear Information System (INIS)

Shafei Deh Abad, A.; Malek, F.

1993-09-01

We provide an algebraic definition for Schouten product and give a decomposition for any homogenenous Poisson structure in any n-dimensional vector space. A large class of n-homogeneous Poisson structures in R k is also characterized. (author). 4 refs

Structure correlation and chemistry

International Nuclear Information System (INIS)

Buergi, H.B.

1998-01-01

The main goal of crystal and molecular structure determination is to provide a starting point for understanding the physical, chemical and biological properties of matter. At present, results from nearly 300000 crystal structure studies are available in computer-readable form. Structure correlation attempts to extract knowledge and understanding from this body of information, which is not available from its parts. This article reviews some typical examples: libraries of prototypal molecular dimensions, mappings of chemical reaction pathways, correlations between structure on one hand and energy, reaction rate, catalytic activity or magnetism on the other. The knowledge gained from structure-correlation studies, together with quantum-chemical and other modeling techniques, provides conceptual and practical tools for designing molecules and materials with tailor-made properties. (orig.)

Site response - a critical problem in soil-structure interaction analyses for embedded structures

International Nuclear Information System (INIS)

Seed, H.B.; Lysmer, J.

1986-01-01

Soil-structure interaction analyses for embedded structures must necessarily be based on a knowledge of the manner in which the soil would behave in the absence of any structure - that is on a knowledge and understanding of the spatial distribution of motions in the ground within the depth of embedment of the structure. The nature of these spatial variations is discussed and illustrated by examples of recorded motions. It is shown that both the amplitude of peak acceleration and the form of the acceleration response spectrum for earthquake motions will necessarily vary with depth and failure to take these variations into account may introduce an unwarranted degree of conservatism into the soil-structure interaction analysis procedure

Language structure is partly determined by social structure.

Directory of Open Access Journals (Sweden)

Gary Lupyan

Full Text Available BACKGROUND: Languages differ greatly both in their syntactic and morphological systems and in the social environments in which they exist. We challenge the view that language grammars are unrelated to social environments in which they are learned and used. METHODOLOGY/PRINCIPAL FINDINGS: We conducted a statistical analysis of >2,000 languages using a combination of demographic sources and the World Atlas of Language Structures--a database of structural language properties. We found strong relationships between linguistic factors related to morphological complexity, and demographic/socio-historical factors such as the number of language users, geographic spread, and degree of language contact. The analyses suggest that languages spoken by large groups have simpler inflectional morphology than languages spoken by smaller groups as measured on a variety of factors such as case systems and complexity of conjugations. Additionally, languages spoken by large groups are much more likely to use lexical strategies in place of inflectional morphology to encode evidentiality, negation, aspect, and possession. Our findings indicate that just as biological organisms are shaped by ecological niches, language structures appear to adapt to the environment (niche in which they are being learned and used. As adults learn a language, features that are difficult for them to acquire, are less likely to be passed on to subsequent learners. Languages used for communication in large groups that include adult learners appear to have been subjected to such selection. Conversely, the morphological complexity common to languages used in small groups increases redundancy which may facilitate language learning by infants. CONCLUSIONS/SIGNIFICANCE: We hypothesize that language structures are subjected to different evolutionary pressures in different social environments. Just as biological organisms are shaped by ecological niches, language structures appear to adapt to the

The structures of binary compounds

CERN Document Server

Hafner, J; Jensen, WB; Majewski, JA; Mathis, K; Villars, P; Vogl, P; de Boer, FR

1990-01-01

- Up-to-date compilation of the experimental data on the structures of binary compounds by Villars and colleagues. - Coloured structure maps which order the compounds into their respective structural domains and present for the first time the local co-ordination polyhedra for the 150 most frequently occurring structure types, pedagogically very helpful and useful in the search for new materials with a required crystal structure. - Crystal co-ordination formulas: a flexible notation for the interpretation of solid-state structures by chemist Bill Jensen. - Recent important advances in unders

Structural Dynamics

International Nuclear Information System (INIS)

Kim, Du Gi

2005-08-01

This book introduces summary of structural dynamics, the reason of learning of structural dynamics, single-degree of freedom system, simple harmonic vibration and application, numerical analysis method, such as time domain and frequency domain and nonlinear system, multi-degree of freedom system random vibration over discrete distribution, continuous distribution and extreme value distribution, circumstance vibration, earth quake vibration, including input earthquake, and earthquake-resistant design and capacity spectrum method, wind oscillation wave vibration, vibration control and maintenance control.

Microcavity structures

International Nuclear Information System (INIS)

Kustom, R.L.; Grudzien, D.; Feinerman, A.D.

1994-01-01

The feasibility of building mm-wave cavities using deep x-ray lithography techniques is being investigated. These cavities could be considered for linac accelerating structures, undulators, free electron lasers, or mm-wave amplifiers. The construction process includes making precision x-ray masks, x-ray exposure of poly-methyl-methacrylate (PMMA), removal of PMMA, and electroplating a metal. Highly precise two-dimensional features can be machined onto wafers by this technique. The challenge is to fabricate the wafers onto three-dimensional rf structures. Rectangular cavity geometry is best suited to this fabrication technique. Status of wafer manufacture, fabrication and alignment techniques using capillaries bonded in precision grooves, 2π/3 120-GHz linac structures, heat extraction analysis, and beam dynamics in a 5-meter-long 50-MeV linac will be discussed. Measurements made on 10X larger scale models that were built with conventional techniques will also be discussed

Structural hierarchy in flow-aligned hexagonally self-organized microphases with parallel polyelectrolytic structures

NARCIS (Netherlands)

Ruotsalainen, T; Torkkeli, M; Serimaa, R; Makela, T; Maki-Ontto, R; Ruokolainen, J; ten Brinke, G; Ikkala, O; Mäkelä, Tapio; Mäki-Ontto, Riikka

2003-01-01

We report a novel structural hierarchy where a flow-aligned hexagonal self-organized structure is combined with a polyelectrolytic self-organization on a smaller length scale and where the two structures are mutually parallel. Polystyrene-block-poly(4-vinylpyridine) (PS-block-P4VP) is selected with

Valency and molecular structure

CERN Document Server

Cartmell, E

1977-01-01

Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction t

Structural Materials: 95. Concrete

International Nuclear Information System (INIS)

Naus, Dan J.

2012-01-01

Nuclear power plant concrete structures and their materials of construction are described, and their operating experience noted. Aging and environmental factors that can affect the durability of the concrete structures are identified. Basic components of a program to manage aging of these structures are identified and described. Application of structural reliability theory to devise uniform risk-based criteria by which existing facilities can be evaluated to achieve a desired performance level when subjected to uncertain demands and to quantify the effects of degradation is outlined. Finally, several areas are identified where additional research is desired.

Extremely deformable structures

CERN Document Server

2015-01-01

Recently, a new research stimulus has derived from the observation that soft structures, such as biological systems, but also rubber and gel, may work in a post critical regime, where elastic elements are subject to extreme deformations, though still exhibiting excellent mechanical performances. This is the realm of ‘extreme mechanics’, to which this book is addressed. The possibility of exploiting highly deformable structures opens new and unexpected technological possibilities. In particular, the challenge is the design of deformable and bi-stable mechanisms which can reach superior mechanical performances and can have a strong impact on several high-tech applications, including stretchable electronics, nanotube serpentines, deployable structures for aerospace engineering, cable deployment in the ocean, but also sensors and flexible actuators and vibration absorbers. Readers are introduced to a variety of interrelated topics involving the mechanics of extremely deformable structures, with emphasis on ...

Cryogenic structural material and design of support structures for the Large Helical Device

International Nuclear Information System (INIS)

Nishimura, Arata; Imagawa, Shinsaku; Tamura, Hitoshi

1997-01-01

This paper describes a short history of material selection for the cryogenic support structures for the Large Helical Device (LHD) which has superconducting coils. Since the support structures are cooled down to 4.4 K together with the coils, SUS 316 was chosen because of its stable austenitic phase, sufficient mechanical properties at cryogenic temperature and good weldability. Also, outlines of the design and fabrication processes of the support structures are summarized. On the design of the support structures, a deformation analysis was carried out to maintain the proper magnetic field during operation. Afterwards, a stress analysis was performed. During machining and assembling, tolerance was noticed to keep coil positions accurate. Special welding grooves and fabrication processes were considered and achieved successfully. Finally, a cryogenic supporting post which sustains the cryogenic structures and superconducting coils is presented. CFRP was used in this specially developed supporting post to reduce the heat conduction from ambient 300 K structures. (author)

New structure for accelerating heavy ions; Une nouvelle structure acceleratrice d'ions lourds

Energy Technology Data Exchange (ETDEWEB)

Pottier, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1969-06-01

A new type of accelerating structure is described which is particular suited to heavy ions (high wavelength, high shunt impedance, small size). Its properties are analyzed and compared to those of other structures (more particularly the lines). It is shown that a mode of operation exists of which the shunt impedance in the station mode has 80 per cent of its value for the progressive mode. Finally results are given obtained with a small experimental apparatus which uses this structure. (author) [French] On decrit un nouveau type de structure acceleratrice, particulierement appropriee aux ions lourds (grande longueur d'onde, forte impedance-shunt, faibles dimensions). Ses proprietes sont analysees et comparees a celles d'autres structures (plus particulierement les lignes). On met en evidence un mode de fonctionnement pour lequel l'impedance shunt en regime stationnaire vaut 80 pour cent de l'impedance shunt en regime progressif. Enfin on decrit les resultats obtenus a l'aide d'une petite machine experimentale mettant en oeuvre cette structure. (auteur)

System identification and structural health monitoring of bridge structures

OpenAIRE

Islami, Kleidi

2013-01-01

This research study addresses two issues for the identification of structural characteristics of civil infrastructure systems. The first one is related to the problem of dynamic system identification, by means of experimental and operational modal analysis, applied to a large variety of bridge structures. Based on time and frequency domain techniques and mainly with output-only acceleration, velocity or strain data, modal parameters have been estimated for suspension bridges, masonry arch bri...

Capital Structure Determinants and Governance Structure Variety in Franchising

OpenAIRE

Jiang, Tao

2009-01-01

textabstractThis thesis investigates two questions: the determinants of capital structure in franchising and its subsequent impact on the franchise financing decisions; and the efficient governance structure choice in franchising. We posit that firms franchise in order to benefit from the reduced franchisees’ operational risks by limiting the debt level, such that the franchisor can bear more debt and gain tax-deduction benefits. Specific hypotheses are based on various theories like resource...

The leucine-rich repeat structure.

Science.gov (United States)

Bella, J; Hindle, K L; McEwan, P A; Lovell, S C

2008-08-01

The leucine-rich repeat is a widespread structural motif of 20-30 amino acids with a characteristic repetitive sequence pattern rich in leucines. Leucine-rich repeat domains are built from tandems of two or more repeats and form curved solenoid structures that are particularly suitable for protein-protein interactions. Thousands of protein sequences containing leucine-rich repeats have been identified by automatic annotation methods. Three-dimensional structures of leucine-rich repeat domains determined to date reveal a degree of structural variability that translates into the considerable functional versatility of this protein superfamily. As the essential structural principles become well established, the leucine-rich repeat architecture is emerging as an attractive framework for structural prediction and protein engineering. This review presents an update of the current understanding of leucine-rich repeat structure at the primary, secondary, tertiary and quaternary levels and discusses specific examples from recently determined three-dimensional structures.

Numerical Modelling of the Dynamic Response of High-Speed Railway Bridges Considering Vehicle-Structure and Structure-Soil-Structure Interaction

DEFF Research Database (Denmark)

Bucinskas, Paulius; Agapii, L.; Sneideris, J.

2015-01-01

is idealized as a multi-degree-of-freedom system, modelled with two layers of spring-dashpot suspension systems. Coupling the vehicle system and railway track is realized through interaction forces between the wheels and the rail, where the irregularities of the track are implemented as a random stationary......The aim of this paper is the dynamic analysis of a multi-support bridge structure exposed to high-speed railway traffic. The proposed computational model has a unified approach for simultaneously accounting for the bridge structure response, soil response and forces induced by the vehicle....... The bridge structure is modelled in three dimensions based on the finite element method using two-noded three-dimensional beam elements. The track structure is composed of three layers: rail, sleepers and deck which are connected through spring-dashpot systems. The vehicle travelling along a bridge...

Development of deterioration models and tests of structural materials for nuclear containment structures(III)

Energy Technology Data Exchange (ETDEWEB)

Oh, Byung Hwan [Seoul National University, Seoul (Korea)

2002-03-01

The nuclear containment structures are very important infrastructures which require much cost for construction and maintenance. If these structures lose their functions and do not ensure their safety, great losses of human lives and properties will result. Therefore, the nuclear containment structures should secure appropriate safety and functions during these service lives. The nuclear concrete structures start to experience deterioration due to severe environmental condition, even though the concrete structures exhibit generally superior durability. It is, therefore, necessary to take appropriate actions at each stage of planning, design and construction to secure safety and functionability. Thorough examination of deterioration mechanism and comprehensive tests have been conducted to explore the durability characteristics of nuclear concrete structures. 88 refs., 70 figs., 12 tabs. (Author)

Influence of seismic isolation systems and soil-structure interaction on the response of structures

Directory of Open Access Journals (Sweden)

Samah Hasrouri

2018-01-01

Full Text Available The reduction of cyclic loading triggering major damage in urban areas is a major challenge in earthquake engineering. The processes of structural control especially control structures for passive isolation systems and earthquake sinks of energy, which consists in superimposing on the structure a device which modifies the rigidity or the damping of the structural system without the demand for an external energy source and without introducing energy for its operation, these devices with taking account the effect of soilstructure interaction are currently regarded as effective solutions to these problem by reducing the level of acceleration imposed on the structure and consequently forces shear and the relative displacements in the superstructure. This reduction of shear forces and displacements will limit the structural damage.

Nonlinear dynamics of structures

CERN Document Server

Oller, Sergio

2014-01-01

This book lays the foundation of knowledge that will allow a better understanding of nonlinear phenomena that occur in structural dynamics.   This work is intended for graduate engineering students who want to expand their knowledge on the dynamic behavior of structures, specifically in the nonlinear field, by presenting the basis of dynamic balance in non‐linear behavior structures due to the material and kinematics mechanical effects.   Particularly, this publication shows the solution of the equation of dynamic equilibrium for structure with nonlinear time‐independent materials (plasticity, damage and frequencies evolution), as well as those time dependent non‐linear behavior materials (viscoelasticity and viscoplasticity). The convergence conditions for the non‐linear dynamic structure solution  are studied, and the theoretical concepts and its programming algorithms are presented.  

Wind Loads on Structures

DEFF Research Database (Denmark)

Dyrbye, Claes; Hansen, Svend Ole

Wind loads have to be taken into account when designing civil engineering structures. The wind load on structures can be systematised by means of the wind load chain: wind climate (global), terrain (wind at low height), aerodynamic response (wind load to pressure), mechanical response (wind...... pressure to structural response) and design criteria. Starting with an introduction of the wind load chain, the book moves on to meteorological considerations, atmospheric boundary layer, static wind load, dynamic wind load and scaling laws used in wind-tunnel tests. The dynamic wind load covers vibrations...... induced by wind turbulence, vortex shedding, flutter and galloping. The book gives a comprehensive treatment of wind effects on structures and it will be useful for consulting engineers designing wind-sensitive structures. It will also be valuable for students of civil engineering as textbook...

Pressure-actuated cellular structures

International Nuclear Information System (INIS)

Pagitz, M; Hol, J M A M; Lamacchia, E

2012-01-01

Shape changing structures will play an important role in future engineering designs since rigid structures are usually only optimal for a small range of service conditions. Hence, a concept for reliable and energy-efficient morphing structures that possess a large strength to self-weight ratio would be widely applicable. We propose a novel concept for morphing structures that is inspired by the nastic movement of plants. The idea is to connect prismatic cells with tailored pentagonal and/or hexagonal cross sections such that the resulting cellular structure morphs into given target shapes for certain cell pressures. An efficient algorithm for computing equilibrium shapes as well as cross-sectional geometries is presented. The potential of this novel concept is demonstrated by several examples that range from a flagellum like propulsion device to a morphing aircraft wing.

Ligands in PSI structures

International Nuclear Information System (INIS)

Kumar, Abhinav; Chiu, Hsiu-Ju; Axelrod, Herbert L.; Morse, Andrew; Elsliger, Marc-André; Wilson, Ian A.; Deacon, Ashley

2010-01-01

A survey of the types and frequency of ligands that are bound to PSI structures is analyzed as well as their utility in functional annotation of previously uncharacterized proteins. Approximately 65% of PSI structures report some type of ligand(s) that is bound in the crystal structure. Here, a description is given of how such ligands are handled and analyzed at the JCSG and a survey of the types, variety and frequency of ligands that are observed in the PSI structures is also compiled and analyzed, including illustrations of how these bound ligands have provided functional clues for annotation of proteins with little or no previous experimental characterization. Furthermore, a web server was developed as a tool to mine and analyze the PSI structures for bound ligands and other identifying features

Structural Health Monitoring for Impact Damage in Composite Structures.

Energy Technology Data Exchange (ETDEWEB)

Roach, Dennis P.; Raymond Bond (Purdue); Doug Adams (Purdue)

2014-08-01

Composite structures are increasing in prevalence throughout the aerospace, wind, defense, and transportation industries, but the many advantages of these materials come with unique challenges, particularly in inspecting and repairing these structures. Because composites of- ten undergo sub-surface damage mechanisms which compromise the structure without a clear visual indication, inspection of these components is critical to safely deploying composite re- placements to traditionally metallic structures. Impact damage to composites presents one of the most signi fi cant challenges because the area which is vulnerable to impact damage is generally large and sometimes very dif fi cult to access. This work seeks to further evolve iden- ti fi cation technology by developing a system which can detect the impact load location and magnitude in real time, while giving an assessment of the con fi dence in that estimate. Fur- thermore, we identify ways by which impact damage could be more effectively identi fi ed by leveraging impact load identi fi cation information to better characterize damage. The impact load identi fi cation algorithm was applied to a commercial scale wind turbine blade, and results show the capability to detect impact magnitude and location using a single accelerometer, re- gardless of sensor location. A technique for better evaluating the uncertainty of the impact estimates was developed by quantifying how well the impact force estimate meets the assump- tions underlying the force estimation technique. This uncertainty quanti fi cation technique was found to reduce the 95% con fi dence interval by more than a factor of two for impact force estimates showing the least uncertainty, and widening the 95% con fi dence interval by a fac- tor of two for the most uncertain force estimates, avoiding the possibility of understating the uncertainty associated with these estimates. Linear vibration based damage detection tech- niques were investigated in the

Mind, brain, structure and function

Energy Technology Data Exchange (ETDEWEB)

Aleksander, I

1982-01-01

The author discusses the type of problem one encounters when trying to formalise the nature of a state structure associated with the brain and the origins of this state structure. The paper first defines in broad terms the nature of the structure function problem, and then goes on to separate out those parts of a structure that lead to the variational and adaptive nature of the state structure. It is argued that the relationship between the structure that leads to adaptation and its embedding in an external environment are crucial areas for further study. 4 references.

Crossing Phenomena in Overhead Line Equipment (OHLE) Structure in 3D Space Considering Soil-Structure Interaction

Science.gov (United States)

Ngamkhanong, Chayut; Kaewunruen, Sakdirat; Baniotopoulos, Charalampos; Papaelias, Mayorkinos

2017-10-01

Nowadays, the electric train becomes one of the efficient railway systems that are lighter, cleaner, quieter, cheaper and faster than a conventional train. Overhead line equipment (OHLE), which supplies electric power to the trains, is designed on the principle of overhead wires placed over the railway track. The OHLE is supported by mast structure which located at the lineside along the track. Normally, mast structure is a steel column or truss structure which supports the overhead wire carrying the power. Due to the running train and severe periodic force, such as an earthquake, in surrounding area may cause damage to the OHLE structure especially mast structure which leads to the failure of the electrical system. The mast structure needs to be discussed in order to resist the random forces. Due to the vibration effect, the natural frequencies of the structure are necessary. This is because when the external applied force occurs within a range of frequency of the structure, resonance effect can be expected which lead to the large oscillations and deflections. The natural frequency of a system is dependent only on the stiffness of the structure and the mass which participates with the structure, including self-weight. The modal analysis is used in order to calculate the mode shapes and natural frequencies of the mast structure during free vibration. A mast structure with varying rotational soil stiffness is used to observe the influence of soil-structure action. It is common to use finite element analysis to perform a modal analysis. This paper presents the fundamental mode shapes, natural frequencies and crossing phenomena of three-dimensional mast structure considering soil-structure interaction. The sensitivity of mode shapes to the variation of soil-structure interaction is discussed. The outcome of this study will improve the understanding of the fundamental dynamic behaviour of the mast structure which supports the OHLE. Moreover, this study will be a

Tapered structure construction

Science.gov (United States)

Smith, Eric D.; Takata, Rosalind K.; Slocum, Alexander H.; Nayfeh, Samir A.

2016-04-05

Feeding stock used to form a tapered structure into a curving device such that each point on the stock undergoes rotational motion about a peak location of the tapered structure; and the stock meets a predecessor portion of stock along one or more adjacent edges.

Decision analysis for deteriorating structures

International Nuclear Information System (INIS)

Val, Dimitri V.; Stewart, Mark G.

2005-01-01

Measures that improve durability of a structure usually increase its initial cost. Thus, in order to make a decision about a cost-effective solution the life-cycle cost of a structure including cost of structural failure needs to be considered. Due to uncertainties associated with structural properties, loads and environmental conditions the cost of structural failure is a random variable. The paper derives probability distributions of the cost of failure of a single structure and a group of identical structures when single or multiple failures are possible during the service life of a structure. The probability distributions are based on cumulative probabilities of failure of a single structure over its service life. It is assumed that failures occur at discrete points in time, the cost of failure set at the time of decision making remains constant for a particular design solution and the discount rate is a deterministic parameter not changing with time. The probability distributions can be employed to evaluate the expected life-cycle cost or the expected utility, which is then used in decision making. An example, which considers the selection of durability specifications for a reinforced concrete structure built on the coast, illustrates the use of the derived probability distributions

Protein NMR Structures Refined with Rosetta Have Higher Accuracy Relative to Corresponding X-ray Crystal Structures

Science.gov (United States)

2014-01-01

We have found that refinement of protein NMR structures using Rosetta with experimental NMR restraints yields more accurate protein NMR structures than those that have been deposited in the PDB using standard refinement protocols. Using 40 pairs of NMR and X-ray crystal structures determined by the Northeast Structural Genomics Consortium, for proteins ranging in size from 5–22 kDa, restrained Rosetta refined structures fit better to the raw experimental data, are in better agreement with their X-ray counterparts, and have better phasing power compared to conventionally determined NMR structures. For 37 proteins for which NMR ensembles were available and which had similar structures in solution and in the crystal, all of the restrained Rosetta refined NMR structures were sufficiently accurate to be used for solving the corresponding X-ray crystal structures by molecular replacement. The protocol for restrained refinement of protein NMR structures was also compared with restrained CS-Rosetta calculations. For proteins smaller than 10 kDa, restrained CS-Rosetta, starting from extended conformations, provides slightly more accurate structures, while for proteins in the size range of 10–25 kDa the less CPU intensive restrained Rosetta refinement protocols provided equally or more accurate structures. The restrained Rosetta protocols described here can improve the accuracy of protein NMR structures and should find broad and general for studies of protein structure and function. PMID:24392845

Selective structural source identification

Science.gov (United States)

Totaro, Nicolas

2018-04-01

In the field of acoustic source reconstruction, the inverse Patch Transfer Function (iPTF) has been recently proposed and has shown satisfactory results whatever the shape of the vibrating surface and whatever the acoustic environment. These two interesting features are due to the virtual acoustic volume concept underlying the iPTF methods. The aim of the present article is to show how this concept of virtual subsystem can be used in structures to reconstruct the applied force distribution. Some virtual boundary conditions can be applied on a part of the structure, called virtual testing structure, to identify the force distribution applied in that zone regardless of the presence of other sources outside the zone under consideration. In the present article, the applicability of the method is only demonstrated on planar structures. However, the final example show how the method can be applied to a complex shape planar structure with point welded stiffeners even in the tested zone. In that case, if the virtual testing structure includes the stiffeners the identified force distribution only exhibits the positions of external applied forces. If the virtual testing structure does not include the stiffeners, the identified force distribution permits to localize the forces due to the coupling between the structure and the stiffeners through the welded points as well as the ones due to the external forces. This is why this approach is considered here as a selective structural source identification method. It is demonstrated that this approach clearly falls in the same framework as the Force Analysis Technique, the Virtual Fields Method or the 2D spatial Fourier transform. Even if this approach has a lot in common with these latters, it has some interesting particularities like its low sensitivity to measurement noise.

STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF ...

African Journals Online (AJOL)

2012-12-31

Dec 31, 2012 ... may be applications at high temperature strength and corrosion ... B2 structure, like that found in cesium-chloride (CsCl) and chemical formula RM, where R denotes a rare - earth element and M denotes a late transition metal ...

The Gd14Ag51 structure type and its relation to some complex amalgam structures

International Nuclear Information System (INIS)

Tambornino, Frank; Sappl, Jonathan; Hoch, Constantin

2015-01-01

Highlights: • The Gd 14 Ag 51 structure type has been revisited on the basis of single crystal diffraction data. • Symmetry analysis from electron density and TEM shows the space group P6/m to be true. • Gd 14 Ag 51 shows good metallic behaviour. • Structure relations to alkali, alkaline-earth and rare-earth metal amalgams can be established. • Complexity values for the RE 14 Ag 51 structure family were calculated. - Abstract: A plethora of binary and ternary intermetallic compounds has been assigned to the Gd 14 Ag 51 structure type, crystallising in the hexagonal system (space group P6/m, a = 1264.30(18) pm, c = 933.58(11) pm for Gd 14 Ag 51 ). Starting in the late 1960s, much work has been invested in the structural elucidation of these crystal structures. However, reliable single crystal data are scarce, and most structure type assignments have been performed merely on the basis of powder data. We have redetermined four representatives of the binary RE 14 Ag 51 structure type (RE = Y, Ce, Gd, Tb) with modern high-precision single crystal X-ray methods. The assignment of the Gd 14 Ag 51 structure type to space group P6/m was additionally verified by careful analysis of high resolution transmission electron micrographs. We emphasise the close relation of the Gd 14 Ag 51 structure type to the structures of some recently described amalgams of similar composition focussing on disorder phenomena and structural complexity. Furthermore, we provide detailed information on synthesis as well as electrical and magnetic properties for Gd 14 Ag 51 , the parent compound of this structure family

40_ _230 - 233__Hassan _Structural

African Journals Online (AJOL)

User

Kimura, 2005). Pure quartz (SiO2) has three common polymorphs: cristobolite, tridymite (high-temperature), and quartz. (low-temperature). The silica structure is the basic structure for glasses and many ceramics. The structure of a material may be divided into four levels: atomic structure, atomic arrangement, microstructure,.

Impact of soil-structure interaction on the probabilistic frequency variation of concrete structures

International Nuclear Information System (INIS)

Hadjian, A.H.; Hamilton, C.W.

1975-01-01

Earthquake response of equipment in nuclear power plants is characterized by floor response spectra. Since these spectra peak at the natural frequencies of the structure, it is important, both from safety and cost standpoints, to determine the degree of the expected variability of the calculated structural frequencies. A previous work is extended on the variability of the natural frequencies of structures due to the variations of concrete properties and a rigorous approach is presented to evaluate frequency variations based on the probability distributions of both the structural and soil parameters and jointly determine the distributions of the natural frequencies. It is assumed that the soil-structure interaction coefficients are normally distributed. With the proper choice of coordinates, the simultaneous random variations of both the structural properties and the interaction coefficients can be incorporated in the eigenvalue problem. The key methodology problem is to obtain the probability distribution of eigenvalues of matrices with random variable elements. Since no analytic relation exists between the eigenvalues and the elements, a numerical procedure had to be designed. It was found that the desired accuracy can be best achieved by splitting the joint variation into two parts: the marginal distribution of soil variations and the conditional distribution of structural variations at specific soil fractiles. Then after calculating the actual eigenvalues at judiciously selected paired values of soil and structure parameters, this information is recombined to obtain the desired cumulative distribution of natural frequencies

Intermetallics structures, properties, and statistics

CERN Document Server

Steurer, Walter

2016-01-01

The focus of this book is clearly on the statistics, topology, and geometry of crystal structures and crystal structure types. This allows one to uncover important structural relationships and to illustrate the relative simplicity of most of the general structural building principles. It also allows one to show that a large variety of actual structures can be related to a rather small number of aristotypes. It is important that this book is readable and beneficial in the one way or another for everyone interested in intermetallic phases, from graduate students to experts in solid-state chemistry/physics/materials science. For that purpose it avoids using an enigmatic abstract terminology for the classification of structures. The focus on the statistical analysis of structures and structure types should be seen as an attempt to draw the background of the big picture of intermetallics, and to point to the white spots in it, which could be worthwhile exploring. This book was not planned as a textbook; rather, it...

Structural evaluation report of piping and support structure for design-changed hot-water layer system

International Nuclear Information System (INIS)

Ryu, Jeong Soo

1998-05-01

After hot-water layer system had been installed, the verification tests to reduce the radiation level at the top of reactor pool were performed many times. The major goal of this report is to assess the structural integrity on the piping and the support structures of design-changed hot-water layer system. The piping stress analysis was performed by using ADLPIPE program for the pump suction line and the pump discharge line subjected to dead weight, pressure, thermal expansion and seismic loadings. The stress analysis of the support structure was carried out using the reaction forces obtained from the piping stress analysis. The results of structural evaluation for the pipings and the support structures showed that the structural acceptance criteria were satisfied, in compliance with ASME, subsection ND for the piping and subsection NF for the support structures. Therefore based on the results of the analysis and the design, the structural integrity on the piping and the support structures of design-changed hot-water system was proved. (author). 9 refs., 9 tabs., 14 figs

Sustainable economic structures

NARCIS (Netherlands)

Dellink, R.B.; Bennis, M.; Verbruggen, H.

1999-01-01

The paper introduces four scenarios for sustainable economic structures in the Netherlands for 2030. The aim of this paper is to provide possible answers to what a sustainable future might look like in terms of alternative economic structures. To this end, an empirical economy-ecology model is

RHYTHM STRUCTURE IN NEWS READING

Directory of Open Access Journals (Sweden)

Lluís Mas Manchón

2013-06-01

Full Text Available Rhythm is central to news reading in radio and television programs. This paper proposes a three level structure for rhythm in news discourse. It gives a comprehensive definition of rhythm and types of rhythm. Firstly, the Base Rhythm Structure consists of semantic and pragmatic rhythmic accents, coincident with very specific words. Secondly, these accents are grouped together according to type, frequency and order, thereby configuring three types of “rhythmic units” (the Internal Rhythm Structure: starting, main and end units. A last structure level presents four discursive factors that are very important in integrating the overall time structure of news announcing (the Melodic Rhythm Structure. This integral structure for news announcing rhythm should be further tested in acoustic-experimental studies under the criterion of information transmission efficacy.

Fatgraph models of RNA structure

Directory of Open Access Journals (Sweden)

Huang Fenix

2017-01-01

Full Text Available In this review paper we discuss fatgraphs as a conceptual framework for RNA structures. We discuss various notions of coarse-grained RNA structures and relate them to fatgraphs.We motivate and discuss the main intuition behind the fatgraph model and showcase its applicability to canonical as well as noncanonical base pairs. Recent discoveries regarding novel recursions of pseudoknotted (pk configurations as well as their translation into context-free grammars for pk-structures are discussed. This is shown to allow for extending the concept of partition functions of sequences w.r.t. a fixed structure having non-crossing arcs to pk-structures. We discuss minimum free energy folding of pk-structures and combine these above results outlining how to obtain an inverse folding algorithm for PK structures.

Artificially structured materials

International Nuclear Information System (INIS)

Cho, A.Y.

1988-01-01

Recent developments in crystal growth methods such as molecular beam epitaxy (MBE) and metal-organic chemical vapor deposition (MOCVD) allow us to artifically structure new materials on an atomic scale. These structures may have electrical or optical properties that cannot be obtained in bulk crystals. There has been a dramatic increase in the study of layered structures during the past decade which has led to the discovery of many unexpected physical phenomena and opened a completely new branch of device physics. Since the advanced crystal growth techniques can tailor the compositions and doping profiles of the material to atomic scales, it pushes the frontier of devices to the ultimate imagination of device physicists and engineers. It is likely that for the next century the new generation of devices will rely heavily on artifically structured materials. This article will be limited to a discussion of recent developments in the area of semiconductor thin epitaxial films which may have technological impact. 21 refs., 12 figs

Extracellular matrix structure.

Science.gov (United States)

Theocharis, Achilleas D; Skandalis, Spyros S; Gialeli, Chrysostomi; Karamanos, Nikos K

2016-02-01

Extracellular matrix (ECM) is a non-cellular three-dimensional macromolecular network composed of collagens, proteoglycans/glycosaminoglycans, elastin, fibronectin, laminins, and several other glycoproteins. Matrix components bind each other as well as cell adhesion receptors forming a complex network into which cells reside in all tissues and organs. Cell surface receptors transduce signals into cells from ECM, which regulate diverse cellular functions, such as survival, growth, migration, and differentiation, and are vital for maintaining normal homeostasis. ECM is a highly dynamic structural network that continuously undergoes remodeling mediated by several matrix-degrading enzymes during normal and pathological conditions. Deregulation of ECM composition and structure is associated with the development and progression of several pathologic conditions. This article emphasizes in the complex ECM structure as to provide a better understanding of its dynamic structural and functional multipotency. Where relevant, the implication of the various families of ECM macromolecules in health and disease is also presented. Copyright © 2015 Elsevier B.V. All rights reserved.

GSN - The Goal Structuring Notation A Structured Approach to Presenting Arguments

CERN Document Server

Spriggs, John

2012-01-01

Goal Structuring Notation (GSN)  is becoming increasing popular; practitioners use it in the railway, air traffic management and nuclear industries, amongst others.  Originally developed to present safety assurance arguments, GSN need not be restricted to safety assurances only; in principle, you can use it to present (and test) any argument.  Anyone wishing to support, or refute, a claim can use GSN. Written by an experienced practitioner, The Goal Structuring Notation is both for those who wish to prepare and present compelling arguments using the notation, and for those who wish to review such arguments critically and effectively. To emphasise the versatility of this approach The Goal Structuring Notation presents examples and questions based on diverse subject areas including Business Management, Drama, Engineering, Politics and Astrobiology. Simple examples introduce each symbol of the notation before introducing more complex structures which illustrate how the symbols work together in practical scena...

Structural dynamics

CERN Document Server

Strømmen, Einar N

2014-01-01

This book introduces to the theory of structural dynamics, with focus on civil engineering structures that may be described by line-like beam or beam-column type of systems, or by a system of rectangular plates. Throughout this book the mathematical presentation contains a classical analytical description as well as a description in a discrete finite element format, covering the mathematical development from basic assumptions to the final equations ready for practical dynamic response predictions. Solutions are presented in time domain as well as in frequency domain. Structural Dynamics starts off at a basic level and step by step brings the reader up to a level where the necessary safety considerations to wind or horizontal ground motion induced dynamic design problems can be performed. The special theory of the tuned mass damper has been given a comprehensive treatment, as this is a theory not fully covered elsewhere. For the same reason a chapter on the problem of moving loads on beams has been included.

Structural damage

International Nuclear Information System (INIS)

Gray, R.E.; Bruhn, R.W.

1992-01-01

Virtually all structures show some signs of distress due to deterioration of the building components, to changed loads, or to changed support conditions. Changed support conditions result from ground movements. In mining regions many cases of structural distress are attributed to mining without considering alternative causes. This is particularly true of coal mining since it occurs under extensive areas. Coal mining is estimated to have already undermined more than eight million acres and may eventually undermine 40 million acres in the United States. Other nonmetal and metal underground mines impact much smaller areas. Although it is sometimes difficult, even with careful study, to identify the actual cause of damage, persons responsible for underground coal mining should at least be aware of possible causes of building stress other than mine subsidence. This paper presents information on distress to structures and briefly reviews a number of causes of ground movements other than subsidence: Mass movements, dissolution, erosion, frost action, shrinking and swelling, yield into excavations and compressibility

The influence of construction measurement and structure storey on seismic performance of masonry structure

Science.gov (United States)

Sun, Baitao; Zhao, Hexian; Yan, Peilei

2017-08-01

The damage of masonry structures in earthquakes is generally more severe than other structures. Through the analysis of two typical earthquake damage buildings in the Wenchuan earthquake in Xuankou middle school, we found that the number of storeys and the construction measures had great influence on the seismic performance of masonry structures. This paper takes a teachers’ dormitory in Xuankou middle school as an example, selected the structure arrangement and storey number as two independent variables to design working conditions. Finally we researched on the seismic performance difference of masonry structure under two variables by finite element analysis method.

Basic concept on the responses of structural members and structures under impact or impulsive loadings

International Nuclear Information System (INIS)

Takeda, J.I.; Tachikawa, H.; Fujimoto, K.

1982-01-01

The responses of structural members and structures subjected to impact or impulsive loadings are generated by the interaction between acting bodies and structures, and the interaction is affected by many factors, e.g. the relations of masses, sizes, rigidities, etc. between acting bodies and structures and especially by relative velocity. The development of the responses of structural members and structures are controlled by the constitutive equations and failure criteria of constituent materials, the relationships of cowork system between the constituent materials and existing stress waves. Furthermore, the first two are influenced by rate effects and they all widely change by the speeds of impact and impulsive loadings. This paper deals with the physical meaning of the responses of structures under impact and impulsive loadings. (orig.) [de

9th Structural Engineering Convention 2014

CERN Document Server

2015-01-01

The book presents research papers presented by academicians, researchers, and practicing structural engineers from India and abroad in the recently held Structural Engineering Convention (SEC) 2014 at Indian Institute of Technology Delhi during 22 – 24 December 2014. The book is divided into three volumes and encompasses multidisciplinary areas within structural engineering, such as earthquake engineering and structural dynamics, structural mechanics, finite element methods, structural vibration control, advanced cementitious and composite materials, bridge engineering, and soil-structure interaction. Advances in Structural Engineering is a useful reference material for structural engineering fraternity including undergraduate and postgraduate students, academicians, researchers and practicing engineers.

Homometrism in close-packed structures

International Nuclear Information System (INIS)

Mardix, S.

1990-01-01

Homometric structures are non-congruent structures having identical X-ray intensity distributions. It has so far been assumed that such structures, while theoretically interesting, would not be realized in practice. Homometrism in close-packed structures is shown to be a realistic possibility. Some general rules applicable to homometric pairs are presented; it is shown that an infinite number of them can be derived from one-dimensional homometric pairs. An exhaustive search of close-packed structures with periods of up to 26 reveals that the smallest period of a homometric pair is 15 and that their number increases rapidly with the period. Homometrism in polytypic structures is further discussed. (orig.)

Structural Pain Compensating Flight Control

Science.gov (United States)

Miller, Chris J.

2014-01-01

The problem of control command and maneuver induced structural loads is an important aspect of any control system design. Designers must design the aircraft structure and the control architecture to achieve desired piloted control responses while limiting the imparted structural loads. The classical approach is to build the structure with high margins, restrict control surface commands to known good combinations, and train pilots to follow procedural maneuvering limitations. With recent advances in structural sensing and the continued desire to improve safety and vehicle fuel efficiency, it is both possible and desirable to develop control architectures that enable lighter vehicle weights while maintaining and improving protection against structural damage.

Structure of Warm Nuclei

International Nuclear Information System (INIS)

Aaberg, S.; Uhrenholt, H.

2009-01-01

We study the structure of nuclei in the energy region between the ground state and the neutron separation energy, here called warm nuclei. The onset of chaos in the nucleus as excitation energy is increased is briefly reviewed. Chaos implies fluctuations of energies and wave functions qualitatively the same for all chaotic nuclei. On the other hand, large structure effects are seen, e.g. in the level-density function at same excitation energies. A microscopic model for the level density is reviewed and we discuss effects on structure of the total level-density function, parity enhancement, and the spin distribution function. Comparisons to data are performed at the neutron separation energy for all observed nuclei, and structure of the level-density function for a few measured cases. The role of structure effects in the level-density function for fission dynamics is exemplified.

Structure - Riverine Flow Structure (Dike/Wingdam)

Data.gov (United States)

Army Corps of Engineers, Department of the Army, Department of Defense — A natural or man-made flow (or sediment) control structure in a water course or water body such as a dike or weir. This feature should not be used to model a levee....

Urban structures and substructures

Directory of Open Access Journals (Sweden)

Mierzejewska Lidia

2017-06-01

Full Text Available In urban geography, a traditional but always important research problem has been the spatial-functional structure of towns and changes that occur in this field. Two approaches can be distinguished here: the sociological and the geographical. The former follows in the steps of the so-called Chicago school, i.e. Park, Burgess and Hoyt, and the other of Ullman and Harris. It seems, however, that those two approaches do not exhaust the range of spatial-structural studies which may be conducted in modern towns since there are areas within them endowed with specific properties that can be called their substructures. This paper will present the general characteristics of such substructures and identify factors responsible for their appearance and development. It will also propose an empirical research pattern. The term ‘substructures’ is taken to denote relatively autonomous, highly uniform wholes standing out in the spatial-functional structure of a town, distinguished on the basis of spatial relations generated by people. While structural elements of towns in the approach of the Chicago school or that of Harris and Ullman can be identified with structural regions, urban substructures show a similarity to functional regions in their organisation, structure and operation. Thus, towns with identified substructures have a polycentric spatial- functional structure, favourable in terms of both the level of service of their inhabitants and their sustainable development.

Structural design by CAD system

International Nuclear Information System (INIS)

Kim, Jhin Wung; Shim, Jae Ku; Kim, Sun Hoon; Kim, Dae Hong; Lee, Kyung Jin; Choi, Kyu Sup; Choi, In Kil; Lee, Dong Yong

1988-12-01

CAD systems are now widely used for the design of many engineering problems involving static, dynamic and thermal stress analyses of structures. In order to apply CAD systems to the structural analysis and design, the function of hardwares and softwares necessary for the CAD systems must be understood. The purpose of this study is to introduce the basic elements that are indispensible in the application of CAD systems to the analysis and design of structures and to give a thorough understanding of CAD systems to design engineers, so as to participate in the further technological developments of CAD systems. Due to the complexity and variety of the shape and size of the nowa-days structures, the need of new design technologies is growing for more efficient, accurate and economical design of structures. The application of CAD systems to structural engineering fields enables to improve structural engineering analysis and design technologies and also to obtain the standardization of the design process. An active introduction of rapidly developing CAD technologies will contribute to analyzing and designing structures more efficiently and reliably. Based on this report of the current status of the application of CAD systems to the structural analysis and design, the next goal is to develop the expert system which enables to perform the design of structures by CAD systems from the preliminary conceptual design to the final detail drawings automatically. (Author)

Molecular Structure of Nucleic Acids

Indian Academy of Sciences (India)

Molecular Structure of Nucleic Acids. A Structure for Deoxyribose Nucleic Acid. J. D. Watson and F. H. C. Crick. Medical Research Council Unit for the Study of the Molecular Structure of Biological. Systems, Cavendish Laboratory, Cambridge. April 2. We wish to suggest a structure for the salt of deoxyribose nucleic acid ...

Modern frame structure buildings

Directory of Open Access Journals (Sweden)

В. М. Першаков

2013-07-01

Full Text Available The article deals with the design, construction and implementation of reinforced concrete frame structures with span 18, 21 m for agricultural production buildings, hall-premises of public buildings and buildings of agricultural aviation. Structures are prefabricated frame buildings and have such advantages as large space inside the structure and lower cost compared with other facilities with same purpose

Neutrality in bipolar structures

DEFF Research Database (Denmark)

Montero, Javier; Rodríguez, J. Tinguaro; Franco, Camilo

2014-01-01

In this paper, we want to stress that bipolar knowledge representation naturally allows a family of middle states which define as a consequence different kinds of bipolar structures. These bipolar structures are deeply related to the three types of bipolarity introduced by Dubois and Prade, but our...... approach offers a systematic explanation of how such bipolar structures appear and can be identified....

Assessment of soil/structure interaction analysis procedures for nuclear power plant structures

International Nuclear Information System (INIS)

Young, G.A.; Wei, B.C.

1977-01-01

The paper presents an assessment of two state-of-the-art soil/structure interaction analysis procedures that are frequently used to provide seismic analyses of nuclear power plant structures. The advantages of large three-dimensional, elastic, discrete mass models and two-dimensional finite element models are compared. The discrete mass models can provide three-dimensional response capability with economical computer costs but only fair soil/structure interaction representation. The two-dimensional finite element models provide good soil/structure interaction representation, but cannot provide out-of-plane response. Three-dimensional finite element models would provide the most informative and complete analyses. For this model, computer costs would be much greater, but modeling costs would be approximately the same as those required for three-dimensional discrete mass models

Efficient reanalysis of structures by a direct modification method. [local stiffness modifications of large structures

Science.gov (United States)

Raibstein, A. I.; Kalev, I.; Pipano, A.

1976-01-01

A procedure for the local stiffness modifications of large structures is described. It enables structural modifications without an a priori definition of the changes in the original structure and without loss of efficiency due to multiple loading conditions. The solution procedure, implemented in NASTRAN, involved the decomposed stiffness matrix and the displacement vectors of the original structure. It solves the modified structure exactly, irrespective of the magnitude of the stiffness changes. In order to investigate the efficiency of the present procedure and to test its applicability within a design environment, several real and large structures were solved. The results of the efficiency studies indicate that the break-even point of the procedure varies between 8% and 60% stiffness modifications, depending upon the structure's characteristics and the options employed.

Structural Reliability Methods

DEFF Research Database (Denmark)

Ditlevsen, Ove Dalager; Madsen, H. O.

The structural reliability methods quantitatively treat the uncertainty of predicting the behaviour and properties of a structure given the uncertain properties of its geometry, materials, and the actions it is supposed to withstand. This book addresses the probabilistic methods for evaluation...... of structural reliability, including the theoretical basis for these methods. Partial safety factor codes under current practice are briefly introduced and discussed. A probabilistic code format for obtaining a formal reliability evaluation system that catches the most essential features of the nature...... of the uncertainties and their interplay is the developed, step-by-step. The concepts presented are illustrated by numerous examples throughout the text....

Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

Science.gov (United States)

Kadioglu, Yelda; Kilic, Sevket Berkay; Demirci, Salih; Aktürk, O. Üzengi; Aktürk, Ethem; Ciraci, Salim

2017-12-01

This paper reveals how the electronic structure, magnetic structure, and topological phase of two-dimensional (2D), single-layer structures of bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure of bismuth, named h-bismuthene, exhibits nontrivial band topology. We then investigated interactions between single foreign adatoms and bismuthene structures, which comprise stability, bonding, electronic structure, and magnetic structures. Localized states in diverse locations of the band gap and resonant states in band continua of bismuthene are induced upon the adsorption of different adatoms, which modify electronic and magnetic properties. Specific adatoms result in reconstruction around the adsorption site. Single vacancies and divacancies can form readily in bismuthene structures and remain stable at high temperatures. Through rebondings, Stone-Whales-type defects are constructed by divacancies, which transform into a large hole at high temperature. Like adsorbed adatoms, vacancies induce also localized gap states, which can be eliminated through rebondings in divacancies. We also showed that not only the optical and magnetic properties, but also the topological features of pristine h-bismuthene can be modified by point defects. The modification of the topological features depends on the energies of localized states and also on the strength of coupling between point defects.

The Use of Structural-Acoustic Techniques to Assess Potential Structural Damage From Sonic Booms

Science.gov (United States)

Garrelick, Joel; Martini, Kyle

1996-01-01

The potential impact of supersonic operations includes structural damage from the sonic boom overpressure. This paper describes a study of how structural-acoustic modeling and testing techniques may be used to assess the potential for such damage in the absence of actual flyovers. Procedures are described whereby transfer functions relating structural response to sonic boom signature may be obtained with a stationary acoustic source and appropriate data processing. Further, by invoking structural-acoustic reciprocity, these transfer functions may also be acquired by measuring the radiated sound from the structure under a mechanical drive. The approach is based on the fundamental assumption of linearity, both with regard to the (acoustic) propagation of the boom in the vicinity of the structure and to the structure's response. Practical issues revolve around acoustic far field and source directivity requirements. The technique was implemented on a specially fabricated test structure at Edwards AFB, CA with the support of Wyle Laboratories, Inc. Blank shots from a cannon served as our acoustic source and taps from an instrumented hammer generated the mechanical drive. Simulated response functions were constructed. Results of comparisons with corresponding measurements recorded during dedicated supersonic flyovers with F-15 aircraft are presented for a number of sensor placements.

Engineering characterization of ground motion. Task II: Soil structure interaction effects on structural response

Energy Technology Data Exchange (ETDEWEB)

Luco, J E; Wong, H L [Structural and Earthquake Engineering Consultants, Inc., Sierra Madre, CA (United States); Chang, C -Y; Power, M S; Idriss, I M [Woodward-Clyde Consultants, Walnut Creek, CA (United States)

1986-08-01

This report presents the results of part of a two-task study on the engineering characterization of earthquake ground motion for nuclear power plant design. The overall objective of this research program sponsored by the U.S. Nuclear Regulatory Commission (USNRC) is to develop recommendations for methods for selecting design response spectra or acceleration time histories to be used to characterize motion at the foundation level of nuclear power plants. Task I of the study, which is presented in Vol. 1 of NUREG/CR-3805, developed a basis for selecting design response spectra taking into account the characteristics of free-field ground motion found to be significant in causing structural damage. Task II incorporates additional considerations of effects of spatial variations of ground motions and soil-structure interaction on foundation motions and structural response. The results of Task II are presented in Vols. 2 through of NUREG/CR-3805 as follows: Vol. 2 effects of ground motion characteristics on structural response considering localized structural nonlinearities and soil-structure interaction effects; Vol. 3 observational data on spatial variations of earthquake ground motions; Vol. 4 soil-structure interaction effects on structural response; and Vol. 5, summary based on Tasks I and II studies. This report presents the results of the Vol. 4 studies.

Resistance to fracture of carbon weldable structural steel with ferrite-pearlite and widmanstaetten structure

International Nuclear Information System (INIS)

Gulyaev, A.P.; Guzovskaya, M.A.

1977-01-01

Consideration is given to mechanical properties of St3 steel with varying ferritic-peartilic and widmanstaetten structures typical of a weld seam and adjacent zones. It has been found that mechanical properties determined at static tension are sensitive to structure variation in the limits under study. A considerable difference has been detected during impact tests CT 50 , asub(p)). The highest resistance to breakage is observed for the steel with a fine-grain ferritic-pearlitic structure (T 50 =-10 deg C, asub(p)=4.3 kgxm/cm 2 ). The enlargement of such a structure enhances transition temperature (T 50 =+20 deg C) and reduces resistance to crack development (asub(p)2.4 kgxm/cm 2 ). The appearance of widmanstaetten zones in the fine-grain structure leads also to a higher T 50 , up to +10 deg C, and at a completely widmanstaetten structure T 50 =+25 deg C. An especially unfavorable effect on the resistance of steel to breakage is produced by structure nonuniformity, i.e. accumulation of loop-like pearlitic and ferritic zones

Photonic Crystal Structures with Tunable Structure Color as Colorimetric Sensors

Science.gov (United States)

Wang, Hui; Zhang, Ke-Qin

2013-01-01

Colorimetric sensing, which transduces environmental changes into visible color changes, provides a simple yet powerful detection mechanism that is well-suited to the development of low-cost and low-power sensors. A new approach in colorimetric sensing exploits the structural color of photonic crystals (PCs) to create environmentally-influenced color-changeable materials. PCs are composed of periodic dielectrics or metallo-dielectric nanostructures that affect the propagation of electromagnetic waves (EM) by defining the allowed and forbidden photonic bands. Simultaneously, an amazing variety of naturally occurring biological systems exhibit iridescent color due to the presence of PC structures throughout multi-dimensional space. In particular, some kinds of the structural colors in living organisms can be reversibly changed in reaction to external stimuli. Based on the lessons learned from natural photonic structures, some specific examples of PCs-based colorimetric sensors are presented in detail to demonstrate their unprecedented potential in practical applications, such as the detections of temperature, pH, ionic species, solvents, vapor, humidity, pressure and biomolecules. The combination of the nanofabrication technique, useful design methodologies inspired by biological systems and colorimetric sensing will lead to substantial developments in low-cost, miniaturized and widely deployable optical sensors. PMID:23539027

Photonic Crystal Structures with Tunable Structure Color as Colorimetric Sensors

Directory of Open Access Journals (Sweden)

Ke-Qin Zhang

2013-03-01

Full Text Available Colorimetric sensing, which transduces environmental changes into visible color changes, provides a simple yet powerful detection mechanism that is well-suited to the development of low-cost and low-power sensors. A new approach in colorimetric sensing exploits the structural color of photonic crystals (PCs to create environmentally-influenced color-changeable materials. PCs are composed of periodic dielectrics or metallo-dielectric nanostructures that affect the propagation of electromagnetic waves (EM by defining the allowed and forbidden photonic bands. Simultaneously, an amazing variety of naturally occurring biological systems exhibit iridescent color due to the presence of PC structures throughout multi-dimensional space. In particular, some kinds of the structural colors in living organisms can be reversibly changed in reaction to external stimuli. Based on the lessons learned from natural photonic structures, some specific examples of PCs-based colorimetric sensors are presented in detail to demonstrate their unprecedented potential in practical applications, such as the detections of temperature, pH, ionic species, solvents, vapor, humidity, pressure and biomolecules. The combination of the nanofabrication technique, useful design methodologies inspired by biological systems and colorimetric sensing will lead to substantial developments in low-cost, miniaturized and widely deployable optical sensors.

Neutron structure analyses and structural disorders of poly(p-phenylenebenzobisoxazole) and poly(p-phenylenebenzobisthiazole)

International Nuclear Information System (INIS)

Takahashi, Yasuhiro

2001-01-01

Poly(p-phenylenebenzobisoxazole)(PBO) and poly(p-phenylenebenzobisthiazole)(PBZT) are disordered with respect to the molecular heights. The molecular heights of PBO are disordered by 1/2 along the molecular axis, while the molecular heights of PBZT are disordered by 1/2 on the ac-plane and by every 1/5 on the bc-plane. Neutron structure analyses of both polymers were carried out for the c-projected structure in the temperature range 17 - 295K. The molecular structures of both polymers deviate from the planar structure. The crystal structures are less dependent on the temperature than the flexible polymers, polyethylene and poly(vinyl alcohol). (author)

Physics of structural colors

International Nuclear Information System (INIS)

Kinoshita, S; Yoshioka, S; Miyazaki, J

2008-01-01

In recent years, structural colors have attracted great attention in a wide variety of research fields. This is because they are originated from complex interaction between light and sophisticated nanostructures generated in the natural world. In addition, their inherent regular structures are one of the most conspicuous examples of non-equilibrium order formation. Structural colors are deeply connected with recent rapidly growing fields of photonics and have been extensively studied to clarify their peculiar optical phenomena. Their mechanisms are, in principle, of a purely physical origin, which differs considerably from the ordinary coloration mechanisms such as in pigments, dyes and metals, where the colors are produced by virtue of the energy consumption of light. It is generally recognized that structural colors are mainly based on several elementary optical processes including thin-layer interference, diffraction grating, light scattering, photonic crystals and so on. However, in nature, these processes are somehow mixed together to produce complex optical phenomena. In many cases, they are combined with the irregularity of the structure to produce the diffusive nature of the reflected light, while in some cases they are accompanied by large-scale structures to generate the macroscopic effect on the coloration. Further, it is well known that structural colors cooperate with pigmentary colors to enhance or to reduce the brilliancy and to produce special effects. Thus, structure-based optical phenomena in nature appear to be quite multi-functional, the variety of which is far beyond our understanding. In this article, we overview these phenomena appearing particularly in the diversity of the animal world, to shed light on this rapidly developing research field

SSI and structural benchmarks

International Nuclear Information System (INIS)

Philippacopoulos, A.J.; Miller, C.A.; Costantino, C.J.; Graves, H.

1987-01-01

This paper presents the latest results of the ongoing program entitled, Standard Problems for Structural Computer Codes, currently being worked on at BNL for the USNRC, Office of Nuclear Regulatory Research. During FY 1986, efforts were focussed on three tasks, namely, (1) an investigation of ground water effects on the response of Category I structures, (2) the Soil-Structure Interaction Workshop and (3) studies on structural benchmarks associated with Category I structures. The objective of the studies on ground water effects is to verify the applicability and the limitations of the SSI methods currently used by the industry in performing seismic evaluations of nuclear plants which are located at sites with high water tables. In a previous study by BNL (NUREG/CR-4588), it has been concluded that the pore water can influence significantly the soil-structure interaction process. This result, however, is based on the assumption of fully saturated soil profiles. Consequently, the work was further extended to include cases associated with variable water table depths. In this paper, results related to cut-off depths beyond which the pore water effects can be ignored in seismic calculations, are addressed. Comprehensive numerical data are given for soil configurations typical to those encountered in nuclear plant sites. These data were generated by using a modified version of the SLAM code which is capable of handling problems related to the dynamic response of saturated soils. Further, the paper presents some key aspects of the Soil-Structure Interaction Workshop (NUREG/CP-0054) which was held in Bethesda, MD on June 1, 1986. Finally, recent efforts related to the task on the structural benchmarks are described