WorldWideScience

Sample records for geometric structure determination

  1. Assessment of carotid plaque vulnerability using structural and geometrical determinants

    International Nuclear Information System (INIS)

    Li, Z.Y.; Tang, T.; U-King-Im, J.; Graves, M.; Gillard, J.H.; Sutcliffe, M.

    2008-01-01

    Because many acute cerebral ischemic events are caused by rupture of vulnerable carotid atheroma and subsequent thrombosis, the present study used both idealized and patient-specific carotid atheromatous plaque models to evaluate the effect of structural determinants on stress distributions within plaque. Using a finite element method, structural analysis was performed using models derived from in vivo high-resolution magnetic resonance imaging (MRI) of carotid atheroma in 40 non-consecutive patients (20 symptomatic, 20 asymptomatic). Plaque components were modeled as hyper-elastic materials. The effects of varying fibrous cap thickness, lipid core size and lumen curvature on plaque stress distributions were examined. Lumen curvature and fibrous cap thickness were found to be major determinants of plaque stress. The size of the lipid core did not alter plaque stress significantly when the fibrous cap was relatively thick. The correlation between plaque stress and lumen curvature was significant for both symptomatic (p=0.01; correlation coefficient: 0.689) and asymptomatic patients (p=0.01; correlation coefficient: 0.862). Lumen curvature in plaques of symptomatic patients was significantly larger than those of asymptomatic patients (1.50±1.0 mm -1 vs 1.25±0.75 mm -1 ; p=0.01). Specific plaque morphology (large lumen curvature and thin fibrous cap) is closely related to plaque vulnerability. Structural analysis using high-resolution MRI of carotid atheroma may help in detecting vulnerable atheromatous plaque and aid the risk stratification of patients with carotid disease. (author)

  2. Differential geometric structures

    CERN Document Server

    Poor, Walter A

    2007-01-01

    This introductory text defines geometric structure by specifying parallel transport in an appropriate fiber bundle and focusing on simplest cases of linear parallel transport in a vector bundle. 1981 edition.

  3. Comparison of segmentation techniques to determine the geometric parameters of structured surfaces

    International Nuclear Information System (INIS)

    MacAulay, Gavin D; Giusca, Claudiu L; Leach, Richard K; Senin, Nicola

    2014-01-01

    Structured surfaces, defined as surfaces characterized by topography features whose shape is defined by design specifications, are increasingly being used in industry for a variety of applications, including improving the tribological properties of surfaces. However, characterization of such surfaces still remains an issue. Techniques have been recently proposed, based on identifying and extracting the relevant features from a structured surface so they can be verified individually, using methods derived from those commonly applied to standard-sized parts. Such emerging approaches show promise but are generally complex and characterized by multiple data processing steps making performance difficult to assess. This paper focuses on the segmentation step, i.e. partitioning the topography so that the relevant features can be separated from the background. Segmentation is key for defining the geometric boundaries of the individual feature, which in turn affects any computation of feature size, shape and localization. This paper investigates the effect of varying the segmentation algorithm and its controlling parameters by considering a test case: a structured surface for bearing applications, the relevant features being micro-dimples designed for friction reduction. In particular, the mechanisms through which segmentation leads to identification of the dimple boundary and influences dimensional properties, such as dimple diameter and depth, are illustrated. It is shown that, by using different methods and control parameters, a significant range of measurement results can be achieved, which may not necessarily agree. Indications on how to investigate the influence of each specific choice are given; in particular, stability of the algorithms with respect to control parameters is analyzed as a means to investigate ease of calibration and flexibility to adapt to specific, application-dependent characterization requirements. (paper)

  4. Coulomb-explosion technique for determining geometrical structures of molecular ions

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1981-01-01

    Traditional experimental techniques (e.g. studies on photon absorption or emission) for determining the sterochemical structures of neutral molecules are extremeley difficult to apply to molecular ions because of problems in obtaining a sufficient spatial density of the ions to be studied. Recent high-resolution measurements on the energy and angle distributions of the fragments produced when fast (MeV) molecular-ion beams from an electrostatic accelerator dissociate (Coulomb explode) in thin foils and in gases, offer promising possibilities for deducing the sterochemical structures of the molecular ions constituting the incident beams. Bond lengths have been determined in this way for several diatomic projectiles (H 2+ , HeH + , CH + , NH + , OH + , N 2+ , O 2+ , etc.) with an accuracy of approx. 0.01 A. H 3+ has been demonstrated (for the first time) to be equilateral triangular and the interproton distance measured. Measurements on single fragments from CO 2+ , N 2 O + , C 3 H 3+ , and CH/sub n/ + have revealed the gross structures of the projectiles. An apparatus has recently been constructed at Argonne to permit precise measurements on fragments in coincidence. The apparatus has been tested on a known structure (OH 2+ ). The O-H bond length was found to be 1.0 +- 0.04 A and the H-O-H bond angle was measured as 110 --- 2 0 . These values are in excellent agreement with those found in optical experiments (0.999 A and 110.5 0 ). This Coulomb explosion technique can be expected to be refined in accuracy and to be extended to a wide range of molecular ions whose structures are inaccessible by other means

  5. Discrete geometric structures for architecture

    KAUST Repository

    Pottmann, Helmut

    2010-01-01

    . The talk will provide an overview of recent progress in this field, with a particular focus on discrete geometric structures. Most of these result from practical requirements on segmenting a freeform shape into planar panels and on the physical realization

  6. Cartan's geometrical structure of supergravity

    International Nuclear Information System (INIS)

    Baaklini, N.S.

    1977-06-01

    The geometrical partnership of the vierbein and the spin-3/2 field in the structure of the supergravity Lagrangian is emphasized. Both fields are introduced as component of the same matrix differential form. The only local symmetry of the theory is SL(2,C)

  7. Determination of structural geometric parameters of industrial ceramic foams by gamma rays transmission and X-rays microtomography

    International Nuclear Information System (INIS)

    Rocha, Wilson Roberto Dejato da

    2005-01-01

    In this work, the gamma rays transmission and X-rays microtomography techniques are used for the evaluation of the porosity and the pore size distribution of SiC ceramic foams. It was also accomplished the three-dimensional images after the determination of samples geometric parameters. The geometric parameters were obtained by two-dimensional images analyses, generated by a Microfocus system, with a CCD camera, an images intensifier, a X-rays tube and an automatic system for rotation of the sample. The spatial resolution of the images was about 32 μm. In the gamma rays transmission methodology, a Nal(Tl) scintillation detector, an 241 Am (59.53 keV, 100 mCi) radioactive source and an automatic X-Z micrometric table was used. The analyzed samples had pores density of 30, 45, 60, 80 and 100 ppi (pores per inch). The gamma rays transmission technique was accurate to supply the porosity of the samples, which ranged about 90% and was in agreement with the values supplied by manufacturer of the foams. The 30 and 45 ppi samples analyzed by X-rays microtomography showed porosity results that agree with the average porosity supplied by the manufacturer. In other hand, the 60, 80 and 100 ppi samples systematically showed average porosity about 4%, lower than the average of the manufacturer. The pore size distributions found through the software IMAGO show the presence of smaller pores than those nominated by the manufacturer. The 30 ppi samples had voids inside the solid material of the ceramic foams structure. Gaussian truncated method, used in the three-dimensional reconstruction, was not able to take into the account the voids inside the solid matrix. (author)

  8. Discrete geometric structures for architecture

    KAUST Repository

    Pottmann, Helmut

    2010-06-13

    The emergence of freeform structures in contemporary architecture raises numerous challenging research problems, most of which are related to the actual fabrication and are a rich source of research topics in geometry and geometric computing. The talk will provide an overview of recent progress in this field, with a particular focus on discrete geometric structures. Most of these result from practical requirements on segmenting a freeform shape into planar panels and on the physical realization of supporting beams and nodes. A study of quadrilateral meshes with planar faces reveals beautiful relations to discrete differential geometry. In particular, we discuss meshes which discretize the network of principal curvature lines. Conical meshes are among these meshes; they possess conical offset meshes at a constant face/face distance, which in turn leads to a supporting beam layout with so-called torsion free nodes. This work can be generalized to a variety of multilayer structures and laid the ground for an adapted curvature theory for these meshes. There are also efforts on segmenting surfaces into planar hexagonal panels. Though these are less constrained than planar quadrilateral panels, this problem is still waiting for an elegant solution. Inspired by freeform designs in architecture which involve circles and spheres, we present a new kind of triangle mesh whose faces\\' in-circles form a packing, i.e., the in-circles of two triangles with a common edge have the same contact point on that edge. These "circle packing (CP) meshes" exhibit an aesthetic balance of shape and size of their faces. They are closely tied to sphere packings on surfaces and to various remarkable structures and patterns which are of interest in art, architecture, and design. CP meshes constitute a new link between architectural freeform design and computational conformal geometry. Recently, certain timber structures motivated us to study discrete patterns of geodesics on surfaces. This

  9. Geometrical Determinants of Neuronal Actin Waves

    OpenAIRE

    Tomba, Caterina; Bra?ni, C?line; Bugnicourt, Ghislain; Cohen, Floriane; Friedrich, Benjamin M.; Gov, Nir S.; Villard, Catherine

    2017-01-01

    Hippocampal neurons produce in their early stages of growth propagative, actin-rich dynamical structures called actin waves. The directional motion of actin waves from the soma to the tip of neuronal extensions has been associated with net forward growth, and ultimately with the specification of neurites into axon and dendrites. Here, geometrical cues are used to control actin wave dynamics by constraining neurons on adhesive stripes of various widths. A key observable, the average time betwe...

  10. Geometrical scaling in charm structure function ratios

    International Nuclear Information System (INIS)

    Boroun, G.R.; Rezaei, B.

    2014-01-01

    By using a Laplace-transform technique, we solve the next-to-leading-order master equation for charm production and derive a compact formula for the ratio R c =F L cc ¯ /F 2 cc ¯ , which is useful for extracting the charm structure function from the reduced charm cross section, in particular, at DESY HERA, at small x. Our results show that this ratio is independent of x at small x. In this method of determining the ratios, we apply geometrical scaling in charm production in deep inelastic scattering (DIS). Our analysis shows that the renormalization scales have a sizable impact on the ratio R c at high Q 2 . Our results for the ratio of the charm structure functions are in a good agreement with some phenomenological models

  11. Geometric structure of percolation clusters.

    Science.gov (United States)

    Xu, Xiao; Wang, Junfeng; Zhou, Zongzheng; Garoni, Timothy M; Deng, Youjin

    2014-01-01

    We investigate the geometric properties of percolation clusters by studying square-lattice bond percolation on the torus. We show that the density of bridges and nonbridges both tend to 1/4 for large system sizes. Using Monte Carlo simulations, we study the probability that a given edge is not a bridge but has both its loop arcs in the same loop and find that it is governed by the two-arm exponent. We then classify bridges into two types: branches and junctions. A bridge is a branch iff at least one of the two clusters produced by its deletion is a tree. Starting from a percolation configuration and deleting the branches results in a leaf-free configuration, whereas, deleting all bridges produces a bridge-free configuration. Although branches account for ≈43% of all occupied bonds, we find that the fractal dimensions of the cluster size and hull length of leaf-free configurations are consistent with those for standard percolation configurations. By contrast, we find that the fractal dimensions of the cluster size and hull length of bridge-free configurations are given by the backbone and external perimeter dimensions, respectively. We estimate the backbone fractal dimension to be 1.643 36(10).

  12. The perception of geometrical structure from congruence

    Science.gov (United States)

    Lappin, Joseph S.; Wason, Thomas D.

    1989-01-01

    The principle function of vision is to measure the environment. As demonstrated by the coordination of motor actions with the positions and trajectories of moving objects in cluttered environments and by rapid recognition of solid objects in varying contexts from changing perspectives, vision provides real-time information about the geometrical structure and location of environmental objects and events. The geometric information provided by 2-D spatial displays is examined. It is proposed that the geometry of this information is best understood not within the traditional framework of perspective trigonometry, but in terms of the structure of qualitative relations defined by congruences among intrinsic geometric relations in images of surfaces. The basic concepts of this geometrical theory are outlined.

  13. Modern Geometric Methods of Distance Determination

    Science.gov (United States)

    Thévenin, Frédéric; Falanga, Maurizio; Kuo, Cheng Yu; Pietrzyński, Grzegorz; Yamaguchi, Masaki

    2017-11-01

    Building a 3D picture of the Universe at any distance is one of the major challenges in astronomy, from the nearby Solar System to distant Quasars and galaxies. This goal has forced astronomers to develop techniques to estimate or to measure the distance of point sources on the sky. While most distance estimates used since the beginning of the 20th century are based on our understanding of the physics of objects of the Universe: stars, galaxies, QSOs, the direct measures of distances are based on the geometric methods as developed in ancient Greece: the parallax, which has been applied to stars for the first time in the mid-19th century. In this review, different techniques of geometrical astrometry applied to various stellar and cosmological (Megamaser) objects are presented. They consist in parallax measurements from ground based equipment or from space missions, but also in the study of binary stars or, as we shall see, of binary systems in distant extragalactic sources using radio telescopes. The Gaia mission will be presented in the context of stellar physics and galactic structure, because this key space mission in astronomy will bring a breakthrough in our understanding of stars, galaxies and the Universe in their nature and evolution with time. Measuring the distance to a star is the starting point for an unbiased description of its physics and the estimate of its fundamental parameters like its age. Applying these studies to candles such as the Cepheids will impact our large distance studies and calibration of other candles. The text is constructed as follows: introducing the parallax concept and measurement, we shall present briefly the Gaia satellite which will be the future base catalogue of stellar astronomy in the near future. Cepheids will be discussed just after to demonstrate the state of the art in distance measurements in the Universe with these variable stars, with the objective of 1% of error in distances that could be applied to our closest

  14. Geometrical Determinants of Neuronal Actin Waves.

    Science.gov (United States)

    Tomba, Caterina; Braïni, Céline; Bugnicourt, Ghislain; Cohen, Floriane; Friedrich, Benjamin M; Gov, Nir S; Villard, Catherine

    2017-01-01

    Hippocampal neurons produce in their early stages of growth propagative, actin-rich dynamical structures called actin waves. The directional motion of actin waves from the soma to the tip of neuronal extensions has been associated with net forward growth, and ultimately with the specification of neurites into axon and dendrites. Here, geometrical cues are used to control actin wave dynamics by constraining neurons on adhesive stripes of various widths. A key observable, the average time between the production of consecutive actin waves, or mean inter-wave interval (IWI), was identified. It scales with the neurite width, and more precisely with the width of the proximal segment close to the soma. In addition, the IWI is independent of the total number of neurites. These two results suggest a mechanistic model of actin wave production, by which the material conveyed by actin waves is assembled in the soma until it reaches the threshold leading to the initiation and propagation of a new actin wave. Based on these observations, we formulate a predictive theoretical description of actin wave-driven neuronal growth and polarization, which consistently accounts for different sets of experiments.

  15. Electronic and geometric structures of calcium metaborates

    International Nuclear Information System (INIS)

    Baranovskij, V.I.; Lopatin, S.I.; Sizov, V.V.

    2000-01-01

    Calculations of geometric structure, vibration frequencies, ionization potentials and atomization energies of CaBO 2 and CaB 2 O 4 molecules were made. It is shown that linear conformations of the molecules are the most stable ones. In the metaborates studied calcium atom coordination with oxygen is a monodentate one, meanwhile CaB 2 O 4 can be considered as a Ca 2+ compound, whereas CaBO 2 - as a Ca + compound, which explains similarity of the molecule (from the viewpoint of its geometry, spectral and energy characteristics) to alkaline metal metaborates [ru

  16. Photocrystallographic structure determination of a new geometric isomer of [Ru(NH3)4(H2O)(eta1-OSO)][MeC6H4SO3]2.

    Science.gov (United States)

    Bowes, Katharine F; Cole, Jacqueline M; Husheer, Shamus L G; Raithby, Paul R; Savarese, Teresa L; Sparkes, Hazel A; Teat, Simon J; Warren, John E

    2006-06-21

    The structure of a new metastable geometric isomer of [Ru(NH3)4(H2O)(SO2)][MeC6H4SO3]2 in which the SO2 group is coordinated through a single oxygen in an eta1-OSO bonding mode has been determined at 13 K; the new isomer was obtained as a 36% component of the structure within a single crystal upon irradiation using a tungsten lamp.

  17. Gauge field vacuum structure in geometrical aspect

    International Nuclear Information System (INIS)

    Konopleva, N.P.

    2003-01-01

    Vacuum conception is one of the main conceptions of quantum field theory. Its meaning in classical field theory is also very profound. In this case the vacuum conception is closely connected with ideas of the space-time geometry. The global and local geometrical space-time conceptions lead to different vacuum definitions and therefore to different ways of physical theory construction. Some aspects of the gauge field vacuum structure are analyzed. It is shown that in the gauge field theory the vacuum Einstein equation solutions describe the relativistic vacuum as common vacuum of all gauge fields and its sources. Instantons (both usual and hyperbolical) are regarded as nongravitating matter, because they have zero energy-momentum tensors and correspond to vacuum Einstein equations

  18. Austerity and geometric structure of field theories

    International Nuclear Information System (INIS)

    Kheyfets, A.

    1986-01-01

    The relation between the austerity idea and the geometric structure of the three basic field theories - electrodynamics, Yang-Mills theory, and general relativity - is studied. One of the most significant manifestations of the austerity idea in field theories is thought to be expressed by the boundary of a boundary principle (BBP). The BBP says that almost all content of the field theories can be deduced from the topological identity of delta dot produced with delta = 0 used twice, at the 1-2-3-dimensional level (providing the homogeneous field equations), and at the 2-3-4-dimensional level (providing the conservation laws for the source currents). There are some difficulties in this line of thought due to the apparent lack of universality in application of the BBP to the three basic modern field theories above. This dissertation: (a) analyzes the difficulties by means of algebraic topology, integration theory, and modern differential geometry based on the concepts of principal bundles and Ehresmann connections: (b) extends the BBP to the unified Kaluza-Klein theory; (c) reformulates the inhomogeneous field equations and the BBP in terms of E. Cartan moment of rotation, in the way universal for the three theories and compatible with the original austerity idea; and (d) underlines the important role of the soldering structure on spacetime, and indicates that the future development of the austerity idea would involve the generalized theories

  19. X-ray absorption spectroscopy on phosphoric-salt pellets. Determination of the geometric and electronic structure of metal-oxide doped sodium-phosphate glasses

    International Nuclear Information System (INIS)

    Brendebach, B.

    2004-02-01

    Sodium metaphosphate glasses doped with transition metal oxides show characteristic colors. X-ray absorption spectroscopy (XAS) investigations provide information whether the coloration stems from different electronic transitions or changes in the geometrical structure of the glasses. Even though the violet color of MnO y -doped glasses is considered as an evidence for Mn 3+ -ions, Mn K-XAS reveals that the majority of the manganese ions are in the oxidation state +II and have a mixed coordination of four and six oxygen atoms, respectively. The oxygen coordination around the nickel ions in NiO-doped glasses with different metall oxide concentrations is always six. The change of color from citreous to auburn with increasing nickel oxide content is attributed to a systematic change in the bonding characteristic from mainly ionic-like to a small but significant contribution of covalent-like bonding. Analysis of higher coordination shells provides no indication of the formation of metal oxide clusters. (orig.)

  20. Multiscale Path Metrics for the Analysis of Discrete Geometric Structures

    Science.gov (United States)

    2017-11-30

    Report: Multiscale Path Metrics for the Analysis of Discrete Geometric Structures The views, opinions and/or findings contained in this report are those...Analysis of Discrete Geometric Structures Report Term: 0-Other Email: tomasi@cs.duke.edu Distribution Statement: 1-Approved for public release

  1. Approximate eigenvalue determination of geometrically frustrated magnetic molecules

    Directory of Open Access Journals (Sweden)

    A.M. Läuchli

    2009-01-01

    Full Text Available Geometrically frustrated magnetic molecules have attracted a lot of interest in the field of molecular magnetism as well as frustrated Heisenberg antiferromagnets. In this article we demonstrate how an approximate diagonalization scheme can be used in order to obtain thermodynamic and spectroscopic information about frustrated magnetic molecules. To this end we theoretically investigate an antiferromagnetically coupled spin system with cuboctahedral structure modeled by an isotropic Heisenberg Hamiltonian.

  2. Geometrical and electronic structure of LaI3 molecule as determined by gas electron diffraction and quantum-chemical calculations

    International Nuclear Information System (INIS)

    Giricheva, N.I.; Shlykov, S.A.; Girichev, G.V.; Galanin, I.E.

    2006-01-01

    The saturated vapor over LaI 3 has been studied using the electron diffraction method with mass-spectral monitoring. It was determined that at a temperature 1142(10) K, along with monomer molecules, dimers are present in the vapor in the quantity of 0.7 mol.%. Effective configuration parameters of LaI 3 molecule were obtained: r g (La-I)=2.961(6) A, g (I-La-I)=116.5(9) deg, l(La-I)=0.106(1) A and l(I...I)=0.412(7) A. A small deviation of the valence angle g (I-La-I) from 120 deg can be totally caused by a contraction effect of the distance r g (I...I) of LaI 3 molecule with planar equilibrium configuration. The electronic structure of LaI 3 molecule was examined by the B3LYP/SDD method. In terms of the NBO-analysis, the participation of lanthanum 4f-AO in bonding orbitals La-I is noted. It is shown that the NBO-analysis describes the bond La-I in LaI 3 molecule as predominantly ionic one with a noticeable covalence component. The energy of the heterolytic bond breakage E(La-I) het =1216 kJ/mole was calculated [ru

  3. Interplay between Peptide Bond Geometrical Parameters in Nonglobular Structural Contexts

    OpenAIRE

    Esposito, Luciana; Balasco, Nicole; De Simone, Alfonso; Berisio, Rita; Vitagliano, Luigi

    2013-01-01

    Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (am...

  4. Geometric Hamiltonian structures and perturbation theory

    International Nuclear Information System (INIS)

    Omohundro, S.

    1984-08-01

    We have been engaged in a program of investigating the Hamiltonian structure of the various perturbation theories used in practice. We describe the geometry of a Hamiltonian structure for non-singular perturbation theory applied to Hamiltonian systems on symplectic manifolds and the connection with singular perturbation techniques based on the method of averaging

  5. Diquark structure in heavy quark baryons in a geometric model

    International Nuclear Information System (INIS)

    Paria, Lina; Abbas, Afsar

    1996-01-01

    Using a geometric model to study the structure of hadrons, baryons having one, two and three heavy quarks have been studied here. The study reveals diquark structure in baryons with one and two heavy quarks but not with three heavy identical quarks. (author). 15 refs., 2 figs., 2 tabs

  6. Seismic performance for vertical geometric irregularity frame structures

    Science.gov (United States)

    Ismail, R.; Mahmud, N. A.; Ishak, I. S.

    2018-04-01

    This research highlights the result of vertical geometric irregularity frame structures. The aid of finite element analysis software, LUSAS was used to analyse seismic performance by focusing particularly on type of irregular frame on the differences in height floors and continued in the middle of the building. Malaysia’s building structures were affected once the earthquake took place in the neighbouring country such as Indonesia (Sumatera Island). In Malaysia, concrete is widely used in building construction and limited tension resistance to prevent it. Analysing structural behavior with horizontal and vertical static load is commonly analyses by using the Plane Frame Analysis. The case study of this research is to determine the stress and displacement in the seismic response under this type of irregular frame structures. This study is based on seven-storey building of Clinical Training Centre located in Sungai Buloh, Selayang, Selangor. Since the largest earthquake occurs in Acheh, Indonesia on December 26, 2004, the data was recorded and used in conducting this research. The result of stress and displacement using IMPlus seismic analysis in LUSAS Modeller Software under the seismic response of a formwork frame system states that the building is safe to withstand the ground and in good condition under the variation of seismic performance.

  7. Space-time-matter analytic and geometric structures

    CERN Document Server

    Brüning, Jochen

    2018-01-01

    At the boundary of mathematics and mathematical physics, this monograph explores recent advances in the mathematical foundations of string theory and cosmology. The geometry of matter and the evolution of geometric structures as well as special solutions, singularities and stability properties of the underlying partial differential equations are discussed.

  8. Geometrical structure of shock waves in general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Modugno, M [Istituto di Matematica, Universita di Lecce (Italia); Stefani, Gianna [Florence Univ. (Italy)

    1979-01-01

    A systematic and geometrical analysis of shock structures in a Riemannian manifold is developed. The jump, the infinitesimal jump and the covariant derivative jump of a tensor are defined globally. By means of derivation laws induced on the shock hypersurface, physically significant operators are defined. As physical applications, the charged fluid electromagnetic and gravitational interacting fields are considered.

  9. Determination of structural geometric parameters of industrial ceramic foams by gamma rays transmission and X-rays microtomography; Determinacao de parametros geometricos estruturais de espumas ceramicas industriais por transmissao de raios gama e microtomografia de raios X

    Energy Technology Data Exchange (ETDEWEB)

    Rocha, Wilson Roberto Dejato da

    2005-07-01

    In this work, the gamma rays transmission and X-rays microtomography techniques are used for the evaluation of the porosity and the pore size distribution of SiC ceramic foams. It was also accomplished the three-dimensional images after the determination of samples geometric parameters. The geometric parameters were obtained by two-dimensional images analyses, generated by a Microfocus system, with a CCD camera, an images intensifier, a X-rays tube and an automatic system for rotation of the sample. The spatial resolution of the images was about 32 {mu}m. In the gamma rays transmission methodology, a Nal(Tl) scintillation detector, an {sup 241}Am (59.53 keV, 100 mCi) radioactive source and an automatic X-Z micrometric table was used. The analyzed samples had pores density of 30, 45, 60, 80 and 100 ppi (pores per inch). The gamma rays transmission technique was accurate to supply the porosity of the samples, which ranged about 90% and was in agreement with the values supplied by manufacturer of the foams. The 30 and 45 ppi samples analyzed by X-rays microtomography showed porosity results that agree with the average porosity supplied by the manufacturer. In other hand, the 60, 80 and 100 ppi samples systematically showed average porosity about 4%, lower than the average of the manufacturer. The pore size distributions found through the software IMAGO show the presence of smaller pores than those nominated by the manufacturer. The 30 ppi samples had voids inside the solid material of the ceramic foams structure. Gaussian truncated method, used in the three-dimensional reconstruction, was not able to take into the account the voids inside the solid matrix. (author)

  10. Determination of Geometric Parameters of Space Steel Constructions

    Directory of Open Access Journals (Sweden)

    Jitka Suchá

    2005-06-01

    Full Text Available The paper contains conclusions of the PhD thesis „Accuracy of determination of geometric parameters of space steel construction using geodetic methods“. Generally it is a difficult task with high requirements for the accuracy and reliability of results, i.e. space coordinates of assessed points on a steel construction. A solution of this task is complicated by the effects of atmospheric influences to begin with the temperature, which strongly affects steel constructions. It is desirable to eliminate the influence of the temperature for the evaluation of the geometric parameters. A choice of an efficient geodetic method, which fulfils demanding requirements, is often affected with a constrained place in an immediate neighbourhood of the measured construction. These conditions disable the choice of efficient points configuration of a geodetic micro network, e.g. the for forward intersection. In addition, points of a construction are often hardly accessible and therefore marking is difficult. The space polar method appears efficient owing to the mentioned reasons and its advantages were increased with the implementation of self-adhesive reflex targets for the distance measurement which enable the ermanent marking of measured points already in the course of placing the construction.

  11. A geometric language for representing structure in polyphonic music

    DEFF Research Database (Denmark)

    Meredith, David

    2012-01-01

    In 1981, Deutsch and Feroe proposed a formal language for representing melodic pitch structure that employed the powerful concept of hierarchically-related pitch alphabets. However, neither rhythmic structure nor pitch structure in polyphonic music can be adequately represented using this language....... A new language is proposed here that incorporates certain features of Deutsch and Feroe’s model but extends and generalises it to allow for the representation of both rhythm and pitch structure in polyphonic music. The new language adopts a geometric approach in which a passage of polyphonic music...

  12. Determination of geometric inaccuracies in stereotactic magnetic resonance imaging

    International Nuclear Information System (INIS)

    Novotny, J. Jr.; Novotny, J.; Vymazal, J.

    2001-01-01

    The precision of stereotactic localization and volume determination was examined by using a Leksell's stereotactic frame, Leksell's MRI indicator box and Siemens 1 T MAGNETOM Expert scanner. The distortions in the spatial stereotactic coordinates and errors in volume determination were assessed through measurements employing a special phantom which simulated patient's head with different target volumes. The average geometrical distortion values gave evidence of a satisfactory precision for stereotactic MRI localization (average distortion 0.5 mm). No significant dependence of the magnitude of these distortions on the MRI examination sequence, MRI slice orientation, or spatial position of the measured point in the volume examined was observed. The mean percentage error of the volume determination determined by the technical capabilities of the imaging and treatment planning system was 10% for smaller volumes (below 2000 mm 3 ) and 5% for larger volumes (above 10000 mm 3 ). The subjective errors of volume determination were expressed as the standard deviation of mean volume calculated based on contours recorded by six independent observers (physicians) for each of five selected target volumes (meningioma, metastases, acoustic neurinoma, pituitary adenoma and arteriovenous malformation). The minimum standard deviation for volume recorded by six independent physicians was 5% (for metastases), the maximum value was 40 % (for arteriovenous malformation)

  13. Interplay between Peptide Bond Geometrical Parameters in Nonglobular Structural Contexts

    Directory of Open Access Journals (Sweden)

    Luciana Esposito

    2013-01-01

    Full Text Available Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides. Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-Cα-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-Cα-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability.

  14. Interplay between peptide bond geometrical parameters in nonglobular structural contexts.

    Science.gov (United States)

    Esposito, Luciana; Balasco, Nicole; De Simone, Alfonso; Berisio, Rita; Vitagliano, Luigi

    2013-01-01

    Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides). Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-C(α)-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-C(α)-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability.

  15. Geometric calibration between PET scanner and structured light scanner

    DEFF Research Database (Denmark)

    Kjer, Hans Martin; Olesen, Oline Vinter; Paulsen, Rasmus Reinhold

    2011-01-01

    Head movements degrade the image quality of high resolution Positron Emission Tomography (PET) brain studies through blurring and artifacts. Manny image reconstruction methods allows for motion correction if the head position is tracked continuously during the study. Our method for motion tracking...... is a structured light scanner placed just above the patient tunnel on the High Resolution Research Tomograph (HRRT, Siemens). It continuously registers point clouds of a part of the patient's face. The relative motion is estimated as the rigid transformation between frames. A geometric calibration between...

  16. Cosmological parameters from large scale structure - geometric versus shape information

    CERN Document Server

    Hamann, Jan; Lesgourgues, Julien; Rampf, Cornelius; Wong, Yvonne Y Y

    2010-01-01

    The matter power spectrum as derived from large scale structure (LSS) surveys contains two important and distinct pieces of information: an overall smooth shape and the imprint of baryon acoustic oscillations (BAO). We investigate the separate impact of these two types of information on cosmological parameter estimation, and show that for the simplest cosmological models, the broad-band shape information currently contained in the SDSS DR7 halo power spectrum (HPS) is by far superseded by geometric information derived from the baryonic features. An immediate corollary is that contrary to popular beliefs, the upper limit on the neutrino mass m_\

  17. Geometric and electronic structures of small GaN clusters

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin

    2004-08-02

    The geometric and electronic structures of Ga{sub x}N{sub y} (x+y{<=}8) clusters have been calculated using a full-potential linear-muffin-tin-orbital method, combined with molecular dynamics and simulated annealing techniques. It is found that the structures, binding energies and HOMO-LUMO gaps of these clusters strongly depend on their size and composition. The lowest energy structures of these clusters are obtained, and the trends in the geometries are discussed. The binding energy of the cluster increases as the size of cluster increases. N-rich cluster has larger binding energy than Ga-rich ones. The HOMO-LUMO gaps of these clusters are evaluated.

  18. Stiffness design of geometrically nonlinear structures using topology optimization

    DEFF Research Database (Denmark)

    Buhl, Thomas; Pedersen, Claus B. Wittendorf; Sigmund, Ole

    2000-01-01

    of the objective functions are found with the adjoint method and the optimization problem is solved using the Method of Moving Asymptotes. A filtering scheme is used to obtain checkerboard-free and mesh-independent designs and a continuation approach improves convergence to efficient designs. Different objective......The paper deals with topology optimization of structures undergoing large deformations. The geometrically nonlinear behaviour of the structures are modelled using a total Lagrangian finite element formulation and the equilibrium is found using a Newton-Raphson iterative scheme. The sensitivities...... functions are tested. Minimizing compliance for a fixed load results in degenerated topologies which are very inefficient for smaller or larger loads. The problem of obtaining degenerated "optimal" topologies which only can support the design load is even more pronounced than for structures with linear...

  19. Structural applications of metal foams considering material and geometrical uncertainty

    Science.gov (United States)

    Moradi, Mohammadreza

    Metal foam is a relatively new and potentially revolutionary material that allows for components to be replaced with elements capable of large energy dissipation, or components to be stiffened with elements which will generate significant supplementary energy dissipation when buckling occurs. Metal foams provide a means to explore reconfiguring steel structures to mitigate cross-section buckling in many cases and dramatically increase energy dissipation in all cases. The microstructure of metal foams consists of solid and void phases. These voids have random shape and size. Therefore, randomness ,which is introduced into metal foams during the manufacturing processes, creating more uncertainty in the behavior of metal foams compared to solid steel. Therefore, studying uncertainty in the performance metrics of structures which have metal foams is more crucial than for conventional structures. Therefore, in this study, structural application of metal foams considering material and geometrical uncertainty is presented. This study applies the Sobol' decomposition of a function of many random variables to different problem in structural mechanics. First, the Sobol' decomposition itself is reviewed and extended to cover the case in which the input random variables have Gaussian distribution. Then two examples are given for a polynomial function of 3 random variables and the collapse load of a two story frame. In the structural example, the Sobol' decomposition is used to decompose the variance of the response, the collapse load, into contributions from the individual input variables. This decomposition reveals the relative importance of the individual member yield stresses in determining the collapse load of the frame. In applying the Sobol' decomposition to this structural problem the following issues are addressed: calculation of the components of the Sobol' decomposition by Monte Carlo simulation; the effect of input distribution on the Sobol' decomposition

  20. Compact complex surfaces with geometric structures related to split quaternions

    International Nuclear Information System (INIS)

    Davidov, Johann; Grantcharov, Gueo; Mushkarov, Oleg; Yotov, Miroslav

    2012-01-01

    We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkähler, are analogs of the hypercomplex, hyperhermitian and hyperkähler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkähler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkähler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S 0 and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

  1. Geometric and electronic structures of molecular ions from high energy collisions

    International Nuclear Information System (INIS)

    Groeneveld, K.O.

    1983-01-01

    This chapter examines the characteristics of heavy ion collision and of beam foil spectroscopy. It discusses the kinematic consequences of the high energies and presents results from ''Coulomb explosion'' and structure determination of molecular ions. It demonstrates that studies of molecular ions with accelerators can provide electronic and geometric structure information of molecules or molecular ions and points out that the understanding of the microscopic processes at such high energies is incomplete and needs further experimental and theoretical efforts

  2. Geometrical determination of the constant of motion in General Relativity

    International Nuclear Information System (INIS)

    Catoni, F.; Cannata, R.; Zampetti, P.

    2009-01-01

    In recent time a theorem, due to E. Beltrami, through which the integration of the geodesic equations of a curved manifold is obtained by means of a merely geometric method, has been revisited. This way of dealing with the problem is well in accordance with the geometric spirit of the Theory of General Relativity. In this paper we show another relevant consequence of this method. Actually, the constants of the motion, introduced in this geometrical way that is completely independent of Newton theory, are related to the conservation laws for test particles in the Einstein theory. These conservation laws may be compared with the conservation laws of Newton. In particular, by the conservation of energy (E) and the L z component of angular momentum, the equivalence of the conservation laws for the Schwarzschild field is verified and the difference between Newton and Einstein theories for the rotating bodies (Kerr metric) is obtained in a straightforward way.

  3. Geometric structure of thin SiO xN y films on Si(100)

    Science.gov (United States)

    Behrens, K.-M.; Klinkenberg, E.-D.; Finster, J.; Meiwes-Broer, K.-H.

    1998-05-01

    Thin films of amorphous stoichometric SiO xN y are deposited on radiation-heated Si(100) by rapid thermal low-pressure chemical vapour deposition. We studied the whole range of possible compositions. In order to determine the geometric structure, we used EXAFS and photoelectron spectroscopy. Tetrahedrons constitute the short-range units with a central Si atom connected to N and O. The distribution of the possible tetrahedrons can be described by a mixture of the Random Bonding Model and the Random Mixture Model. For low oxygen contents x/( x+ y)≤0.3, the geometric structure of the film is almost the structure of a-Si 3N 4, with the oxygen preferably on top of Si-N 3 triangles. Higher oxygen contents induce changes in the bond lengths, bond angles and coordination numbers.

  4. Modeling geophysical complexity: a case for geometric determinism

    Directory of Open Access Journals (Sweden)

    C. E. Puente

    2007-01-01

    Full Text Available It has been customary in the last few decades to employ stochastic models to represent complex data sets encountered in geophysics, particularly in hydrology. This article reviews a deterministic geometric procedure to data modeling, one that represents whole data sets as derived distributions of simple multifractal measures via fractal functions. It is shown how such a procedure may lead to faithful holistic representations of existing geophysical data sets that, while complementing existing representations via stochastic methods, may also provide a compact language for geophysical complexity. The implications of these ideas, both scientific and philosophical, are stressed.

  5. Sex determination from the frontal bone: a geometric morphometric study.

    Science.gov (United States)

    Perlaza, Néstor A

    2014-09-01

    Sex estimation in human skeletal remains when using the cranium through traditional methods is a fundamental pillar in human identification; however, it may be possible to incur in a margin of error due because of the state of preservation in incomplete or fragmented remains. The aim of this investigation was sex estimation through the geometric morphometric analysis of the frontal bone. The sample employed 60 lateral radiographs of adult subjects of both sexes (30 males and 30 females), aged between 18 and 40 years, with mean age for males of 28 ± 4 and 30 ± 6 years for females. Thin-plate splines evidenced strong expansion of the glabellar region in males and contraction in females. No significant differences were found between sexes with respect to size. The findings suggest differences in shape and size in the glabellar region, besides reaffirming the use of geometric morphometrics as a quantitative method in sex estimation. © 2014 American Academy of Forensic Sciences.

  6. X-ray absorption spectroscopy on phosphoric-salt pellets. Determination of the geometric and electronic structure of metal-oxide doped sodium-phosphate glasses; Roentgenabsorptionsspektroskopie an Phosphorsalzperlen. Bestimmung der geometrischen und elektronischen Struktur von metalloxid-dotierten Natriumphosphatglaesern

    Energy Technology Data Exchange (ETDEWEB)

    Brendebach, B.

    2004-02-01

    Sodium metaphosphate glasses doped with transition metal oxides show characteristic colors. X-ray absorption spectroscopy (XAS) investigations provide information whether the coloration stems from different electronic transitions or changes in the geometrical structure of the glasses. Even though the violet color of MnO{sub y}-doped glasses is considered as an evidence for Mn{sup 3+}-ions, Mn K-XAS reveals that the majority of the manganese ions are in the oxidation state +II and have a mixed coordination of four and six oxygen atoms, respectively. The oxygen coordination around the nickel ions in NiO-doped glasses with different metall oxide concentrations is always six. The change of color from citreous to auburn with increasing nickel oxide content is attributed to a systematic change in the bonding characteristic from mainly ionic-like to a small but significant contribution of covalent-like bonding. Analysis of higher coordination shells provides no indication of the formation of metal oxide clusters. (orig.)

  7. Quasar Parallax: a Method for Determining Direct Geometrical Distances to Quasars

    OpenAIRE

    Elvis, Martin; Karovska, Margarita

    2002-01-01

    We describe a novel method to determine direct geometrical distances to quasars that can measure the cosmological constant, Lambda, with minimal assumptions. This method is equivalent to geometric parallax, with the `standard length' being the size of the quasar broad emission line region (BELR) as determined from the light travel time measurements of reverberation mapping. The effect of non-zero Lambda on angular diameter is large, 40% at z=2, so mapping angular diameter distances vs. redshi...

  8. Geometric structure and information change in phase transitions

    Science.gov (United States)

    Kim, Eun-jin; Hollerbach, Rainer

    2017-06-01

    We propose a toy model for a cyclic order-disorder transition and introduce a geometric methodology to understand stochastic processes involved in transitions. Specifically, our model consists of a pair of forward and backward processes (FPs and BPs) for the emergence and disappearance of a structure in a stochastic environment. We calculate time-dependent probability density functions (PDFs) and the information length L , which is the total number of different states that a system undergoes during the transition. Time-dependent PDFs during transient relaxation exhibit strikingly different behavior in FPs and BPs. In particular, FPs driven by instability undergo the broadening of the PDF with a large increase in fluctuations before the transition to the ordered state accompanied by narrowing the PDF width. During this stage, we identify an interesting geodesic solution accompanied by the self-regulation between the growth and nonlinear damping where the time scale τ of information change is constant in time, independent of the strength of the stochastic noise. In comparison, BPs are mainly driven by the macroscopic motion due to the movement of the PDF peak. The total information length L between initial and final states is much larger in BPs than in FPs, increasing linearly with the deviation γ of a control parameter from the critical state in BPs while increasing logarithmically with γ in FPs. L scales as |lnD | and D-1 /2 in FPs and BPs, respectively, where D measures the strength of the stochastic forcing. These differing scalings with γ and D suggest a great utility of L in capturing different underlying processes, specifically, diffusion vs advection in phase transition by geometry. We discuss physical origins of these scalings and comment on implications of our results for bistable systems undergoing repeated order-disorder transitions (e.g., fitness).

  9. Geometric Structure-Preserving Discretization Schemes for Nonlinear Elasticity

    Science.gov (United States)

    2015-08-13

    sufficient conditions for the compatibility of displacement gradient and the existence of stress functions on non-contractible bodies. The main...conditions. 15.  SUBJECT TERMS geometric theory for nonlinear elasticity, discrete exterior calculus 16.  SECURITY CLASSIFICATION OF: 17.  LIMITATION...complex allows one to readily derive the necessary and sufficient conditions for the compatibility of displacement gradient and the existence of stress

  10. STRUCTURE AND ORGANIZATION OF SHAPES IN THE DESIGN OF INDUSTRIAL PRODUCTS, USING GEOMETRICAL TRANSFORMATIONS

    OpenAIRE

    MARIN Dumitru

    2006-01-01

    This paper presents the major contribution of geometrical transformations in the structure and organization of the shapes which compose industrial products. Geometrical transformations, such as symmetry, translation, rotation, homology etc. are frequently used in the design activity for filling the plane and the space (plane and spatial equipartitions), in ornaments and also in creating shapes, which are functional and aesthetical at the same time.

  11. Canonical symplectic structure and structure-preserving geometric algorithms for Schrödinger-Maxwell systems

    Science.gov (United States)

    Chen, Qiang; Qin, Hong; Liu, Jian; Xiao, Jianyuan; Zhang, Ruili; He, Yang; Wang, Yulei

    2017-11-01

    An infinite dimensional canonical symplectic structure and structure-preserving geometric algorithms are developed for the photon-matter interactions described by the Schrödinger-Maxwell equations. The algorithms preserve the symplectic structure of the system and the unitary nature of the wavefunctions, and bound the energy error of the simulation for all time-steps. This new numerical capability enables us to carry out first-principle based simulation study of important photon-matter interactions, such as the high harmonic generation and stabilization of ionization, with long-term accuracy and fidelity.

  12. A geometric view on learning Bayesian network structures

    Czech Academy of Sciences Publication Activity Database

    Studený, Milan; Vomlel, Jiří; Hemmecke, R.

    2010-01-01

    Roč. 51, č. 5 (2010), s. 578-586 ISSN 0888-613X. [PGM 2008] R&D Projects: GA AV ČR(CZ) IAA100750603; GA MŠk(CZ) 1M0572; GA ČR GA201/08/0539 Grant - others:GA MŠk(CZ) 2C06019 Institutional research plan: CEZ:AV0Z10750506 Keywords : learning Bayesian networks * standard imset * inclusion neighborhood * geometric neighborhood * GES algorithm Subject RIV: BA - General Mathematics Impact factor: 1.679, year: 2010 http://library.utia.cas.cz/separaty/2010/MTR/studeny-0342804. pdf

  13. A power structure over the Grothendieck ring of geometric dg categories

    OpenAIRE

    Gyenge, Ádám

    2017-01-01

    We prove the existence of an effective power structure over the Grothendieck ring of geometric dg categories. Using this power structure we show that the categorical zeta function of a geometric dg category can be expressed as a power with exponent the category itself. This implies a conjecture of Galkin and Shinder relating the motivic and categorical zeta functions of varieties. We also deduce a formula for the generating series of the classes of derived categories of the Hilbert scheme of ...

  14. Physical Principles of the Method for Determination of Geometrical Characteristics and Particle Recognition in Digital Holography

    Science.gov (United States)

    Dyomin, V. V.; Polovtsev, I. G.; Davydova, A. Yu.

    2018-03-01

    The physical principles of a method for determination of geometrical characteristics of particles and particle recognition based on the concepts of digital holography, followed by processing of the particle images reconstructed from the digital hologram, using the morphological parameter are reported. An example of application of this method for fast plankton particle recognition is given.

  15. Chromosphere of K giant stars. Geometrical extent and spatial structure detection

    Science.gov (United States)

    Berio, P.; Merle, T.; Thévenin, F.; Bonneau, D.; Mourard, D.; Chesneau, O.; Delaa, O.; Ligi, R.; Nardetto, N.; Perraut, K.; Pichon, B.; Stee, P.; Tallon-Bosc, I.; Clausse, J. M.; Spang, A.; McAlister, H.; ten Brummelaar, T.; Sturmann, J.; Sturmann, L.; Turner, N.; Farrington, C.; Goldfinger, P. J.

    2011-11-01

    Context. Interferometers provide accurate diameter measurements of stars by analyzing both the continuum and the lines formed in photospheres and chromospheres. Tests of the geometrical extent of the chromospheres are therefore possible by comparing the estimated radius in the continuum of the photosphere and the estimated radii in chromospheric lines. Aims: We aim to constrain the geometrical extent of the chromosphere of non-binary K giant stars and detect any spatial structures in the chromosphere. Methods: We performed observations with the CHARA interferometer and the VEGA beam combiner at optical wavelengths. We observed seven non-binary K giant stars (β and η Cet, δ Crt, ρ Boo, β Oph, 109 Her, and ι Cep). We measured the ratio of the radii of the photosphere to the chromosphere using the interferometric measurements in the Hα and the Ca II infrared triplet line cores. For β Cet, spectro-interferometric observations are compared to a non-local thermal equilibrium (NLTE) semi-empirical model atmosphere including a chromosphere. The NLTE computations provide line intensities and contribution functions that indicate the relative locations where the line cores are formed and can constrain the size of the limb-darkened disk of the stars with chromospheres. We measured the angular diameter of seven K giant stars and deduced their fundamental parameters: effective temperatures, radii, luminosities, and masses. We determined the geometrical extent of the chromosphere for four giant stars (β and η Cet, δ Crt and ρ Boo). Results: The chromosphere extents obtained range between 16% to 47% of the stellar radius. The NLTE computations confirm that the Ca II/849 nm line core is deeper in the chromosphere of β Cet than either of the Ca II/854 nm and Ca II/866 nm line cores. We present a modified version of a semi-empirical model atmosphere derived by fitting the Ca II triplet line cores of this star. In four of our targets, we also detect the signature of a

  16. Structure-preserving geometric algorithms for plasma physics and beam physics

    Science.gov (United States)

    Qin, Hong

    2017-10-01

    Standard algorithms in the plasma physics and beam physics do not possess the long-term accuracy and fidelity required in the study of multi-scale dynamics, because they do not preserve the geometric structures of the physical systems, such as the local energy-momentum conservation, symplectic structure and gauge symmetry. As a result, numerical errors accumulate coherently with time and long-term simulation results are not reliable. To overcome this difficulty, since 2008 structure-preserving geometric algorithms have been developed. This new generation of algorithms utilizes advanced techniques, such as interpolating differential forms, canonical and non-canonical symplectic integrators, and finite element exterior calculus to guarantee gauge symmetry and charge conservation, and the conservation of energy-momentum and symplectic structure. It is our vision that future numerical capabilities in plasma physics and beam physics will be based on the structure-preserving geometric algorithms.

  17. Reconstruction of the spatial dependence of dielectric and geometrical properties of adhesively bonded structures

    International Nuclear Information System (INIS)

    Mackay, C; Hayward, D; Mulholland, A J; McKee, S; Pethrick, R A

    2005-01-01

    An inverse problem motivated by the nondestructive testing of adhesively bonded structures used in the aircraft industry is studied. Using transmission line theory, a model is developed which, when supplied with electrical and geometrical parameters, accurately predicts the reflection coefficient associated with such structures. Particular attention is paid to modelling the connection between the structures and the equipment used to measure the reflection coefficient. The inverse problem is then studied and an optimization approach employed to recover these electrical and geometrical parameters from experimentally obtained data. In particular the approach focuses on the recovery of spatially varying geometrical parameters as this is paramount to the successful reconstruction of electrical parameters. Reconstructions of structure geometry using this method are found to be in close agreement with experimental observations

  18. Determinants of capital structure.

    Science.gov (United States)

    McCue, M J; Ozcan, Y A

    1992-01-01

    This study analyzes the determinants of hospital capital structure in a new market setting that are created by the financial pressures of prospective payment and the intense price competition among hospitals. Using California data, the study found hospital system affiliation, bed size, growth rate in revenues, operating risk, and asset structure affected both short- and long-term debt borrowings. In addition, percentage of uncompensated care, profitability, and payer mix influenced short-term borrowings while market conditions and ownership affected long-term borrowings. Most significant of all is the finding that smaller hospitals tend to borrow more, possibly because they cannot generate funds internally.

  19. The Geometric Structure of Strange Attractors in the Lozi Map

    Institute of Scientific and Technical Information of China (English)

    YongluoCAO; ZengrongLIU

    1998-01-01

    In this paper,the structure of the strange attractors in the Lozi map is investigated on basis of the results gotten by the authors in 1991-1993,The new results of the strange atrtractors of the Lozi map show that our viewpoint is correct.

  20. Geometric structures associated with a simple Cartan 3-form

    Czech Academy of Sciences Publication Activity Database

    Le, Hong-Van

    2013-01-01

    Roč. 70, August (2013), s. 205-223 ISSN 0393-0440 Institutional support: RVO:67985840 Keywords : Cartan 3-form * multi-symplectic form * G-structure Subject RIV: BA - General Mathematics Impact factor: 0.797, year: 2013 http://www.sciencedirect.com/science/article/pii/S0393044013000740

  1. Communication of Geometrical Structure and Its Relationship to Student Mathematical Achievement.

    Science.gov (United States)

    Norrie, Alexander L.

    The purpose of this study was to examine whether the mathematical structures inherent in grade 7 geometry curriculum objectives can be used to improve the communication of the objectives to students. Teacher inservice based upon geometrical properties and structures was combined with student teaching materials to try to improve student achievement…

  2. A Novel Rational Design Method for Laminated Composite Structures Exhibiting Complex Geometrically Nonlinear Buckling Behaviour

    DEFF Research Database (Denmark)

    Lindgaard, Esben; Lund, Erik

    2012-01-01

    This paper presents a novel FEM-based approach for fiber angle optimal design of laminated composite structures exhibiting complicated nonlinear buckling behavior, thus enabling design of lighter and more cost-effective structures. The approach accounts for the geometrically nonlinear behavior of...

  3. Quantitative computed tomography derived structural geometric accuracy using custom built anthropometric phantom of the proximal femur

    International Nuclear Information System (INIS)

    Khoo, B.C.C.; Price, R.; Hicks, N.

    2011-01-01

    Full text: Material and structural properties influence bone strength. Structural strength may be determined through imaging methods, though currently there is no commercially available phantom to assess structural geometrical (SG) accuracy. This paper describes the design of an anthropometric SG phantom of the proximal femur and the performance testing on quantitative computed tomography (QCT) derived SG outcomes. Aims of study were to determine accuracy of QCT-derived SG outcomes and its effects from kYp. The phantom consists of three basic components; femoral head, a modular and interchangeable neck insert and shaft. The interchangeable neck modules were designed with different cortical thickness and shape. QCT scans were performed with Mindways QA (Mindways Software Inc., USA) phantom, then with anthropometric phantom in water bath together with Mindways calibration phantom. All QCT scans were done on Philips 64 MDCT (Philips Healthcare, USA). Three neck modules were selected and scanned. Each neck module was repeated scanned five times at 120 mAs, 0.67 mm slice thickness and 0.33 mm increment and at 80, 120 and 140 kYps. SG parameters analysed included bone mineral density(aBMD) and outer-diameter (OD).

  4. Knot soliton in DNA and geometric structure of its free-energy density.

    Science.gov (United States)

    Wang, Ying; Shi, Xuguang

    2018-03-01

    In general, the geometric structure of DNA is characterized using an elastic rod model. The Landau model provides us a new theory to study the geometric structure of DNA. By using the decomposition of the arc unit in the helical axis of DNA, we find that the free-energy density of DNA is similar to the free-energy density of a two-condensate superconductor. By using the φ-mapping topological current theory, the torus knot soliton hidden in DNA is demonstrated. We show the relation between the geometric structure and free-energy density of DNA and the Frenet equations in differential geometry theory are considered. Therefore, the free-energy density of DNA can be expressed by the curvature and torsion of the helical axis.

  5. GIS Data Modeling of a Regional Geological Structure by Integrating Geometric and Semantic Expressions

    Directory of Open Access Journals (Sweden)

    HE Handong

    2017-08-01

    Full Text Available Using GIS, data models of geology via geometric descriptions and expressions are being developed. However, the role played by these data models in terms of the description and expression of geological structure phenomenon is limited. To improve the semantic information in geological GIS data models, this study adopts an object-oriented method that describes and expresses the geometric and semantic features of the geological structure phenomenon using geological objects and designs a data model of regional geological structures by integrating geometry and semantics. Moreover, the study designs a semantic "vocabulary-explanation-graph" method for describing the geological phenomenon of structures. Based on the semantic features of regional geological structures and a linear classification method, it divides the regional geological structure phenomenon into 3 divisions, 10 groups, 33 classes and defines the element set and element class. Moreover, it builds the basic geometric network for geological elements based on the geometric and semantic relations among geological objects. Using the ArcGIS Diagrammer Geodatabase, it considers the regional geological structure of the Ning-Zhen Mountains to verify the data model, and the results indicate a high practicability.

  6. Deformations of Geometric Structures in Topological Sigma Models

    International Nuclear Information System (INIS)

    Bytsenko, A. A.

    2010-01-01

    We study a Lie algebra of formal vector fields W n with it application to the perturbative deformed holomorphic symplectic structure in the A-model, and a Calabi-Yau manifold with boundaries in the B-model. We show that equivalent classes of deformations are described by a Hochschild cohomology of the DG-algebra A = (A,Q), Q = ∂-bar+∂ deform, which is defined to be the cohomology of (-1) n Q+d Hoch . Here ∂-bar is the initial non-deformed BRST operator while ∂ deform is the deformed part whose algebra is a Lie algebra of linear vector fields gl n .

  7. New geometric data structures for collision detection and haptics

    CERN Document Server

    Weller, René

    2013-01-01

    Starting with novel algorithms for optimally updating bounding volume hierarchies of objects undergoing arbitrary deformations, the author presents a new data structure that allows, for the first time, the computation of the penetration volume. The penetration volume is related to the water displacement of the overlapping region, and thus corresponds to a physically motivated and continuous force. The practicability of the approaches used is shown by realizing new applications in the field of robotics and haptics, including a user study that evaluates the influence of the degrees of freedom in

  8. Topology Synthesis of Structures Using Parameter Relaxation and Geometric Refinement

    Science.gov (United States)

    Hull, P. V.; Tinker, M. L.

    2007-01-01

    Typically, structural topology optimization problems undergo relaxation of certain design parameters to allow the existence of intermediate variable optimum topologies. Relaxation permits the use of a variety of gradient-based search techniques and has been shown to guarantee the existence of optimal solutions and eliminate mesh dependencies. This Technical Publication (TP) will demonstrate the application of relaxation to a control point discretization of the design workspace for the structural topology optimization process. The control point parameterization with subdivision has been offered as an alternative to the traditional method of discretized finite element design domain. The principle of relaxation demonstrates the increased utility of the control point parameterization. One of the significant results of the relaxation process offered in this TP is that direct manufacturability of the optimized design will be maintained without the need for designer intervention or translation. In addition, it will be shown that relaxation of certain parameters may extend the range of problems that can be addressed; e.g., in permitting limited out-of-plane motion to be included in a path generation problem.

  9. Determination of main geometric parameters of stereo-television equipment for radiation image representation

    International Nuclear Information System (INIS)

    Mamchev, G.V.

    1985-01-01

    Geometric distortions of the three-dimensional image of objects under testing are analyzed, quantitative values of stereovision zone depth, depth resolution are determined. It has been found that the potential depth of stereovision zone in a stereo-television unit should be established according to physiological peculiarities of perception of the observer. Dimensions of the stereovision zone in case of reproduction of orthoscopic images are larger than in case of pseudoscopic imaging at which the degree of geometric deformations of the three-dimensional image is considerably less. The most effective method of increasing the depth resolution of the stereo-X ray television unit consists in increasing the resolution of its separate elements, in the first turn, of the fluorescent screen or image converter

  10. Geometric shape control of thin film ferroelectrics and resulting structures

    Science.gov (United States)

    McKee, Rodney A.; Walker, Frederick J.

    2000-01-01

    A monolithic crystalline structure and a method of making involves a semiconductor substrate, such as silicon, and a ferroelectric film, such as BaTiO.sub.3, overlying the surface of the substrate wherein the atomic layers of the ferroelectric film directly overlie the surface of the substrate. By controlling the geometry of the ferroelectric thin film, either during build-up of the thin film or through appropriate treatment of the thin film adjacent the boundary thereof, the in-plane tensile strain within the ferroelectric film is relieved to the extent necessary to permit the ferroelectric film to be poled out-of-plane, thereby effecting in-plane switching of the polarization of the underlying substrate material. The method of the invention includes the steps involved in effecting a discontinuity of the mechanical restraint at the boundary of the ferroelectric film atop the semiconductor substrate by, for example, either removing material from a ferroelectric film which has already been built upon the substrate, building up a ferroelectric film upon the substrate in a mesa-shaped geometry or inducing the discontinuity at the boundary by ion beam deposition techniques.

  11. Determination of scattering center of multipath signals using geometric optics and Fresnel zone concepts

    Directory of Open Access Journals (Sweden)

    Kamil Yavuz Kapusuz

    2014-06-01

    Full Text Available In this study, a method for determining scattering center (or center of scattering points of a multipath is proposed, provided that the direction of arrival of the multipath is known by the receiver. The method is based on classical electromagnetic wave principles in order to determine scattering center over irregular terrain. Geometrical optics (GO along with Fresnel zone concept is employed, as the receiver, the transmitter positions and irregular terrain data are assumed to be provided. The proposed method could be used at UHF bands, especially, operations of radars and electronic warfare applications.

  12. Determination of Geometric and Kinematical Parameters of Coronal Mass Ejections Using STEREO Data

    Science.gov (United States)

    Fainshtein, V. G.; Tsivileva, D. M.; Kashapova, L. K.

    2010-03-01

    We present a new, relatively simple and fast method to determine true geometric and kinematical CME parameters from simultaneous STEREO A, B observations of CMEs. These parameters are the three-dimensional direction of CME propagation, velocity and acceleration of CME front, CME angular sizes and front position depending on time. The method is based on the assumption that CME shape may be described by a modification of so-called ice-cream cone models. The method has been tested for several CMEs.

  13. Determination of Geometric and Kinematical Parameters of Coronal Mass Ejections Using STEREO Data

    International Nuclear Information System (INIS)

    Fainshtein, V. G.; Tsivileva, D. M.; Kashapova, L. K.

    2010-01-01

    We present a new, relatively simple and fast method to determine true geometric and kinematical CME parameters from simultaneous STEREO A, B observations of CMEs. These parameters are the three-dimensional direction of CME propagation, velocity and acceleration of CME front, CME angular sizes and front position depending on time. The method is based on the assumption that CME shape may be described by a modification of so-called ice-cream cone models. The method has been tested for several CMEs.

  14. Degenerated shell element for geometrically nonlinear analysis of thin-walled piezoelectric active structures

    International Nuclear Information System (INIS)

    Marinković, D; Köppe, H; Gabbert, U

    2008-01-01

    Active piezoelectric thin-walled structures, especially those with a notably higher membrane than bending stiffness, are susceptible to large rotations and transverse deflections. Recent investigations conducted by a number of researchers have shown that the predicted behavior of piezoelectric structures can be significantly influenced by the assumption of large displacements and rotations of the structure, thus demanding a geometrically nonlinear formulation in order to investigate it. This paper offers a degenerated shell element and a simplified formulation that relies on small incremental steps for the geometrically nonlinear analysis of piezoelectric composite structures. A set of purely mechanical static cases is followed by a set of piezoelectric coupled static cases, both demonstrating the applicability of the proposed formulation

  15. Determination of Geometrical REVs Based on Volumetric Fracture Intensity and Statistical Tests

    Directory of Open Access Journals (Sweden)

    Ying Liu

    2018-05-01

    Full Text Available This paper presents a method to estimate a representative element volume (REV of a fractured rock mass based on the volumetric fracture intensity P32 and statistical tests. A 150 m × 80 m × 50 m 3D fracture network model was generated based on field data collected at the Maji dam site by using the rectangular window sampling method. The volumetric fracture intensity P32 of each cube was calculated by varying the cube location in the generated 3D fracture network model and varying the cube side length from 1 to 20 m, and the distribution of the P32 values was described. The size effect and spatial effect of the fractured rock mass were studied; the P32 values from the same cube sizes and different locations were significantly different, and the fluctuation in P32 values clearly decreases as the cube side length increases. In this paper, a new method that comprehensively considers the anisotropy of rock masses, simplicity of calculation and differences between different methods was proposed to estimate the geometrical REV size. The geometrical REV size of the fractured rock mass was determined based on the volumetric fracture intensity P32 and two statistical test methods, namely, the likelihood ratio test and the Wald–Wolfowitz runs test. The results of the two statistical tests were substantially different; critical cube sizes of 13 m and 12 m were estimated by the Wald–Wolfowitz runs test and the likelihood ratio test, respectively. Because the different test methods emphasize different considerations and impact factors, considering a result that these two tests accept, the larger cube size, 13 m, was selected as the geometrical REV size of the fractured rock mass at the Maji dam site in China.

  16. Assessing vertebral fracture risk on volumetric quantitative computed tomography by geometric characterization of trabecular bone structure

    Science.gov (United States)

    Checefsky, Walter A.; Abidin, Anas Z.; Nagarajan, Mahesh B.; Bauer, Jan S.; Baum, Thomas; Wismüller, Axel

    2016-03-01

    The current clinical standard for measuring Bone Mineral Density (BMD) is dual X-ray absorptiometry, however more recently BMD derived from volumetric quantitative computed tomography has been shown to demonstrate a high association with spinal fracture susceptibility. In this study, we propose a method of fracture risk assessment using structural properties of trabecular bone in spinal vertebrae. Experimental data was acquired via axial multi-detector CT (MDCT) from 12 spinal vertebrae specimens using a whole-body 256-row CT scanner with a dedicated calibration phantom. Common image processing methods were used to annotate the trabecular compartment in the vertebral slices creating a circular region of interest (ROI) that excluded cortical bone for each slice. The pixels inside the ROI were converted to values indicative of BMD. High dimensional geometrical features were derived using the scaling index method (SIM) at different radii and scaling factors (SF). The mean BMD values within the ROI were then extracted and used in conjunction with a support vector machine to predict the failure load of the specimens. Prediction performance was measured using the root-mean-square error (RMSE) metric and determined that SIM combined with mean BMD features (RMSE = 0.82 +/- 0.37) outperformed MDCT-measured mean BMD (RMSE = 1.11 +/- 0.33) (p biomechanical strength prediction in vertebrae can be significantly improved through the use of SIM-derived texture features from trabecular bone.

  17. Optimal Layout Design using the Element Connectivity Parameterization Method: Application to Three Dimensional Geometrical Nonlinear Structures

    DEFF Research Database (Denmark)

    Yoon, Gil Ho; Joung, Young Soo; Kim, Yoon Young

    2005-01-01

    The topology design optimization of “three-dimensional geometrically-nonlinear” continuum structures is still a difficult problem not only because of its problem size but also the occurrence of unstable continuum finite elements during the design optimization. To overcome this difficulty, the ele......) stiffness matrix of continuum finite elements. Therefore, any finite element code, including commercial codes, can be readily used for the ECP implementation. The key ideas and characteristics of these methods will be presented in this paper....

  18. Fibre bundles associated with fields of geometric objects and a structure tensor

    International Nuclear Information System (INIS)

    Konderak, J.

    1987-08-01

    A construction of a k th structure tensor of a field of geometric objects is presented here (k is a non-negative integer). For a given field σ we construct a vector bundle H k,2 (σ). The k th structure tensor is defined as a section of H k,2 (σ) generated by the torsion of σ. It is then shown that vanishing of the k th structure tensor is a necessary and sufficient condition for the field to be (k + 1)-flat. (author). 16 refs

  19. Geometric Structure of 3D Spinal Curves: Plane Regions and Connecting Zones

    Science.gov (United States)

    Berthonnaud, E.; Hilmi, R.; Dimnet, J.

    2012-01-01

    This paper presents a new study of the geometric structure of 3D spinal curves. The spine is considered as an heterogeneous beam, compound of vertebrae and intervertebral discs. The spine is modeled as a deformable wire along which vertebrae are beads rotating about the wire. 3D spinal curves are compound of plane regions connected together by zones of transition. The 3D spinal curve is uniquely flexed along the plane regions. The angular offsets between adjacent regions are concentrated at level of the middle zones of transition, so illustrating the heterogeneity of the spinal geometric structure. The plane regions along the 3D spinal curve must satisfy two criteria: (i) a criterion of minimum distance between the curve and the regional plane and (ii) a criterion controlling that the curve is continuously plane at the level of the region. The geometric structure of each 3D spinal curve is characterized by the sizes and orientations of regional planes, by the parameters representing flexed regions and by the sizes and functions of zones of transition. Spinal curves of asymptomatic subjects show three plane regions corresponding to spinal curvatures: lumbar, thoracic and cervical curvatures. In some scoliotic spines, four plane regions may be detected. PMID:25031873

  20. Geometrical parton

    Energy Technology Data Exchange (ETDEWEB)

    Ebata, T [Tohoku Univ., Sendai (Japan). Coll. of General Education

    1976-06-01

    The geometrical distribution inferred from the inelastic cross section is assumed to be proportional to the partial waves. The precocious scaling and the Q/sup 2/-dependence of various quantities are treated from the geometrical point of view. It is shown that the approximate conservation of the orbital angular momentum may be a very practical rule to understand the helicity structure of various hadronic and electromagnetic reactions. The rule can be applied to inclusive reactions as well. The model is also applied to large angle processes. Through the discussion, it is suggested that many peculiar properties of the quark-parton can be ascribed to the geometrical effects.

  1. Determination of tire cross-sectional geometric characteristics from a digitally scanned image

    Science.gov (United States)

    Danielson, Kent T.

    1995-08-01

    A semi-automated procedure is described for the accurate determination of geometrical characteristics using a scanned image of the tire cross-section. The procedure can be useful for cases when CAD drawings are not available or when a description of the actual cured tire is desired. Curves representing the perimeter of the tire cross-section are determined by an edge tracing scheme, and the plyline and cord-end positions are determined by locations of color intensities. The procedure provides an accurate description of the perimeter of the tire cross-section and the locations of plylines and cord-ends. The position, normals, and curvatures of the cross-sectional surface are included in this description. The locations of the plylines provide the necessary information for determining the ply thicknesses and relative position to a reference surface. Finally, the locations of the cord-ends provide a means to calculate the cord-ends per inch (epi). Menu driven software has been developed to facilitate the procedure using the commercial code, PV-Wave by Visual Numerics, Inc., to display the images. From a single user interface, separate modules are executed for image enhancement, curve fitting the edge trace of the cross-sectional perimeter, and determining the plyline and cord-end locations. The code can run on SUN or SGI workstations and requires the use of a mouse to specify options or identify items on the scanned image.

  2. Analysis on the geometrical shape of T-honeycomb structure by finite element method (FEM)

    Science.gov (United States)

    Zain, Fitri; Rosli, Muhamad Farizuan; Effendi, M. S. M.; Abdullah, Mohamad Hariri

    2017-09-01

    Geometric in design is much related with our life. Each of the geometrical structure interacts with each other. The overall shape of an object contains other shape inside, and there shapes create a relationship between each other in space. Besides that, how geometry relates to the function of the object have to be considerate. In this project, the main purpose was to design the geometrical shape of modular furniture with the shrinking of Polyethylene Terephthalate (PET) jointing system that has good strength when applied load on it. But, the goal of this paper is focusing on the analysis of Static Cases by FEM of the hexagonal structure to obtain the strength when load apply on it. The review from the existing product has many information and very helpful to finish this paper. This project focuses on hexagonal shape that distributed to become a shelf inspired by honeycomb structure. It is very natural look and simple in shape and its modular structure more easily to separate and combine. The method discusses on chapter methodology are the method used to analysis the strength when the load applied to the structure. The software used to analysis the structure is Finite Element Method from CATIA V5R21 software. Bending test is done on the jointing part between the edges of the hexagonal shape by using Universal Tensile Machine (UTM). The data obtained have been calculate by bending test formulae and sketch the graph between flexural strains versus flexural stress. The material selection of the furniture is focused on wood. There are three different types of wood such as balsa, pine and oak, while the properties of jointing also be mentioned in this thesis. Hence, the design structural for honeycomb shape already have in the market but this design has main objective which has a good strength that can withstand maximum load and offers more potentials in the form of furniture.

  3. Differential geometric structures of stream functions: incompressible two-dimensional flow and curvatures

    International Nuclear Information System (INIS)

    Yamasaki, K; Iwayama, T; Yajima, T

    2011-01-01

    The Okubo-Weiss field, frequently used for partitioning incompressible two-dimensional (2D) fluids into coherent and incoherent regions, corresponds to the Gaussian curvature of the stream function. Therefore, we consider the differential geometric structures of stream functions and calculate the Gaussian curvatures of some basic flows. We find the following. (I) The vorticity corresponds to the mean curvature of the stream function. Thus, the stream-function surface for an irrotational flow and that for a parallel shear flow correspond to the minimal surface and a developable surface, respectively. (II) The relationship between the coherency and the magnitude of the vorticity is interpreted by the curvatures. (III) Using the Gaussian curvature, stability of single and double point vortex streets is analyzed. The results of this analysis are compared with the well-known linear stability analysis. (IV) Conformal mapping in fluid mechanics is the physical expression of the geometric fact that the sign of the Gaussian curvature does not change in conformal mapping. These findings suggest that the curvatures of stream functions are useful for understanding the geometric structure of an incompressible 2D flow.

  4. Effect of Temperature Change on Geometric Structure of Isolated Mixing Regions in Stirred Vessel

    Directory of Open Access Journals (Sweden)

    Nor Hanizah Shahirudin

    2012-01-01

    Full Text Available The present work experimentally investigated the effect of temperature change on the geometric structure of isolated mixing regions (IMRs in a stirred vessel by the decolorization of fluorescent green dye by acid-base neutralization. A four-bladed Rushton turbine was installed in an unbaffled stirred vessel filled with glycerin as a working fluid. The temperature of working fluid was changed in a stepwise manner from 30°C to a certain fixed value by changing the temperature of the water jacket that the vessel was equipped with. The step temperature change can dramatically reduce the elimination time of IMRs, as compared with a steady temperature operation. During the transient process from an initial state to disappearance of IMR, the IMR showed interesting three-dimensional geometrical changes, that are, simple torus with single filament, simple torus without filaments, a combination of crescent shape and circular tori, and doubly entangled torus.

  5. A toric varieties approach to geometrical structure of multi partite states

    International Nuclear Information System (INIS)

    Heydari, Hoshang

    2010-01-01

    We investigate the geometrical structures of multipartite states based on construction of toric varieties. In particular, we describe pure quantum systems in terms of affine toric varieties and projective embedding of these varieties in complex projective spaces. We show that a quantum system can be corresponds to a toric variety of a fan which is constructed by gluing together affine toric varieties of polytopes. Moreover, we show that the projective toric varieties are the spaces of separable multipartite quantum states. The construction is a generalization of the complex multi-projective Segre variety. Our construction suggests a systematic way of looking at the structures of multipartite quantum systems.

  6. Study on structural failure of RPV with geometric discontinuity under severe accident

    Energy Technology Data Exchange (ETDEWEB)

    Mao, J.F., E-mail: jianfeng-mao@163.com [Institute of Process Equipment and Control Engineering, Zhejiang University of Technology, Hangzhou, Zhejiang 310032 (China); Engineering Research Center of Process Equipment and Re-manufacturing, Ministry of Education (China); Zhu, J.W. [Institute of Process Equipment and Control Engineering, Zhejiang University of Technology, Hangzhou, Zhejiang 310032 (China); Department of Mechanical and Electrical engineering, Huzhou Vocational & Technical College Huzhou, Zhejiang 313000 (China); Bao, S.Y., E-mail: bsy@zjut.edu.cn [Institute of Process Equipment and Control Engineering, Zhejiang University of Technology, Hangzhou, Zhejiang 310032 (China); Engineering Research Center of Process Equipment and Re-manufacturing, Ministry of Education (China); Luo, L.J. [Institute of Process Equipment and Control Engineering, Zhejiang University of Technology, Hangzhou, Zhejiang 310032 (China); Gao, Z.L. [Institute of Process Equipment and Control Engineering, Zhejiang University of Technology, Hangzhou, Zhejiang 310032 (China); Engineering Research Center of Process Equipment and Re-manufacturing, Ministry of Education (China)

    2016-10-15

    Highlights: • The RPV failure is investigated in depth under severe accident. • The creep and plastic damage are the major contributor to RPV failure. • A elastic core is found at the midpoint of the highly-eroded region. • Weakest location has some ‘accommodating’ quality to prevent ductile tearing. • The internal pressure is critical for the determination of structural failure. - Abstract: A severe accident management strategy known as ‘in-vessel retention (IVR)’ is widely adopted in most of advanced nuclear power plants. The IVR mitigation is assumed to be able to arrest the degraded melting core and maintain the structural integrity of reactor pressure vessel (RPV) within a prescribed period of time. This traditional concept of IVR without consideration of internal pressure effect wasn’t challenged until the occurrence of Fukushima accident on 2011, which showed that the structural behavior had not been appropriately assessed, and a certain pressure (up to 8.0 MPa) still existed inside the RPV. Accordingly, the paper tries to address the related issue on whether lower head (LH) integrity can be maintained, when the LH is subjected to the thermal-mechanical loads created during such a severe accident. Because of the presence of the high temperature melt (∼1300 °C) on the inside of RPV, some local material is melted down to create a unique RPV with geometric discontinuity, while the outside of RPV submerged in cavity water will remain in nucleate boiling (at ∼150 °C). Therefore, the failure mechanisms of RPV can span a wide range of structural behaviors, such as melt-through, creep damage, plastic yielding as well as thermal expansion. Through meticulous investigation, it is found that the RPV failure is mainly caused by creep and plasticity, especially for the inside of highly-eroded region. The elastic core (or layer) is found to exist in the proximity of mid-section of the highly-eroded wall. However, the elastic core is squeezed into

  7. Sampling theorem for geometric moment determination and its application to a laser beam position detector.

    Science.gov (United States)

    Loce, R P; Jodoin, R E

    1990-09-10

    Using the tools of Fourier analysis, a sampling requirement is derived that assures that sufficient information is contained within the samples of a distribution to calculate accurately geometric moments of that distribution. The derivation follows the standard textbook derivation of the Whittaker-Shannon sampling theorem, which is used for reconstruction, but further insight leads to a coarser minimum sampling interval for moment determination. The need for fewer samples to determine moments agrees with intuition since less information should be required to determine a characteristic of a distribution compared with that required to construct the distribution. A formula for calculation of the moments from these samples is also derived. A numerical analysis is performed to quantify the accuracy of the calculated first moment for practical nonideal sampling conditions. The theory is applied to a high speed laser beam position detector, which uses the normalized first moment to measure raster line positional accuracy in a laser printer. The effects of the laser irradiance profile, sampling aperture, number of samples acquired, quantization, and noise are taken into account.

  8. Effect of varying geometrical parameters of trapezoidal corrugated-core sandwich structure

    Directory of Open Access Journals (Sweden)

    Zaid N.Z.M.

    2017-01-01

    Full Text Available Sandwich structure is an attractive alternative that increasingly used in the transportation and aerospace industry. Corrugated-core with trapezoidal shape allows enhancing the damage resistance to the sandwich structure, but on the other hand, it changes the structural response of the sandwich structure. The aim of this paper is to study the effect of varying geometrical parameters of trapezoidal corrugated-core sandwich structure under compression loading. The corrugated-core specimen was fabricated using press technique, following the shape of trapezoidal shape. Two different materials were used in the study, glass fibre reinforced plastic (GFRP and carbon fibre reinforced plastic (CFRP. The result shows that the mechanical properties of the core in compression loading are sensitive to the variation of a number of unit cells and the core thickness.

  9. Online measurement for geometrical parameters of wheel set based on structure light and CUDA parallel processing

    Science.gov (United States)

    Wu, Kaihua; Shao, Zhencheng; Chen, Nian; Wang, Wenjie

    2018-01-01

    The wearing degree of the wheel set tread is one of the main factors that influence the safety and stability of running train. Geometrical parameters mainly include flange thickness and flange height. Line structure laser light was projected on the wheel tread surface. The geometrical parameters can be deduced from the profile image. An online image acquisition system was designed based on asynchronous reset of CCD and CUDA parallel processing unit. The image acquisition was fulfilled by hardware interrupt mode. A high efficiency parallel segmentation algorithm based on CUDA was proposed. The algorithm firstly divides the image into smaller squares, and extracts the squares of the target by fusion of k_means and STING clustering image segmentation algorithm. Segmentation time is less than 0.97ms. A considerable acceleration ratio compared with the CPU serial calculation was obtained, which greatly improved the real-time image processing capacity. When wheel set was running in a limited speed, the system placed alone railway line can measure the geometrical parameters automatically. The maximum measuring speed is 120km/h.

  10. Determining the direction of a geometrical/optical reference axis in the coordinate system of a triaxial magnetometer sensor

    DEFF Research Database (Denmark)

    Primdahl, Fritz; Brauer, Peter; Merayo, José M.G.

    2002-01-01

    optical or geometrical axes in order to be able to determine the precise orientation of the magnetic coordinate axes in an external reference system. Two methods for determining a reference axis in the sensor coordinates are discussed: (1) using a triaxial coil facility to measure the sensor orientation...

  11. Geometrically frustrated magnetic structures of the heavy-fermion compound CePdAl studied by powder neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Doenni, A.; Fischer, P.; Zolliker, M. [Laboratory for Neutron Scattering, ETH Zuerich and Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Ehlers, G.; Maletta, H. [Hahn Meitner Institute Berlin, Glienicker Strasse 100, D-14092 Berlin (Germany); Kitazawa, H. [National Research Institute for Metals, Tsukuba, Ibaraki 305 (Japan)

    1996-12-09

    The heavy-fermion compound CePdAl with ZrNiAl-type crystal structure (hexagonal space group P6-bar2m) was investigated by powder neutron diffraction. The triangular coordination symmetry of magnetic Ce atoms on site 3f gives rise to geometrical frustration. CePdAl orders below T{sub N} = 2.7 K with an incommensurate antiferromagnetic propagation vector k=[1/2, 0, {tau}], {tau} approx. 0.35, and a longitudinal sine-wave (LSW) modulated spin arrangement. Magnetically ordered moments at Ce(1) and Ce(3) coexist with frustrated disordered moments at Ce(2). The experimentally determined magnetic structure is in agreement with group theoretical symmetry analysis considerations, calculated by the program MODY, which confirm that for Ce(2) an ordered magnetic moment parallel to the magnetically easy c-axis is forbidden by symmetry. Further low-temperature experiments give evidence for a second magnetic phase transition in CePdAl between 0.6 and 1.3 K. Magnetic structures of CePdAl are compared with those of the isostructural compound TbNiAl, where a non-zero ordered magnetic moment for the geometrically frustrated Tb(2) atoms is allowed by symmetry. (author)

  12. Weak form of Stokes-Dirac structures and geometric discretization of port-Hamiltonian systems

    Science.gov (United States)

    Kotyczka, Paul; Maschke, Bernhard; Lefèvre, Laurent

    2018-05-01

    We present the mixed Galerkin discretization of distributed parameter port-Hamiltonian systems. On the prototypical example of hyperbolic systems of two conservation laws in arbitrary spatial dimension, we derive the main contributions: (i) A weak formulation of the underlying geometric (Stokes-Dirac) structure with a segmented boundary according to the causality of the boundary ports. (ii) The geometric approximation of the Stokes-Dirac structure by a finite-dimensional Dirac structure is realized using a mixed Galerkin approach and power-preserving linear maps, which define minimal discrete power variables. (iii) With a consistent approximation of the Hamiltonian, we obtain finite-dimensional port-Hamiltonian state space models. By the degrees of freedom in the power-preserving maps, the resulting family of structure-preserving schemes allows for trade-offs between centered approximations and upwinding. We illustrate the method on the example of Whitney finite elements on a 2D simplicial triangulation and compare the eigenvalue approximation in 1D with a related approach.

  13. Imperfectly geometric shapes of nanograting structures as solar absorbers with superior performance for solar cells.

    Science.gov (United States)

    Nguyen-Huu, Nghia; Cada, Michael; Pištora, Jaromír

    2014-03-10

    The expectation of perfectly geometric shapes of subwavelength grating (SWG) structures such as smoothness of sidewalls and sharp corners and nonexistence of grating defects is not realistic due to micro/nanofabrication processes. This work numerically investigates optical properties of an optimal solar absorber comprising a single-layered silicon (Si) SWG deposited on a finite Si substrate, with a careful consideration given to effects of various types of its imperfect geometry. The absorptance spectra of the solar absorber with different geometric shapes, namely, the grating with attached nanometer-sized features at the top and bottom of sidewalls and periodic defects within four and ten grating periods are investigated comprehensively. It is found that the grating with attached features at the bottom absorbs more energy than both the one at the top and the perfect grating. In addition, it is shown that the grating with defects in each fourth period exhibits the highest average absorptance (91%) compared with that of the grating having defects in each tenth period (89%), the grating with attached features (89%), and the perfect one (86%). Moreover, the results indicate that the absorptance spectrum of the imperfect structures is insensitive to angles of incidence. Furthermore, the absorptance enhancement is clearly demonstrated by computing magnetic field, energy density, and Poynting vector distributions. The results presented in this study prove that imperfect geometries of the nanograting structure display a higher absorptance than the perfect one, and provide such a practical guideline for nanofabrication capabilities necessary to be considered by structure designers.

  14. Nonlinear Thermo-mechanical Finite Element Analysis of Polymer Foam Cored Sandwich Structures including Geometrical and Material Nonlinearity

    DEFF Research Database (Denmark)

    Palleti, Hara Naga Krishna Teja; Thomsen, Ole Thybo; Taher, Siavash Talebi

    In this paper, polymer foam cored sandwich structures with fibre reinforced composite face sheets subjected to combined mechanical and thermal loads will be analysed using the commercial FE code ABAQUS® incorporating both material and geometrical nonlinearity. Large displacements and rotations...

  15. Geometric approach to the design of an imaging probe to evaluate the iridocorneal angle structures

    Science.gov (United States)

    Hong, Xun Jie Jeesmond; V. K., Shinoj; Murukeshan, V. M.; Baskaran, M.; Aung, Tin

    2017-06-01

    Photographic imaging methods allow the tracking of anatomical changes in the iridocorneal angle structures and the monitoring of treatment responses overtime. In this work, we aim to design an imaging probe to evaluate the iridocorneal angle structures using geometrical optics. We first perform an analytical analysis on light propagation from the anterior chamber of the eye to the exterior medium using Snell's law. This is followed by adopting a strategy to achieve uniform near field irradiance, by simplifying the complex non-rotational symmetric irradiance distribution of LEDs tilted at an angle. The optimization is based on the geometric design considerations of an angled circular ring array of 4 LEDs (or a 2 × 2 square LED array). The design equation give insights on variable parameters such as the illumination angle of the LEDs, ring array radius, viewing angle of the LEDs, and the working distance. A micro color CCD video camera that has sufficient resolution to resolve the iridocorneal angle structures at the required working distance is then chosen. The proposed design aspects fulfil the safety requirements recommended by the International Commission on Non-ionizing Radiation Protection.

  16. Light outputs of LED with various refractive indices and geometrical structures of encapsulants

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kyung-Tae [Chosun University, Gwangju (Korea, Republic of); Jo, Kyoung-Woo; Hwang, Jung-Ha; Kwon, Ho-Ki [LG Innotek Co., Ltd., Seoul (Korea, Republic of); Park, Si-Hyun [Yeungnam University, Gyeongsan (Korea, Republic of)

    2010-12-15

    In this paper we present the results of experiments and simulations for the light output power from LEDs for various refractive indices and the geometrical structures of the LED encapsulants. InGaN-based LED chips were fabricated and were bonded in Ag reflector cups within polyphthalamide (PPA) chip carriers; then, encapsulants with various refractive indices and the geometrical structures were fabricated onto them by using a dispensing method. The light output power with the encapsulant was shown to increase with the refractive index of the encapsulant materials in the case of a spherical encapsulant while it decreased in the case of a flat geometry encapsulant. We performed ray tracing simulations for the LED light output and confirmed that the simulation results were consistent with our experimentally measured results. In addition, the light output with the encapsulant rapidly increased with the sidewall angle of the chip carrier in the case of the flat encapsulant while it was not affected by the sidewall angle, remaining constant, in the case of the spherical geometry.

  17. Light outputs of LED with various refractive indices and geometrical structures of encapsulants

    International Nuclear Information System (INIS)

    Kim, Kyung-Tae; Jo, Kyoung-Woo; Hwang, Jung-Ha; Kwon, Ho-Ki; Park, Si-Hyun

    2010-01-01

    In this paper we present the results of experiments and simulations for the light output power from LEDs for various refractive indices and the geometrical structures of the LED encapsulants. InGaN-based LED chips were fabricated and were bonded in Ag reflector cups within polyphthalamide (PPA) chip carriers; then, encapsulants with various refractive indices and the geometrical structures were fabricated onto them by using a dispensing method. The light output power with the encapsulant was shown to increase with the refractive index of the encapsulant materials in the case of a spherical encapsulant while it decreased in the case of a flat geometry encapsulant. We performed ray tracing simulations for the LED light output and confirmed that the simulation results were consistent with our experimentally measured results. In addition, the light output with the encapsulant rapidly increased with the sidewall angle of the chip carrier in the case of the flat encapsulant while it was not affected by the sidewall angle, remaining constant, in the case of the spherical geometry.

  18. α clustering with a hollow structure: Geometrical structure of α clusters from platonic solids to fullerene shape

    Science.gov (United States)

    Tohsaki, Akihiro; Itagaki, Naoyuki

    2018-01-01

    We study α -cluster structure based on the geometric configurations with a microscopic framework, which takes full account of the Pauli principle, and which also employs an effective internucleon force including finite-range three-body terms suitable for microscopic α -cluster models. Here, special attention is focused upon the α clustering with a hollow structure; all the α clusters are put on the surface of a sphere. All the platonic solids (five regular polyhedra) and the fullerene-shaped polyhedron coming from icosahedral structure are considered. Furthermore, two configurations with dual polyhedra, hexahedron-octahedron and dodecahedron-icosahedron, are also scrutinized. When approaching each other from large distances with these symmetries, α clusters create certain local energy pockets. As a consequence, we insist on the possible existence of α clustering with a geometric shape and hollow structure, which is favored from Coulomb energy point of view. Especially, two configurations, that is, dual polyhedra of dodecahedron-icosahedron and fullerene, have a prominent hollow structure compared with the other six configurations.

  19. Geometric structure of chemistry-relevant graphs zigzags and central circuits

    CERN Document Server

    Deza, Michel-Marie; Shtogrin, Mikhail Ivanovitch

    2015-01-01

    The central theme of the present book is zigzags and central-circuits of three- or four-regular plane graphs, which allow a double covering or covering of the edgeset to be obtained. The book presents zigzag and central circuit structures of geometric fullerenes and several other classes of graph of interest in the fields of chemistry and mathematics. It also discusses the symmetries, parameterization and the Goldberg–Coxeter construction for those graphs. It is the first book on this subject, presenting full structure theory of such graphs. While many previous publications only addressed particular questions about selected graphs, this book is based on numerous computations and presents extensive data (tables and figures), as well as algorithmic and computational information. It will be of interest to researchers and students of discrete geometry, mathematical chemistry and combinatorics, as well as to lay mathematicians.

  20. The study of geometric structure of Na films on Cu(110)

    International Nuclear Information System (INIS)

    Zeybek, O.

    2004-01-01

    In order to understand the geometric structure of Na films on Cu( 110) substrate, a couple of surface science techniques have been applied in this study. The thickness of the Na films were calculated using X-ray Photoelectron Spectroscopy data and Mean Free Path. The coverages were compared with the work function changes in this study and other investigations. Sub-monolayer and up to 2 ML thickness of Na films on Cu(110) have been investigated using Low Energy Electron Diffraction (LEED) and Ultra Violet Inverse Photoelectron Spectroscopy. It is found that the (1 x 1) LEED pattern of Cu(110) changes to (1 x 2) with increasing Na coverage up to 1 ML. Af ter 1 ML Na films, LEED shows again (1 x 1) structure

  1. Fluid-structure interaction computations for geometrically resolved rotor simulations using CFD

    DEFF Research Database (Denmark)

    Heinz, Joachim Christian; Sørensen, Niels N.; Zahle, Frederik

    2016-01-01

    fluid dynamics (CFD) solver EllipSys3D. The paper shows that the implemented loose coupling scheme, despite a non-conservative force transfer, maintains a sufficient numerical stability and a second-order time accuracy. The use of a strong coupling is found to be redundant. In a first test case......This paper presents a newly developed high-fidelity fluid–structure interaction simulation tool for geometrically resolved rotor simulations of wind turbines. The tool consists of a partitioned coupling between the structural part of the aero-elastic solver HAWC2 and the finite volume computational......, the newly developed coupling between HAWC2 and EllipSys3D (HAWC2CFD) is utilized to compute the aero-elastic response of the NREL 5-MW reference wind turbine (RWT) under normal operational conditions. A comparison with the low-fidelity but state-of-the-art aero-elastic solver HAWC2 reveals a very good...

  2. Modeling of Surface Geometric Structure State After Integratedformed Milling and Finish Burnishing

    Science.gov (United States)

    Berczyński, Stefan; Grochała, Daniel; Grządziel, Zenon

    2017-06-01

    The article deals with computer-based modeling of burnishing a surface previously milled with a spherical cutter. This method of milling leaves traces, mainly asperities caused by the cutting crossfeed and cutter diameter. The burnishing process - surface plastic treatment - is accompanied by phenomena that take place right in the burnishing ball-milled surface contact zone. The authors present the method for preparing a finite element model and the methodology of tests for the assessment of height parameters of a surface geometrical structure (SGS). In the physical model the workpieces had a cuboidal shape and these dimensions: (width × height × length) 2×1×4.5 mm. As in the process of burnishing a cuboidal workpiece is affected by plastic deformations, the nonlinearities of the milled item were taken into account. The physical model of the process assumed that the burnishing ball would be rolled perpendicularly to milling cutter linear traces. The model tests included the application of three different burnishing forces: 250 N, 500 N and 1000 N. The process modeling featured the contact and pressing of a ball into the workpiece surface till the desired force was attained, then the burnishing ball was rolled along the surface section of 2 mm, and the burnishing force was gradually reduced till the ball left the contact zone. While rolling, the burnishing ball turned by a 23° angle. The cumulative diagrams depict plastic deformations of the modeled surfaces after milling and burnishing with defined force values. The roughness of idealized milled surface was calculated for the physical model under consideration, i.e. in an elementary section between profile peaks spaced at intervals of crossfeed passes, where the milling feed fwm = 0.5 mm. Also, asperities after burnishing were calculated for the same section. The differences of the obtained values fall below 20% of mean values recorded during empirical experiments. The adopted simplification in after

  3. Exploring the relationship between structurally defined geometrical parameters of reinforced concrete beams and the thermal comfort on indoor environment

    DEFF Research Database (Denmark)

    Lee, Daniel Sang-Hoon; Naboni, Emanuele

    2017-01-01

    mass effect (and the implication on thermal comfort) and the given geometrical parameters of exposed soffit reinforced concrete beams are explored. The geometrical parameters of the beams are initially defined in means of structural optimisation. The beams consist of flange and web in likeness of T...... the resultant heat exchange behaviour, and the implication on thermal comfort indoor environment. However, the current paper presents the thermal mass characteristics of one geometrical type. The study is based on results derived from computational fluid dynamics (CFD) analysis, where Rhino 3D is used......The paper presents a research exploring the thermal mass effect of reinforced concrete beams with structurally optimised geometrical forms. Fully exposed concrete soffits in architectural contexts create more than just visual impacts on the indoor climate through their possible interferences...

  4. Framework of collagen type I - vasoactive vessels structuring invariant geometric attractor in cancer tissues: insight into biological magnetic field.

    Directory of Open Access Journals (Sweden)

    Jairo A Díaz

    Full Text Available In a previous research, we have described and documented self-assembly of geometric triangular chiral hexagon crystal-like complex organizations (GTCHC in human pathological tissues. This article documents and gathers insights into the magnetic field in cancer tissues and also how it generates an invariant functional geometric attractor constituted for collider partners in their entangled environment. The need to identify this hierarquic attractor was born out of the concern to understand how the vascular net of these complexes are organized, and to determine if the spiral vascular subpatterns observed adjacent to GTCHC complexes and their assembly are interrelational. The study focuses on cancer tissues and all the macroscopic and microscopic material in which GTCHC complexes are identified, which have been overlooked so far, and are rigorously revised. This revision follows the same parameters that were established in the initial phase of the investigation, but with a new item: the visualization and documentation of external dorsal serous vascular bed areas in spatial correlation with the localization of GTCHC complexes inside the tumors. Following the standard of the electro-optical collision model, we were able to reproduce and replicate collider patterns, that is, pairs of left and right hand spin-spiraled subpatterns, associated with the orientation of the spinning process that can be an expansion or contraction disposition of light particles. Agreement between this model and tumor data is surprisingly close; electromagnetic spiral patterns generated were identical at the spiral vascular arrangement in connection with GTCHC complexes in malignant tumors. These findings suggest that the framework of collagen type 1 - vasoactive vessels that structure geometric attractors in cancer tissues with invariant morphology sets generate collider partners in their magnetic domain with opposite biological behavior. If these principles are incorporated

  5. Correlating electronic and geometric structures of organic films and interfaces by means of synchrotron radiation based techniques

    International Nuclear Information System (INIS)

    Yamane, Hiroyuki

    2013-01-01

    The electronic structure of organic thin films and interfaces plays a crucial role in the performance of optoelectronic devices using organic semiconductors, and is seriously dominated by the geometric film/interface structure due to the anisotropic spatial distribution of molecular orbitals. This paper briefly reviews the recent progress of the examination of correlating electronic structure and geometric structure of archetypal organic semiconductor thin films and interfaces by using spectroscopic experiments with synchrotron radiation such as angle-resolved photoelectron spectroscopy, x-ray absorption spectroscopy, and x-ray standing wave. (author)

  6. Final Report for Geometric Analysis for Data Reduction and Structure Discovery DE-FG02-10ER25983, STRIPES award # DE-SC0004096

    Energy Technology Data Exchange (ETDEWEB)

    Vixie, Kevin R. [Washington State Univ., Pullman, WA (United States)

    2014-11-27

    This is the final report for the project "Geometric Analysis for Data Reduction and Structure Discovery" in which insights and tools from geometric analysis were developed and exploited for their potential to large scale data challenges.

  7. Structural properties of the geometrically frustrated pyrochlore Tb2Ti2O7

    International Nuclear Information System (INIS)

    Han, Sang-Wook; Gardner, Jason S.; Booth, Corwin H.

    2004-01-01

    Although materials that exhibit nearest-neighbor-only antiferromagnetic interactions and geometrical frustration theoretically should not magnetically order in the absence of disorder, few such systems have been observed experimentally. One such system appears to be the pyrochlore Tb 2 Ti 2 O 7 . However, previous structural studies indicated that Tb 2 Ti 2 O 7 is an imperfect pyrochlore. To clarify the situation, we performed neutron powder diffraction (NPD) and x-ray absorption fine structure (XAFS) measurements on samples that were prepared identically to those that show no magnetic order. The NPD measurements show that the long-range structure of Tb 2 Ti 2 O 7 is well ordered with no structural transitions between 4.5 and 600 K. In particular, mean-squared displacements (u 2 's) for each site follow a Debye model with no offsets. No evidence for Tb/Ti site interchange was observed within an upper limit of 2%. Likewise, no excess or deficiency in the oxygen stoichiometry was observed, within an upper limit of 2% of the nominal pyrochlore value. Tb L III and Ti K-edge XAFS measurements from 20-300 K similarly indicate a well-ordered local structure. Other aspects of the structure are considered. We conclude that Tb 2 Ti 2 O 7 has, within experimental error, an ideal, disorder-free pyrochlore lattice, thereby allowing the system to remain in a dynamic, frustrated spin state to the lowest observed temperatures

  8. Stochastic Geometric Network Models for Groups of Functional and Structural Connectomes

    Science.gov (United States)

    Friedman, Eric J.; Landsberg, Adam S.; Owen, Julia P.; Li, Yi-Ou; Mukherjee, Pratik

    2014-01-01

    Structural and functional connectomes are emerging as important instruments in the study of normal brain function and in the development of new biomarkers for a variety of brain disorders. In contrast to single-network studies that presently dominate the (non-connectome) network literature, connectome analyses typically examine groups of empirical networks and then compare these against standard (stochastic) network models. Current practice in connectome studies is to employ stochastic network models derived from social science and engineering contexts as the basis for the comparison. However, these are not necessarily best suited for the analysis of connectomes, which often contain groups of very closely related networks, such as occurs with a set of controls or a set of patients with a specific disorder. This paper studies important extensions of standard stochastic models that make them better adapted for analysis of connectomes, and develops new statistical fitting methodologies that account for inter-subject variations. The extensions explicitly incorporate geometric information about a network based on distances and inter/intra hemispherical asymmetries (to supplement ordinary degree-distribution information), and utilize a stochastic choice of networks' density levels (for fixed threshold networks) to better capture the variance in average connectivity among subjects. The new statistical tools introduced here allow one to compare groups of networks by matching both their average characteristics and the variations among them. A notable finding is that connectomes have high “smallworldness” beyond that arising from geometric and degree considerations alone. PMID:25067815

  9. Optimal geometric structure for nanofluid-cooled microchannel heat sink under various constraint conditions

    International Nuclear Information System (INIS)

    Wang Xiaodong; Bin An; Xu Jinliang

    2013-01-01

    Highlights: ► An inverse geometry optimization method is used to optimize heat sink structure. ► Nanofluid is used as coolant of heat sink. ► Three parameters are simultaneously optimized at various constraint conditions. ► The optimal designs of nanofluid-cooled heat sink are obtained. - Abstract: A numerical model is developed to analyze the flow and heat transfer in nanofluid-cooled microchannel heat sink (MCHS). In the MCHS model, temperature-dependent thermophysical properties are taken into account due to large temperature differences in the MCHS and strong temperature-dependent characteristics of nanofluids, the model is validated by experimental data with good agreement. The simplified conjugate-gradient method is coupled with MCHS model as optimization tool. Three geometric parameters, including channel number, channel aspect ratio, and width ratio of channel to pitch, are simultaneously optimized at fixed inlet volume flow rate, fixed pumping power, and fixed pressure drop as constraint condition, respectively. The optimal designs of MCHS are obtained for various constraint conditions and the effects of inlet volume flow rate, pumping power, and pressure drop on the optimal geometric parameters are discussed.

  10. A network approach to the geometric structure of shallow cloud fields

    Science.gov (United States)

    Glassmeier, F.; Feingold, G.

    2017-12-01

    The representation of shallow clouds and their radiative impact is one of the largest challenges for global climate models. While the bulk properties of cloud fields, including effects of organization, are a very active area of research, the potential of the geometric arrangement of cloud fields for the development of new parameterizations has hardly been explored. Self-organized patterns are particularly evident in the cellular structure of Stratocumulus (Sc) clouds so readily visible in satellite imagery. Inspired by similar patterns in biology and physics, we approach pattern formation in Sc fields from the perspective of natural cellular networks. Our network analysis is based on large-eddy simulations of open- and closed-cell Sc cases. We find the network structure to be neither random nor characteristic to natural convection. It is independent of macroscopic cloud fields properties like the Sc regime (open vs closed) and its typical length scale (boundary layer height). The latter is a consequence of entropy maximization (Lewis's Law with parameter 0.16). The cellular pattern is on average hexagonal, where non-6 sided cells occur according to a neighbor-number distribution variance of about 2. Reflecting the continuously renewing dynamics of Sc fields, large (many-sided) cells tend to neighbor small (few-sided) cells (Aboav-Weaire Law with parameter 0.9). These macroscopic network properties emerge independent of the Sc regime because the different processes governing the evolution of closed as compared to open cells correspond to topologically equivalent network dynamics. By developing a heuristic model, we show that open and closed cell dynamics can both be mimicked by versions of cell division and cell disappearance and are biased towards the expansion of smaller cells. This model offers for the first time a fundamental and universal explanation for the geometric pattern of Sc clouds. It may contribute to the development of advanced Sc parameterizations

  11. Local electronic and geometrical structures of hydrogen-bonded complexes studied by soft X-ray spectroscopy

    International Nuclear Information System (INIS)

    Luo, Y.

    2004-01-01

    Full text: The hydrogen bond is one of the most important forms of intermolecular interactions. It occurs in all-important components of life. However, the electronic structures of hydrogen-bonded complexes in liquid phases have long been difficult to determine due to the lack of proper experimental techniques. In this talk, a recent joint theoretical and experimental effort to understand hydrogen bonding in liquid water and alcohol/water mixtures using synchrotron radiation based soft-X-ray spectroscopy will be presented. The complexity of the liquid systems has made it impossible to interpret the spectra with physical intuition alone. Theoretical simulations have thus played an essential role in understanding the spectra and providing valuable insights on the local geometrical and electronic structures of these liquids. Our study sheds light on a 40-year controversy over what kinds of molecular structures are formed in pure liquid methanol. It also suggests an explanation for the well-known puzzle of why alcohol and water do not mix completely: the system must balance nature's tendency toward greater disorder (entropy) with the molecules' tendency to form hydrogen bonds. The observation of electron sharing and broken hydrogen bonding local structures in liquid water will be presented. The possible use of X-ray spectroscopy to determinate the local arrangements of hydrogen-bonded nanostructures will also been discussed

  12. G{sub 2}-structures and quantization of non-geometric M-theory backgrounds

    Energy Technology Data Exchange (ETDEWEB)

    Kupriyanov, Vladislav G. [Centro de Matemática, Computação e Cognição, Universidade de Federal do ABC,Santo André, SP (Brazil); Tomsk State University,Tomsk (Russian Federation); Szabo, Richard J. [Department of Mathematics, Heriot-Watt University,Colin Maclaurin Building, Riccarton, Edinburgh EH14 4AS (United Kingdom); Maxwell Institute for Mathematical Sciences,Edinburgh (United Kingdom); The Higgs Centre for Theoretical Physics,Edinburgh (United Kingdom)

    2017-02-20

    We describe the quantization of a four-dimensional locally non-geometric M-theory background dual to a twisted three-torus by deriving a phase space star product for deformation quantization of quasi-Poisson brackets related to the nonassociative algebra of octonions. The construction is based on a choice of G{sub 2}-structure which defines a nonassociative deformation of the addition law on the seven-dimensional vector space of Fourier momenta. We demonstrate explicitly that this star product reduces to that of the three-dimensional parabolic constant R-flux model in the contraction of M-theory to string theory, and use it to derive quantum phase space uncertainty relations as well as triproducts for the nonassociative geometry of the four-dimensional configuration space. By extending the G{sub 2}-structure to a Spin(7)-structure, we propose a 3-algebra structure on the full eight-dimensional M2-brane phase space which reduces to the quasi-Poisson algebra after imposing a particular gauge constraint, and whose deformation quantisation simultaneously encompasses both the phase space star products and the configuration space triproducts. We demonstrate how these structures naturally fit in with previous occurences of 3-algebras in M-theory.

  13. Dirac-Fock-Slater calculations on the geometric and electronic structure of neutral and multiply charged C60 fullerenes

    International Nuclear Information System (INIS)

    Bastug, T.; Kuerpick, P.; Meyer, J.; Sepp, W.; Fricke, B.; Rosen, A.

    1997-01-01

    Using a self-consistent relativistic molecular Dirac-Fock-Slater method we have determined the geometric structures and ionization energies of C 60 x t (x=0 endash 7). The lengths of the bonds for the pentagonal edge (single bonds) and the bonds shared by hexagonal rings (double bonds) are found to increase as a function of charge state with an expansion of the cage. The binding energy per atom of C 60 x t (x=0 endash 7) shows a quadratic dependence on the charge state of the C 60 cluster and an extrapolation to higher charge states reveals that C 60 x t should still be bound up to x=13. Charging of the clusters are analyzed using a classical capacitance model and compared with results from other calculations. Calculated ionization potentials are found to increase linearly with the charge while the available experimental data with comparatively big uncertainties indicate a small quadratic dependence. copyright 1997 The American Physical Society

  14. Structural-Geometric Functionalization of the Additively Manufactured Prototype of Biomimetic Multispiked Connecting Ti-Alloy Scaffold for Entirely Noncemented Resurfacing Arthroplasty Endoprostheses

    Directory of Open Access Journals (Sweden)

    Ryszard Uklejewski

    2017-01-01

    Full Text Available The multispiked connecting scaffold (MSC-Scaffold prototype, inspired by the biological system of anchorage of the articular cartilage in the periarticular trabecular bone by means of subchondral bone interdigitations, is the essential innovation in fixation of the bone in resurfacing arthroplasty (RA endoprostheses. The biomimetic MSC‐Scaffold, due to its complex geometric structure, can be manufactured only using additive technology, for example, selective laser melting (SLM. The major purpose of this work is determination of constructional possibilities for the structural-geometric functionalization of SLM‐manufactured MSC‐Scaffold prototype, compensating the reduced ability—due to the SLM technological limitations—to accommodate the ingrowing bone filling the interspike space of the prototype, which is important for the prototype bioengineering design. Confocal microscopy scanning of components of the SLM‐manufactured prototype of total hip resurfacing arthroplasty (THRA endoprosthesis with the MSC‐Scaffold was performed. It was followed by the geometric measurements of a variety of specimens designed as the fragments of the MSC-Scaffold of both THRA endoprosthesis components. The reduced ability to accommodate the ingrowing bone tissue in the SLM‐manufactured prototypes versus that in the corresponding CAD models has been quantitatively determined. Obtained results enabled to establish a way of compensatory structural‐geometric functionalization, allowing the MSC‐Scaffold adequate redesigning and manufacturing in additive SLM technology.

  15. On open questions in the geometric approach to structural learning Bayesian nets

    Czech Academy of Sciences Publication Activity Database

    Studený, Milan; Vomlel, Jiří

    2011-01-01

    Roč. 52, č. 5 (2011), s. 627-640 ISSN 0888-613X. [Workshop on Uncertainty Processing WUPES'09 /8./. Liblice, 19.09.2009-23.09.2009] R&D Projects: GA MŠk(CZ) 1M0572; GA ČR GA201/08/0539; GA ČR GEICC/08/E010 Grant - others:GA MŠk(CZ) 2C06019 Institutional research plan: CEZ:AV0Z10750506 Keywords : structural learning Bayesian nets * standard imset * polytope * geometric neighborhood * differential imset Subject RIV: BA - General Mathematics Impact factor: 1.948, year: 2011 http://library.utia.cas.cz/separaty/2011/MTR/studeny-0358907. pdf

  16. Theoretical study of stability geometrical and electronic structure of (BeHsub(2))sub(n) oligomers

    Energy Technology Data Exchange (ETDEWEB)

    Sukhanov, L P; Boldyrev, A I; Charkin, O P [AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem

    1983-01-01

    The Hartree-Fock-Ruthane method with the Roos-Siegbahn two-exponent basis is used to calculate stability, geometrical and electronic structures of (BeHsub(2))sub(n) oligomers, where n=1, 2, 3, 4 and 6. It is shown that with the growth of oligomerization degree n stability of linear band structure is increased as compared with other configurations including high-coordination volumetric ones. Tendencies in formation with n growth of geometrical, energetic characteristics, electronic structure of (BeHsub(2))sub(n) oligomers of band type are analysed.

  17. Influence of stochastic geometric imperfections on the load-carrying behaviour of thin-walled structures using constrained random fields

    Science.gov (United States)

    Lauterbach, S.; Fina, M.; Wagner, W.

    2018-04-01

    Since structural engineering requires highly developed and optimized structures, the thickness dependency is one of the most controversially debated topics. This paper deals with stability analysis of lightweight thin structures combined with arbitrary geometrical imperfections. Generally known design guidelines only consider imperfections for simple shapes and loading, whereas for complex structures the lower-bound design philosophy still holds. Herein, uncertainties are considered with an empirical knockdown factor representing a lower bound of existing measurements. To fully understand and predict expected bearable loads, numerical investigations are essential, including geometrical imperfections. These are implemented into a stand-alone program code with a stochastic approach to compute random fields as geometric imperfections that are applied to nodes of the finite element mesh of selected structural examples. The stochastic approach uses the Karhunen-Loève expansion for the random field discretization. For this approach, the so-called correlation length l_c controls the random field in a powerful way. This parameter has a major influence on the buckling shape, and also on the stability load. First, the impact of the correlation length is studied for simple structures. Second, since most structures for engineering devices are more complex and combined structures, these are intensively discussed with the focus on constrained random fields for e.g. flange-web-intersections. Specific constraints for those random fields are pointed out with regard to the finite element model. Further, geometrical imperfections vanish where the structure is supported.

  18. Geometric and electronic structures of mono- and di-vacancies in phosphorene.

    Science.gov (United States)

    Hu, Ting; Dong, Jinming

    2015-02-13

    The geometric structures, stabilities and diffusions of the monovacancy (MV) and divacancy (DV) in two-dimensional phosphorene, as well as their influences on their vibrational and electronic properties have been studied by first-principles calculations. Two possible MVs and 14 possible DVs have been found in phosphorene, in which the MV-(5|9) with a pair of pentagon-nonagon is the ground state of MVs, and the DV-(5|8|5) with a pentagon-octagon-pentagon structure is the most stable DV. All 14 DVs could be divided into four basic types based upon their topological structures and transform between different configurations via bond rotations. The diffusion of MV-(5|9) is found to exhibit an anisotropic character, preferring to migrate along the zigzag direction in the same half-layer. The introduction of MV and DV in phosphorene influences its vibrational properties, inducing the localized defect modes, which could be used to distinguish different vacancy structures. The MVs and DVs also have a significant influence on the electronic properties of phosphorene. It is found that the phosphorene with MV-(5|9) is a ferromagnetic semiconductor with the magnetic moment of 1.0 μB and a band gap of about 0.211 eV, while the DV induces a direct-indirect band gap transition. Our calculation results on the MV and DV in phosphorene are important for the promising application of the phosphorene in the nanoelectronics.

  19. Structural properties of the geometrically frustrated pyrochlore Tb2Ti2O7

    Energy Technology Data Exchange (ETDEWEB)

    Han, Sang-Wook; Gardner, Jason S.; Booth, Corwin H.

    2004-06-14

    Although materials that exhibit nearest-neighbor-only antiferromagnetic interactions and geometrical frustration theoretically should not magnetically order in the absence of disorder, few such systems have been observed experimentally. One such system appears to be the pyrochlore Tb{sub 2}Ti{sub 2}O{sub 7}. However, previous structural studies indicated that Tb{sub 2}Ti{sub 2}O{sub 7} is an imperfect pyrochlore. To clarify the situation, we performed neutron powder diffraction (NPD) and x-ray absorption fine structure (XAFS) measurements on samples that were prepared identically to those that show no magnetic order. The NPD measurements show that the long-range structure of Tb{sub 2}Ti{sub 2}O{sub 7} is well ordered with no structural transitions between 4.5 and 600 K. In particular, mean-squared displacements (u{sup 2}'s) for each site follow a Debye model with no offsets. No evidence for Tb/Ti site interchange was observed within an upper limit of 2%. Likewise, no excess or deficiency in the oxygen stoichiometry was observed, within an upper limit of 2% of the nominal pyrochlore value. Tb L{sub III} and Ti K-edge XAFS measurements from 20-300 K similarly indicate a well-ordered local structure. Other aspects of the structure are considered. We conclude that Tb{sub 2}Ti{sub 2}O{sub 7} has, within experimental error, an ideal, disorder-free pyrochlore lattice, thereby allowing the system to remain in a dynamic, frustrated spin state to the lowest observed temperatures.

  20. Crystal structure determination of Efavirenz

    International Nuclear Information System (INIS)

    Popeneciu, Horea; Dumitru, Ristoiu; Tripon, Carmen; Borodi, Gheorghe; Pop, Mihaela Maria

    2015-01-01

    Needle-shaped single crystals of the title compound, C 14 H 9 ClF 3 NO 2 , were obtained from a co-crystallization experiment of Efavirenz with maleic acid in a (1:1) ratio, using methanol as solvent. Crystal structure determination at room temperature revealed a significant anisotropy of the lattice expansion compared to the previously reported low-temperature structure. In both low- and room temperature structures the cyclopropylethynyl fragment in one of the asymmetric unit molecules is disordered. While at low-temperature only one C atom exhibits positional disorder, at room temperature the disorder is present for two C atoms of the cyclopropane ring

  1. Effects of Electrode Distances on Geometric Structure and Electronic Transport Properties of Molecular 4,4'-Bipyridine Junction

    International Nuclear Information System (INIS)

    Li Zongliang; Zou Bin; Wang Chuankui; Luo Yi

    2006-01-01

    Influences of electrode distances on geometric structure of molecule and on electronic transport properties of molecular junctions have been investigated by means of a generalized quantum chemical approach based on the elastic scattering Green's function method. Numerical results show that, for organic molecule 4,4'-bipyridine, the geometric structure of the molecule especially the dihedral angle between the two pyridine rings is sensitive to the distances between the two electrodes. The currents of the molecular junction are taken nonlinearly increase with the increase of the bias. Shortening the distance of the metallic electrodes will result in stronger coupling and larger conductance

  2. Geometrical optics analysis of the structural imperfection of retroreflection corner cubes with a nonlinear conjugate gradient method.

    Science.gov (United States)

    Kim, Hwi; Min, Sung-Wook; Lee, Byoungho

    2008-12-01

    Geometrical optics analysis of the structural imperfection of retroreflection corner cubes is described. In the analysis, a geometrical optics model of six-beam reflection patterns generated by an imperfect retroreflection corner cube is developed, and its structural error extraction is formulated as a nonlinear optimization problem. The nonlinear conjugate gradient method is employed for solving the nonlinear optimization problem, and its detailed implementation is described. The proposed method of analysis is a mathematical basis for the nondestructive optical inspection of imperfectly fabricated retroreflection corner cubes.

  3. DETERMINATION ALGORITHM OF OPTIMAL GEOMETRICAL PARAMETERS FOR COMPONENTS OF FREIGHT CARS ON THE BASIS OF GENERALIZED MATHEMATICAL MODELS

    Directory of Open Access Journals (Sweden)

    O. V. Fomin

    2013-10-01

    Full Text Available Purpose. Presentation of features and example of the use of the offered determination algorithm of optimum geometrical parameters for the components of freight cars on the basis of the generalized mathematical models, which is realized using computer. Methodology. The developed approach to search for optimal geometrical parameters can be described as the determination of optimal decision of the selected set of possible variants. Findings. The presented application example of the offered algorithm proved its operation capacity and efficiency of use. Originality. The determination procedure of optimal geometrical parameters for freight car components on the basis of the generalized mathematical models was formalized in the paper. Practical value. Practical introduction of the research results for universal open cars allows one to reduce container of their design and accordingly to increase the carrying capacity almost by100 kg with the improvement of strength characteristics. Taking into account the mass of their park this will provide a considerable economic effect when producing and operating. The offered approach is oriented to the distribution of the software packages (for example Microsoft Excel, which are used by technical services of the most enterprises, and does not require additional capital investments (acquisitions of the specialized programs and proper technical staff training. This proves the correctness of the research direction. The offered algorithm can be used for the solution of other optimization tasks on the basis of the generalized mathematical models.

  4. Silicene on Ag(1 1 1): Geometric and electronic structures of a new honeycomb material of Si

    Science.gov (United States)

    Takagi, Noriaki; Lin, Chun-Liang; Kawahara, Kazuaki; Minamitani, Emi; Tsukahara, Noriyuki; Kawai, Maki; Arafune, Ryuichi

    2015-02-01

    Silicene, a two-dimensional honeycomb sheet consisting of Si atoms, has attracted much attention as a new low-dimensional material because it gains various fascinating characteristics originating from the combination of Dirac fermion features with spin-orbit coupling. The novel properties such as the quantum spin Hall effect and the compatibility with the current Si device technologies have fueled competition to realize the silicene. This review article focuses on the geometric and electronic structures of silicene grown on Ag(1 1 1) investigated by scanning tunneling microcopy (STM), low energy electron diffraction (LEED) and density functional theory (DFT) calculations. The silicene on Ag(1 1 1) takes locally-buckled structure in which the Si atoms are displaced perpendicularly to the basal plane. As a result, several superstructures such as 4 × 4,√{ 13 } ×√{ 13 } R 13.9 °, 4 /√{ 3 } × 4 /√{ 3 } , and etc. emerge. The atomic arrangement of the 4 × 4 silicene has been determined by STM, DFT calculations and LEED dynamical analysis, while the other superstructures remain to be fully-resolved. In the 4 × 4 silicene, Si atoms are arranged to form a buckled honeycomb structure where six Si atoms of 18 Si atoms in the unit cell are displaced vertically. The displacements lead to the vertical shift of the substrate Ag atoms, indicating the non-negligible coupling at the interface between the silicene layer and the substrate. The interface coupling significantly modifies the electronic structure of the 4 × 4 silicene. No Landau level sequences were observed by scanning tunneling spectroscopy (STS) with magnetic fields applied perpendicularly to the sample surface. The DFT calculations showed that the π and π∗ bands derived from the Si 3pz are hybridized with the Ag electronic states, leading to the drastic modification in the band structure and then the absence of Dirac fermion features together with the two-dimensionality in the electronic states

  5. Structural determination of organic compounds

    International Nuclear Information System (INIS)

    Kintzinger, J.P.

    1991-01-01

    This paper reports that the current methods available in high-field NMR spectroscopy are such that the tridimensional structure determination of any rigid molecule containing only carbon and hydrogen atoms may be achieved. The connectivities between carbon-carbon, carbon-hydrogen, and hydrogen-hydrogen atoms are determined by multipulse and two-dimensional (2D) experiments. These connectivity patterns or maps allow a step-by-step reconstruction of the molecular structures. From the carbon-carbon connectivity map, the carbon framework of the molecule is obtained, whereas the carbon-hydrogen pattern allows determination of the positions of the hydrogen atoms on their corresponding carbon atoms. High-field spectrometers are then necessary to remove fortuitous degeneracy and to reduce the proton spectra to a nearly first-order one, allowing an easy measurement of the chemical shifts and the coupling constants

  6. Designing of self-deploying origami structures using geometrically misaligned crease patterns.

    Science.gov (United States)

    Saito, Kazuya; Tsukahara, Akira; Okabe, Yoji

    2016-01-01

    Usually, origami-based morphing structures are designed on the premise of 'rigid folding', i.e. the facets and fold lines of origami can be replaced with rigid panels and ideal hinges, respectively. From a structural mechanics viewpoint, some rigid-foldable origami models are overconstrained and have negative degrees of freedom (d.f.). In these cases, the singularity in crease patterns guarantees their rigid foldability. This study presents a new method for designing self-deploying origami using the geometrically misaligned creases. In this method, some facets are replaced by 'holes' such that the systems become a 1-d.f. mechanism. These perforated origami models can be folded and unfolded similar to rigid-foldable (without misalignment) models because of their d.f. focusing on the removed facets, the holes will deform according to the motion of the frame of the remaining parts. In the proposed method, these holes are filled with elastic parts and store elastic energy for self-deployment. First, a new extended rigid-folding simulation technique is proposed to estimate the deformation of the holes. Next, the proposed method is applied on arbitrary-size quadrilateral mesh origami. Finally, by using the finite-element method, the authors conduct numerical simulations and confirm the deployment capabilities of the models.

  7. Local electronic and geometric structures of silicon atoms implanted in graphite

    International Nuclear Information System (INIS)

    Baba, Yuji; Sekiguchi, Tetsuhiro; Shimoyama, Iwao

    2002-01-01

    Low-energy Si + ions were implanted in highly oriented pyrolitic graphite (HOPG) up to 1% of surface atomic concentration, and the local electronic and geometric structures around the silicon atoms were in situ investigated by means of the Si K-edge X-ray absorption near-edge structure (XANES) and X-ray photoelectron spectroscopy using linearly polarized synchrotron radiation. The resonance peak appeared at 1839.5 eV in the Si K-edge XANES spectra for Si + -implanted HOPG. This energy is lower than those of the Si 1s→σ * resonance peaks in any other Si-containing materials. The intensity of the resonance peak showed strong polarization dependence, which suggests that the final state orbitals around the implanted Si atoms have π * -like character. It is concluded that the σ-type Si-C bonds produced by the Si + -ion implantation are nearly parallel to the graphite plane, and Si x C phase forms two-dimensionally spread graphite-like layer with sp 2 bonds

  8. Supramolecular structures in N-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers.

    Science.gov (United States)

    Wardell, Solange M S V; de Souza, Marcus V N; Wardell, James L; Low, John N; Glidewell, Christopher

    2007-12-01

    Sixteen N-isonicotinoyl arylaldehydehydrazones, NC(5)H(4)CONHN=CHC(6)H(4)R, have been studied and the structures of 14 of them have been determined, including the unsubstituted parent compound with R = H, and the complete sets of 2-, 3- and 4-substituted geometric isomers for R = F, Br and OMe, and two of the three isomers for R = Cl and OEt. The 2-chloro and 3-chloro derivatives are isostructural with the corresponding bromo isomers, and all compounds contain trans amide groups apart from the isostructural pair where R = 2-Cl and 2-Br, which contain cis amide groups. The structures exhibit a wide range of direction-specific intermolecular interactions, including eight types of hydrogen bonds, N-H...N, N-H...O, O-H...O, O-H...N, C-H...N, C-H...O, C-H...pi(arene) and C-H...pi(pyridyl), as well as pi...pi stacking interactions. The structures exhibit a very broad range of combinations of these interactions: the resulting hydrogen-bonded supramolecular structures range from one-dimensional when R = 2-F, 2-OMe or 2-OEt, via two-dimensional when R = 4-F, 3-Cl, 3-Br, 4-OMe or 3-OEt, to three-dimensional when R = H, 3-F, 2-Cl, 2-Br, 4-Br or 3-OMe. Minor changes in either the identity of the substituent or its location can lead to substantial changes in the pattern of supramolecular aggregation, posing significant problems of predictability. The new structures are compared with the recently published structures of the isomeric series having R = NO(2), with several monosubstituted analogues containing 2-pyridyl or 3-pyridyl units rather than 4-pyridyl, and with a number of examples having two or three substituents in the aryl ring: some 30 structures in all are discussed.

  9. Geometric structures of thin film: Pt on Pd(110) and NiO on Ni(100)

    Energy Technology Data Exchange (ETDEWEB)

    Warren, Oden L. [Iowa State Univ., Ames, IA (United States)

    1993-07-01

    This thesis is divided into 3 papers: dynamical low-energy electron- diffraction investigation of lateral displacements in topmost layer of Pd(110); determination of (1x1) and (1x2) structures of Pt thin films on Pd(110) by dynamical low-energy electron-diffraction analysis; and structural determination of a NiO(111) film on Ni(100) by dynamical low-energy electron-diffraction analysis.

  10. Cell volume and geometric parameters determination in living cells using confocal microscopy and 3D reconstruction

    OpenAIRE

    sprotocols

    2015-01-01

    Authors: David Hevia, Aida Rodriguez-Garcia, Marta Alonso-Gervós, Isabel Quirós-González, Henar M Cimadevilla, Carmen Gómez-Cordovés, Rosa M Sainz & Juan C Mayo ### Abstract The protocol reported here describes a simple, easy, fast and reproducible method aimed to know the geometric parameters of living cells based on confocal laser scanning microscopy combined with 3D reconstruction software. Briefly, the method is based on intrinsic fluorescence properties of acridine orange (AO), a...

  11. Mechanical and geometric controls on the structural evolution of pit crater and caldera subsidence

    Science.gov (United States)

    Holohan, E. P.; SchöPfer, M. P. J.; Walsh, J. J.

    2011-07-01

    Pit craters and calderas are volcanic depressions produced by subsidence of a magma reservoir roof. To identify how geometric and mechanical factors may influence the structural evolution of this subsidence, we used two-dimensional distinct element method numerical models. The reservoir host rock was represented as an assemblage of bonded circular particles that interact according to elastic-frictional laws. Varying particle and bond properties produced a range of bulk material properties characteristic of natural rock masses. Fracturing results when bonds break, once their shear or tensile strength is exceeded. The magma reservoir was represented as a region of nonbonded low-friction particles. Withdrawal of magma was simulated by incrementally reducing the area of the reservoir particles. Resultant gravity-driven failure and subsidence of the reservoir roof were explicitly replicated. Interaction of the roof's strength, Young's modulus, thickness/diameter ratio (T/D), and the reservoir's shape yields a variety of model structures and subsidence styles. In conceptual terms, four end-member subsidence styles developed: (1) "central sagging" favored by low strength and low T/D; (2) "central snapping" favored by high strength, low T/D, and a sill-like reservoir shape; (3) "single central block" favored by low to intermediate strength, high Young's modulus, and intermediate T/D; and (4) "multiple central blocks" favored by high strength, low Young's modulus, and high T/D. Most model realizations incorporated some combination of each style, however. The models provide a geomechanical framework for understanding natural pit crater or caldera structures, as at Nindiri (Nicaragua), Fernandina (Galapagos), Dolomieu (La Reunion), and Miyakejima (Japan).

  12. Centre-containing spiral-geometric structure of the space-time and nonrelativistic relativity of the unit time

    International Nuclear Information System (INIS)

    Shakhazizyan, S.R.

    1987-01-01

    The problem of nonrelativistic dependence of unit length and unit time on the position in the space is considered on the basis of centre-containing spiral-geometric structure of the space-time. The experimental results of variation of the unit time are analyzed which well agree with the requirements of the model proposed. 13 refs.; 12 figs

  13. The strong coupling constant: its theoretical derivation from a geometric approach to hadron structure

    International Nuclear Information System (INIS)

    Recami, E.; Tonin-Zanchin, V.

    1991-01-01

    Since more than a decade, a bi-scale, unified approach to strong and gravitational interactions has been proposed, that uses the geometrical methods of general relativity, and yielded results similar to strong gravity theory's. We fix our attention, in this note, on hadron structure, and show that also the strong interaction strength α s, ordinarily called the (perturbative) coupling-constant square, can be evaluated within our theory, and found to decrease (increase) as the distance r decreases (increases). This yields both the confinement of the hadron constituents for large values of r, and their asymptotic freedom [for small values of r inside the hadron]: in qualitative agreement with the experimental evidence. In other words, our approach leads us, on a purely theoretical ground, to a dependence of α s on r which had been previously found only on phenomenological and heuristical grounds. We expect the above agreement to be also quantitative, on the basis of a few checks performed in this paper, and of further work of ours about calculating meson mass-spectra. (author)

  14. Geometrically and material non-linear analysis of bubble condenser steel structure

    International Nuclear Information System (INIS)

    Gyoergyi, J.; Lenkei, P.

    2003-01-01

    In frame of the project funded by the European Commission (EC) through the Phare and Tacis Programmes experimentally investigate the behaviour of the bubble condenser system (BCS) during phenomena induced by postulated design basis accidents (DBA). The bubble condenser steel structure consists of 12 trays. To enable the Bubble Condenser Test Prototype to be representative of the majority of trays and sections, it was decided to model a typical tray. The test results demonstrate the integrity of the standard tray pressure retaining boundary (side wall, face wall, ceiling and bottom) against a differential pressure (30 kPa). The stability of the side wall and the face wall of tray level 12 was not assured for this differential pressure. The thermal-hydraulic tests demonstrate that the maximum differential pressure across the tray walls in the case of Large Break Loss of Coolant Accident (LBLOCA) is 20 kPa. We have got from the experiences the differential pressure in function of time. The results of the approximate calculations showed the effect of nonlinearly. In case of calculation by FEM model we have done the elastic and linear analyses, and calculated with the geometrically and material non-linearity. (author)

  15. Determining the composition of gold nanoparticles: a compilation of shapes, sizes, and calculations using geometric considerations

    International Nuclear Information System (INIS)

    Mori, Taizo; Hegmann, Torsten

    2016-01-01

    Size, shape, overall composition, and surface functionality largely determine the properties and applications of metal nanoparticles. Aside from well-defined metal clusters, their composition is often estimated assuming a quasi-spherical shape of the nanoparticle core. With decreasing diameter of the assumed circumscribed sphere, particularly in the range of only a few nanometers, the estimated nanoparticle composition increasingly deviates from the real composition, leading to significant discrepancies between anticipated and experimentally observed composition, properties, and characteristics. We here assembled a compendium of tables, models, and equations for thiol-protected gold nanoparticles that will allow experimental scientists to more accurately estimate the composition of their gold nanoparticles using TEM image analysis data. The estimates obtained from following the routines described here will then serve as a guide for further analytical characterization of as-synthesized gold nanoparticles by other bulk (thermal, structural, chemical, and compositional) and surface characterization techniques. While the tables, models, and equations are dedicated to gold nanoparticles, the composition of other metal nanoparticle cores with face-centered cubic lattices can easily be estimated simply by substituting the value for the radius of the metal atom of interest.Graphical abstract

  16. Determining the composition of gold nanoparticles: a compilation of shapes, sizes, and calculations using geometric considerations

    Energy Technology Data Exchange (ETDEWEB)

    Mori, Taizo, E-mail: MORI.Taizo@nims.go.jp; Hegmann, Torsten, E-mail: thegmann@kent.edu [Kent State University, Chemical Physics Interdisciplinary Program, Liquid Crystal Institute (United States)

    2016-10-15

    Size, shape, overall composition, and surface functionality largely determine the properties and applications of metal nanoparticles. Aside from well-defined metal clusters, their composition is often estimated assuming a quasi-spherical shape of the nanoparticle core. With decreasing diameter of the assumed circumscribed sphere, particularly in the range of only a few nanometers, the estimated nanoparticle composition increasingly deviates from the real composition, leading to significant discrepancies between anticipated and experimentally observed composition, properties, and characteristics. We here assembled a compendium of tables, models, and equations for thiol-protected gold nanoparticles that will allow experimental scientists to more accurately estimate the composition of their gold nanoparticles using TEM image analysis data. The estimates obtained from following the routines described here will then serve as a guide for further analytical characterization of as-synthesized gold nanoparticles by other bulk (thermal, structural, chemical, and compositional) and surface characterization techniques. While the tables, models, and equations are dedicated to gold nanoparticles, the composition of other metal nanoparticle cores with face-centered cubic lattices can easily be estimated simply by substituting the value for the radius of the metal atom of interest.Graphical abstract.

  17. Structure determination of enterovirus 71

    Energy Technology Data Exchange (ETDEWEB)

    Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G. (Purdue); (Sentinext)

    2013-02-20

    Enterovirus 71 is a picornavirus that causes hand, foot and mouth disease but may induce fatal neurological illness in infants and young children. Enterovirus 71 crystallized in a body-centered orthorhombic space group with two particles in general orientations in the crystallographic asymmetric unit. Determination of the particle orientations required that the locked rotation function excluded the twofold symmetry axes from the set of icosahedral symmetry operators. This avoided the occurrence of misleading high rotation-function values produced by the alignment of icosahedral and crystallographic twofold axes. Once the orientations and positions of the particles had been established, the structure was solved by molecular replacement and phase extension.

  18. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.

    Science.gov (United States)

    Morgan, W James; Matthews, Devin A; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z; Ruud, Kenneth; Allen, Wesley D; Stanton, John F; Schaefer, Henry F

    2018-03-13

    Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the CCSDTQ/CBS and CCSDT(Q)/CBS equilibrium structure of the S 0 ground state of H 2 CO where excellent agreement is observed with previous work and experimentally derived results. A fourth-order expansion about this CCSDT(Q)/CBS reference geometry using the same level of theory produces an exceptional level of agreement to spectroscopically observed vibrational band origins with a MAE of 0.57 cm -1 . Second-order vibrational perturbation theory (VPT2) and variational discrete variable representation (DVR) results are contrasted and discussed. Vibration-rotation, anharmonicity, and centrifugal distortion constants from the VPT2 analysis are reported and compared to previous work. Additionally, an initial application of a sum-over-states fourth-order vibrational perturbation theory (VPT4) formalism is employed herein, utilizing quintic and sextic derivatives obtained with a recursive algorithmic approach for response theory.

  19. Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl Clusters

    Directory of Open Access Journals (Sweden)

    Yanfei Hu

    2018-04-01

    Full Text Available Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization structure searching method in combination with density functional theory (DFT, the geometrical structures and electronic properties are investigated theoretically for Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl clusters. The PBE0 exchange-correlation functional and the 6-311G(d basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga5B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, molecular orbitals, and total and partial densities of states are discussed, respectively.

  20. DETERMINING THE COMPOSITION OF HIGH TEMPERATURE COMBUSTION PRODUCTS OF FOSSIL FUEL BASED ON VARIATIONAL PRINCIPLES AND GEOMETRIC PROGRAMMING

    Directory of Open Access Journals (Sweden)

    Velibor V Vujović

    2011-01-01

    Full Text Available This paper presents the algorithm and results of a computer program for calculation of complex equilibrium composition for the high temperature fossil fuel combustion products. The method of determining the composition of high temperatures combustion products at the temperatures appearing in the open cycle MHD power generation is given. The determination of combustion product composition is based on minimization of the Gibbs free energy. The number of equations to be solved is reduced by using variational principles and a method of geometric programming and is equal to the sum of the numbers of elements and phases. A short description of the computer program for the calculation of the composition and an example of the results are also given.

  1. Coherent structures and flow topology of transitional separated-reattached flow over two and three dimensional geometrical shapes

    Science.gov (United States)

    Diabil, Hayder Azeez; Li, Xin Kai; Abdalla, Ibrahim Elrayah

    2017-09-01

    Large-scale organized motions (commonly referred to coherent structures) and flow topology of a transitional separated-reattached flow have been visualised and investigated using flow visualisation techniques. Two geometrical shapes including two-dimensional flat plate with rectangular leading edge and three-dimensional square cylinder are chosen to shed a light on the flow topology and present coherent structures of the flow over these shapes. For both geometries and in the early stage of the transition, two-dimensional Kelvin-Helmholtz rolls are formed downstream of the leading edge. They are observed to be twisting around the square cylinder while they stay flat in the case of the two-dimensional flat plate. For both geometrical shapes, the two-dimensional Kelvin-Helmholtz rolls move downstream of the leading edge and they are subjected to distortion to form three-dimensional hairpin structures. The flow topology in the flat plate is different from that in the square cylinder. For the flat plate, there is a merging process by a pairing of the Kelvin-Helmholtz rolls to form a large structure that breaks down directly into many hairpin structures. For the squire cylinder case, the Kelvin-Helmholtz roll evolves topologically to form a hairpin structure. In the squire cylinder case, the reattachment length is much shorter and a forming of the three-dimensional structures is closer to the leading edge than that in the flat plate case.

  2. A novel near real-time laser scanning device for geometrical determination of pleural cavity surface.

    Science.gov (United States)

    Kim, Michele M; Zhu, Timothy C

    2013-02-02

    During HPPH-mediated pleural photodynamic therapy (PDT), it is critical to determine the anatomic geometry of the pleural surface quickly as there may be movement during treatment resulting in changes with the cavity. We have developed a laser scanning device for this purpose, which has the potential to obtain the surface geometry in real-time. A red diode laser with a holographic template to create a pattern and a camera with auto-focusing abilities are used to scan the cavity. In conjunction with a calibration with a known surface, we can use methods of triangulation to reconstruct the surface. Using a chest phantom, we are able to obtain a 360 degree scan of the interior in under 1 minute. The chest phantom scan was compared to an existing CT scan to determine its accuracy. The laser-camera separation can be determined through the calibration with 2mm accuracy. The device is best suited for environments that are on the scale of a chest cavity (between 10cm and 40cm). This technique has the potential to produce cavity geometry in real-time during treatment. This would enable PDT treatment dosage to be determined with greater accuracy. Works are ongoing to build a miniaturized device that moves the light source and camera via a fiber-optics bundle commonly used for endoscopy with increased accuracy.

  3. Geometric recursion

    DEFF Research Database (Denmark)

    Andersen, Jørgen Ellegaard; Borot, Gaëtan; Orantin, Nicolas

    We propose a general theory whose main component are functorial assignments ∑→Ω∑ ∈ E (∑), for a large class of functors E from a certain category of bordered surfaces (∑'s) to a suitable a target category of topological vector spaces. The construction is done by summing appropriate compositions...... as Poisson structures on the moduli space of flat connections. The theory has a wider scope than that and one expects that many functorial objects in low-dimensional geometry and topology should have a GR construction. The geometric recursion has various projections to topological recursion (TR) and we...... in particular show it retrieves all previous variants and applications of TR. We also show that, for any initial data for topological recursion, one can construct initial data for GR with values in Frobenius algebra-valued continuous functions on Teichmueller space, such that the ωg,n of TR are obtained...

  4. ATS drugs molecular structure representation using refined 3D geometric moment invariants

    Czech Academy of Sciences Publication Activity Database

    Pratama, S. F.; Muda, A. K.; Choo, J. H.; Flusser, Jan; Abraham, A.

    2017-01-01

    Roč. 55, č. 10 (2017), s. 1951-1963 ISSN 0259-9791 R&D Projects: GA ČR GA15-16928S Institutional support: RVO:67985556 Keywords : 3D moment invariants * Geometric moment invariants * ATS drugs * Molecular similarity * Molecular descriptors Subject RIV: JD - Computer Applications, Robotics OBOR OECD: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8) Impact factor: 1.308, year: 2016 http://library.utia.cas.cz/separaty/2017/ZOI/flusser-0479217.pdf

  5. Model Study of Wave Overtopping of Marine Structure for a Wide Range of Geometric Parameters

    DEFF Research Database (Denmark)

    Kofoed, Jens Peter

    2000-01-01

    The objective of the study described in this paper is to enable estimation of wave overtopping rates for slopes/ramps given by a wide range of geometric parameters when subjected to varying wave conditions. To achieve this a great number of model tests are carried out in a wave tank using irregul...... 2-D waves. On the basis of the first part of these tests an exponential overtopping expression for a linear slope, including the effect of limited draught and varying slope angle, is presented. The plans for further tests with other slope geometries are described....

  6. DETERMINING GEOMETRIC PARAMETERS OF AGRICULTURAL TREES FROM LASER SCANNING DATA OBTAINED WITH UNMANNED AERIAL VEHICLE

    Directory of Open Access Journals (Sweden)

    E. Hadas

    2018-05-01

    Full Text Available The estimation of dendrometric parameters has become an important issue for agriculture planning and for the efficient management of orchards. Airborne Laser Scanning (ALS data is widely used in forestry and many algorithms for automatic estimation of dendrometric parameters of individual forest trees were developed. Unfortunately, due to significant differences between forest and fruit trees, some contradictions exist against adopting the achievements of forestry science to agricultural studies indiscriminately. In this study we present the methodology to identify individual trees in apple orchard and estimate heights of individual trees, using high-density LiDAR data (3200 points/m2 obtained with Unmanned Aerial Vehicle (UAV equipped with Velodyne HDL32-E sensor. The processing strategy combines the alpha-shape algorithm, principal component analysis (PCA and detection of local minima. The alpha-shape algorithm is used to separate tree rows. In order to separate trees in a single row, we detect local minima on the canopy profile and slice polygons from alpha-shape results. We successfully separated 92 % of trees in the test area. 6 % of trees in orchard were not separated from each other and 2 % were sliced into two polygons. The RMSE of tree heights determined from the point clouds compared to field measurements was equal to 0.09 m, and the correlation coefficient was equal to 0.96. The results confirm the usefulness of LiDAR data from UAV platform in orchard inventory.

  7. Determining Geometric Parameters of Agricultural Trees from Laser Scanning Data Obtained with Unmanned Aerial Vehicle

    Science.gov (United States)

    Hadas, E.; Jozkow, G.; Walicka, A.; Borkowski, A.

    2018-05-01

    The estimation of dendrometric parameters has become an important issue for agriculture planning and for the efficient management of orchards. Airborne Laser Scanning (ALS) data is widely used in forestry and many algorithms for automatic estimation of dendrometric parameters of individual forest trees were developed. Unfortunately, due to significant differences between forest and fruit trees, some contradictions exist against adopting the achievements of forestry science to agricultural studies indiscriminately. In this study we present the methodology to identify individual trees in apple orchard and estimate heights of individual trees, using high-density LiDAR data (3200 points/m2) obtained with Unmanned Aerial Vehicle (UAV) equipped with Velodyne HDL32-E sensor. The processing strategy combines the alpha-shape algorithm, principal component analysis (PCA) and detection of local minima. The alpha-shape algorithm is used to separate tree rows. In order to separate trees in a single row, we detect local minima on the canopy profile and slice polygons from alpha-shape results. We successfully separated 92 % of trees in the test area. 6 % of trees in orchard were not separated from each other and 2 % were sliced into two polygons. The RMSE of tree heights determined from the point clouds compared to field measurements was equal to 0.09 m, and the correlation coefficient was equal to 0.96. The results confirm the usefulness of LiDAR data from UAV platform in orchard inventory.

  8. Comparative Geometrical Analysis of Leucine-Rich Repeat Structures in the Nod-Like and Toll-Like Receptors in Vertebrate Innate Immunity

    Directory of Open Access Journals (Sweden)

    Norio Matsushima

    2015-08-01

    Full Text Available The NOD-like receptors (NLRs and Toll-like receptors (TLRs are pattern recognition receptors that are involved in the innate, pathogen pattern recognition system. The TLR and NLR receptors contain leucine-rich repeats (LRRs that are responsible for ligand interactions. In LRRs short β-strands stack parallel and then the LRRs form a super helical arrangement of repeating structural units (called a coil of solenoids. The structures of the LRR domains of NLRC4, NLRP1, and NLRX1 in NLRs and of TLR1-5, TLR6, TLR8, TLR9 in TLRs have been determined. Here we report nine geometrical parameters that characterize the LRR domains; these include four helical parameters from HELFIT analysis. These nine parameters characterize well the LRR structures in NLRs and TLRs; the LRRs of NLR adopts a right-handed helix. In contrast, the TLR LRRs adopt either a left-handed helix or are nearly flat; RP105 and CD14 also adopt a left-handed helix. This geometrical analysis subdivides TLRs into four groups consisting of TLR3/TLR8/TLR9, TLR1/TLR2/TRR6, TLR4, and TLR5; these correspond to the phylogenetic tree based on amino acid sequences. In the TLRs an ascending lateral surface that consists of loops connecting the β-strand at the C-terminal side is involved in protein, protein/ligand interactions, but not the descending lateral surface on the opposite side.

  9. Geometric and electronic structures of boron(III)-cored dyes tailored by incorporation of heteroatoms into ligands.

    Science.gov (United States)

    Sun, Lin; Zhang, Fan; Wang, Xinyang; Qiu, Feng; Xue, Minzhao; Tregnago, Giulia; Cacialli, Franco; Osella, Silvio; Beljonne, David; Feng, Xinliang

    2015-03-01

    Complexation of a boron atom with a series of bidentate heterocyclic ligands successfully gives rise to corresponding BF2-chelated heteroarenes, which could be considered as novel boron(III)-cored dyes. These dye molecules exhibit planar structures and expanded π-conjugated backbones due to the locked conformation with a boron center. The geometric and electronic structures of these BF2 complexes can be tailored by embedding heteroatoms in the unique modes to form positional isomer and isoelectronic structures. The structure-property relationship is further elucidated by studying the photophysical properties, electrochemical behavior and quantum-chemical calculations. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Composition Feature of the Element Tangent Stiffness Matrix of Geometrically Nonlinear 2D Frame Structures

    Directory of Open Access Journals (Sweden)

    Romanas Karkauskas

    2011-04-01

    Full Text Available The expressions of the finite element method tangent stiffness matrix of geometrically nonlinear constructions are not fully presented in publications. The matrixes of small displacements stiffness are usually presented only. To solve various problems of construction analysis or design and to specify the mode of the real deflection of construction, it is necessary to have a fully described tangent matrix analytical expression. This paper presents a technique of tangent stiffness matrix generation using discrete body total potential energy stationary conditions considering geometrically nonlinear 2D frame element taking account of interelement interaction forces only. The obtained vector-function derivative of internal forces considering nodal displacements is the tangent stiffness matrix. The analytical expressions having nodal displacements of matrixes forming the content of the 2D frame construction element tangent stiffness matrix are presented in the article. The suggested methodology has been checked making symbolical calculations in the medium of MatLAB calculation complex. The analytical expression of the stiffness matrix has been obtained.Article in Lithuanian

  11. A refined element-based Lagrangian shell element for geometrically nonlinear analysis of shell structures

    Directory of Open Access Journals (Sweden)

    Woo-Young Jung

    2015-04-01

    Full Text Available For the solution of geometrically nonlinear analysis of plates and shells, the formulation of a nonlinear nine-node refined first-order shear deformable element-based Lagrangian shell element is presented. Natural co-ordinate-based higher order transverse shear strains are used in present shell element. Using the assumed natural strain method with proper interpolation functions, the present shell element generates neither membrane nor shear locking behavior even when full integration is used in the formulation. Furthermore, a refined first-order shear deformation theory for thin and thick shells, which results in parabolic through-thickness distribution of the transverse shear strains from the formulation based on the third-order shear deformation theory, is proposed. This formulation eliminates the need for shear correction factors in the first-order theory. To avoid difficulties resulting from large increments of the rotations, a scheme of attached reference system is used for the expression of rotations of shell normal. Numerical examples demonstrate that the present element behaves reasonably satisfactorily either for the linear or for geometrically nonlinear analysis of thin and thick plates and shells with large displacement but small strain. Especially, the nonlinear results of slit annular plates with various loads provided the benchmark to test the accuracy of related numerical solutions.

  12. Solution NMR structure determination of proteins revisited

    International Nuclear Information System (INIS)

    Billeter, Martin; Wagner, Gerhard; Wuethrich, Kurt

    2008-01-01

    This 'Perspective' bears on the present state of protein structure determination by NMR in solution. The focus is on a comparison of the infrastructure available for NMR structure determination when compared to protein crystal structure determination by X-ray diffraction. The main conclusion emerges that the unique potential of NMR to generate high resolution data also on dynamics, interactions and conformational equilibria has contributed to a lack of standard procedures for structure determination which would be readily amenable to improved efficiency by automation. To spark renewed discussion on the topic of NMR structure determination of proteins, procedural steps with high potential for improvement are identified

  13. Geometric and Hydrodynamic Characteristics of Three-dimensional Saturated Prefractal Porous Media Determined with Lattice Boltzmann Modeling

    Science.gov (United States)

    Fractal and prefractal geometric models have substantial potential of contributing to the analysis of flow and transport in porous media such as soils and reservoir rocks. In this study, geometric and hydrodynamic parameters of saturated 3D mass and pore-solid prefractal porous media were characteri...

  14. Iron-dextran complex: geometrical structure and magneto-optical features.

    Science.gov (United States)

    Graczykowski, Bartłomiej; Dobek, Andrzej

    2011-11-15

    Molecular mass of the iron-dextran complex (M(w)=1133 kDa), diameter of its particles (∼8.3 nm) and the content of iron ions in the complex core (N(Fe)=6360) were determined by static light scattering, measurements of refractive index increment and the Cotton-Mouton effect in solution. The known number of iron ions permitted the calculation of the permanent magnetic dipole moment value to be μ(Fe)=3.17×10(-18) erg Oe(-1) and the determination of anisotropy of linear magneto-optical polarizabilities components as Δχ=9.2×10(-21) cm(3). Knowing both values and the value of the mean linear optical polarizability α=7.3×10(-20) cm(3), it was possible to show that the total measured CM effect was due to the reorientation of the permanent and the induced magnetic dipole moments of the complex. Analysis of the measured magneto-optical birefringence indicated very small optical anisotropy of linear optical polarizability components, κ(α), which suggested a homogeneous structure of particles of spherical symmetry. Copyright © 2011 Elsevier Inc. All rights reserved.

  15. Origin of the vertebrate body plan via mechanically biased conservation of regular geometrical patterns in the structure of the blastula.

    Science.gov (United States)

    Edelman, David B; McMenamin, Mark; Sheesley, Peter; Pivar, Stuart

    2016-09-01

    We present a plausible account of the origin of the archetypal vertebrate bauplan. We offer a theoretical reconstruction of the geometrically regular structure of the blastula resulting from the sequential subdivision of the egg, followed by mechanical deformations of the blastula in subsequent stages of gastrulation. We suggest that the formation of the vertebrate bauplan during development, as well as fixation of its variants over the course of evolution, have been constrained and guided by global mechanical biases. Arguably, the role of such biases in directing morphology-though all but neglected in previous accounts of both development and macroevolution-is critical to any substantive explanation for the origin of the archetypal vertebrate bauplan. We surmise that the blastula inherently preserves the underlying geometry of the cuboidal array of eight cells produced by the first three cleavages that ultimately define the medial-lateral, dorsal-ventral, and anterior-posterior axes of the future body plan. Through graphical depictions, we demonstrate the formation of principal structures of the vertebrate body via mechanical deformation of predictable geometrical patterns during gastrulation. The descriptive rigor of our model is supported through comparisons with previous characterizations of the embryonic and adult vertebrate bauplane. Though speculative, the model addresses the poignant absence in the literature of any plausible account of the origin of vertebrate morphology. A robust solution to the problem of morphogenesis-currently an elusive goal-will only emerge from consideration of both top-down (e.g., the mechanical constraints and geometric properties considered here) and bottom-up (e.g., molecular and mechano-chemical) influences. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

  16. Molecular structure determination of cyclooctane by Ab Initio and electron diffraction methods in the gas phase

    International Nuclear Information System (INIS)

    Almeida, Wagner B. de

    2000-01-01

    The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase an initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions. (author)

  17. Determination of heat transfer parameters by use of finite integral transform and experimental data for regular geometric shapes

    Science.gov (United States)

    Talaghat, Mohammad Reza; Jokar, Seyyed Mohammad

    2017-12-01

    This article offers a study on estimation of heat transfer parameters (coefficient and thermal diffusivity) using analytical solutions and experimental data for regular geometric shapes (such as infinite slab, infinite cylinder, and sphere). Analytical solutions have a broad use in experimentally determining these parameters. Here, the method of Finite Integral Transform (FIT) was used for solutions of governing differential equations. The temperature change at centerline location of regular shapes was recorded to determine both the thermal diffusivity and heat transfer coefficient. Aluminum and brass were used for testing. Experiments were performed for different conditions such as in a highly agitated water medium ( T = 52 °C) and in air medium ( T = 25 °C). Then, with the known slope of the temperature ratio vs. time curve and thickness of slab or radius of the cylindrical or spherical materials, thermal diffusivity value and heat transfer coefficient may be determined. According to the method presented in this study, the estimated of thermal diffusivity of aluminum and brass is 8.395 × 10-5 and 3.42 × 10-5 for a slab, 8.367 × 10-5 and 3.41 × 10-5 for a cylindrical rod and 8.385 × 10-5 and 3.40 × 10-5 m2/s for a spherical shape, respectively. The results showed there is close agreement between the values estimated here and those already published in the literature. The TAAD% is 0.42 and 0.39 for thermal diffusivity of aluminum and brass, respectively.

  18. Determinants of Glycosaminoglycan (GAG Structure

    Directory of Open Access Journals (Sweden)

    Kristian Prydz

    2015-08-01

    Full Text Available Proteoglycans (PGs are glycosylated proteins of biological importance at cell surfaces, in the extracellular matrix, and in the circulation. PGs are produced and modified by glycosaminoglycan (GAG chains in the secretory pathway of animal cells. The most common GAG attachment site is a serine residue followed by a glycine (-ser-gly-, from which a linker tetrasaccharide extends and may continue as a heparan sulfate, a heparin, a chondroitin sulfate, or a dermatan sulfate GAG chain. Which type of GAG chain becomes attached to the linker tetrasaccharide is influenced by the structure of the protein core, modifications occurring to the linker tetrasaccharide itself, and the biochemical environment of the Golgi apparatus, where GAG polymerization and modification by sulfation and epimerization take place. The same cell type may produce different GAG chains that vary, depending on the extent of epimerization and sulfation. However, it is not known to what extent these differences are caused by compartmental segregation of protein cores en route through the secretory pathway or by differential recruitment of modifying enzymes during synthesis of different PGs. The topic of this review is how different aspects of protein structure, cellular biochemistry, and compartmentalization may influence GAG synthesis.

  19. Evaluation of solution procedures for material and/or geometrically nonlinear structural analysis by the direct stiffness method.

    Science.gov (United States)

    Stricklin, J. A.; Haisler, W. E.; Von Riesemann, W. A.

    1972-01-01

    This paper presents an assessment of the solution procedures available for the analysis of inelastic and/or large deflection structural behavior. A literature survey is given which summarized the contribution of other researchers in the analysis of structural problems exhibiting material nonlinearities and combined geometric-material nonlinearities. Attention is focused at evaluating the available computation and solution techniques. Each of the solution techniques is developed from a common equation of equilibrium in terms of pseudo forces. The solution procedures are applied to circular plates and shells of revolution in an attempt to compare and evaluate each with respect to computational accuracy, economy, and efficiency. Based on the numerical studies, observations and comments are made with regard to the accuracy and economy of each solution technique.

  20. What determines the structures of native folds of proteins?

    International Nuclear Information System (INIS)

    Trovato, Antonio; Hoang, Trinh X; Banavar, Jayanth R; Maritan, Amos; Seno, Flavio

    2005-01-01

    We review a simple physical model (Hoang et al 2004 Proc. Natl Acad. Sci. USA 101 7960, Banavar et al 2004 Phys. Rev. E at press) which captures the essential physico-chemical ingredients that determine protein structure, such as the inherent anisotropy of a chain molecule, the geometrical and energetic constraints placed by hydrogen bonds, sterics, and hydrophobicity. Within this framework, marginally compact conformations resembling the native state folds of proteins emerge as competing minima in the free energy landscape. Here we demonstrate that a hydrophobic-polar (HP) sequence composed of regularly repeated patterns has as its ground state a β-helical structure remarkably similar to a known architecture in the Protein Data Bank

  1. The Impact of the Geometrical Structure of the DNA on Parameters of the Track-Event Theory for Radiation Induced Cell Kill.

    Directory of Open Access Journals (Sweden)

    Uwe Schneider

    Full Text Available When fractionation schemes for hypofractionation and stereotactic body radiotherapy are considered, a reliable cell survival model at high dose is needed for calculating doses of similar biological effectiveness. An alternative to the LQ-model is the track-event theory which is based on the probabilities for one- and two two-track events. A one-track-event (OTE is always represented by at least two simultaneous double strand breaks. A two-track-event (TTE results in one double strand break. Therefore at least two two-track-events on the same or different chromosomes are necessary to produce an event which leads to cell sterilization. It is obvious that the probabilities of OTEs and TTEs must somehow depend on the geometrical structure of the chromatin. In terms of the track-event theory the ratio ε of the probabilities of OTEs and TTEs includes the geometrical dependence and is obtained in this work by simple Monte Carlo simulations.For this work it was assumed that the anchors of loop forming chromatin are most sensitive to radiation induced cell deaths. Therefore two adjacent tetranucleosomes representing the loop anchors were digitized. The probability ratio ε of OTEs and TTEs was factorized into a radiation quality dependent part and a geometrical part: ε = εion ∙ εgeo. εgeo was obtained for two situations, by applying Monte Carlo simulation for DNA on the tetranucleosomes itself and for linker DNA. Low energy electrons were represented by randomly distributed ionizations and high energy electrons by ionizations which were simulated on rays. εion was determined for electrons by using results from nanodosimetric measurements. The calculated ε was compared to the ε obtained from fits of the track event model to 42 sets of experimental human cell survival data.When the two tetranucleosomes are in direct contact and the hits are randomly distributed εgeo and ε are 0.12 and 0.85, respectively. When the hits are simulated on rays

  2. A critical size for emergence of nonbulk electronic and geometric structures in dodecanethiolate-protected Au clusters.

    Science.gov (United States)

    Negishi, Yuichi; Nakazaki, Tafu; Malola, Sami; Takano, Shinjiro; Niihori, Yoshiki; Kurashige, Wataru; Yamazoe, Seiji; Tsukuda, Tatsuya; Häkkinen, Hannu

    2015-01-28

    We report on how the transition from the bulk structure to the cluster-specific structure occurs in n-dodecanethiolate-protected gold clusters, Au(n)(SC12)m. To elucidate this transition, we isolated a series of Au(n)(SC12)m in the n range from 38 to ∼520, containing five newly identified or newly isolated clusters, Au104(SC12)45, Au(∼226)(SC12)(∼76), Au(∼253)(SC12)(∼90), Au(∼356)(SC12)(∼112), and Au(∼520)(SC12)(∼130), using reverse-phase high-performance liquid chromatography. Low-temperature optical absorption spectroscopy, powder X-ray diffractometry, and density functional theory (DFT) calculations revealed that the Au cores of Au144(SC12)60 and smaller clusters have molecular-like electronic structures and non-fcc geometric structures, whereas the structures of the Au cores of larger clusters resemble those of the bulk gold. A new structure model is proposed for Au104(SC12)45 based on combined approach between experiments and DFT calculations.

  3. Geometric analysis

    CERN Document Server

    Bray, Hubert L; Mazzeo, Rafe; Sesum, Natasa

    2015-01-01

    This volume includes expanded versions of the lectures delivered in the Graduate Minicourse portion of the 2013 Park City Mathematics Institute session on Geometric Analysis. The papers give excellent high-level introductions, suitable for graduate students wishing to enter the field and experienced researchers alike, to a range of the most important areas of geometric analysis. These include: the general issue of geometric evolution, with more detailed lectures on Ricci flow and Kähler-Ricci flow, new progress on the analytic aspects of the Willmore equation as well as an introduction to the recent proof of the Willmore conjecture and new directions in min-max theory for geometric variational problems, the current state of the art regarding minimal surfaces in R^3, the role of critical metrics in Riemannian geometry, and the modern perspective on the study of eigenfunctions and eigenvalues for Laplace-Beltrami operators.

  4. Monte Carlo determination of heteroepitaxial misfit structures

    DEFF Research Database (Denmark)

    Baker, J.; Lindgård, Per-Anker

    1996-01-01

    We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison...

  5. Three-dimensional vertical Si nanowire MOS capacitor model structure for the study of electrical versus geometrical Si nanowire characteristics

    Science.gov (United States)

    Hourdakis, E.; Casanova, A.; Larrieu, G.; Nassiopoulou, A. G.

    2018-05-01

    Three-dimensional (3D) Si surface nanostructuring is interesting towards increasing the capacitance density of a metal-oxidesemiconductor (MOS) capacitor, while keeping reduced footprint for miniaturization. Si nanowires (SiNWs) can be used in this respect. With the aim of understanding the electrical versus geometrical characteristics of such capacitors, we fabricated and studied a MOS capacitor with highly ordered arrays of vertical Si nanowires of different lengths and thermal silicon oxide dielectric, in comparison to similar flat MOS capacitors. The high homogeneity and ordering of the SiNWs allowed the determination of the single SiNW capacitance and intrinsic series resistance, as well as other electrical characteristics (density of interface states, flat-band voltage and leakage current) in relation to the geometrical characteristics of the SiNWs. The SiNW capacitors demonstrated increased capacitance density compared to the flat case, while maintaining a cutoff frequency above 1 MHz, much higher than in other reports in the literature. Finally, our model system has been shown to constitute an excellent platform for the study of SiNW capacitors with either grown or deposited dielectrics, as for example high-k dielectrics for further increasing the capacitance density. This will be the subject of future work.

  6. Effect of strain on geometric and electronic structures of graphene on a Ru(0001) surface

    Institute of Scientific and Technical Information of China (English)

    Sun Jia-Tao; Du Shi-Xuan; Xiao Wen-De; Hu Hao; Zhang Yu-Yang; Li Guo; Gao Hong-Jun

    2009-01-01

    The atomic and electronic structures of a graphene monolayer on a Ru(0001) surface under compressive strain are investigated by using first-principles calculations. Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the. absence of the Ru(0001) substrate separately. Considering the strain induced by the lattice mismatch, we optimize the atomic structures and investigate the electronic properties of the graphene. Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N x N superlattice and the substrate. The strain does not induce significant changes in electronic structure. Furthermore, the results calculated in the local density approximation (LDA) are compared with those obtained in the generalized gradient approximation (GGA), showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.

  7. NOBAI: a web server for character coding of geometrical and statistical features in RNA structure

    Science.gov (United States)

    Knudsen, Vegeir; Caetano-Anollés, Gustavo

    2008-01-01

    The Numeration of Objects in Biology: Alignment Inferences (NOBAI) web server provides a web interface to the applications in the NOBAI software package. This software codes topological and thermodynamic information related to the secondary structure of RNA molecules as multi-state phylogenetic characters, builds character matrices directly in NEXUS format and provides sequence randomization options. The web server is an effective tool that facilitates the search for evolutionary history embedded in the structure of functional RNA molecules. The NOBAI web server is accessible at ‘http://www.manet.uiuc.edu/nobai/nobai.php’. This web site is free and open to all users and there is no login requirement. PMID:18448469

  8. Geometrical comparison of two protein structures using Wigner-D functions.

    Science.gov (United States)

    Saberi Fathi, S M; White, Diana T; Tuszynski, Jack A

    2014-10-01

    In this article, we develop a quantitative comparison method for two arbitrary protein structures. This method uses a root-mean-square deviation characterization and employs a series expansion of the protein's shape function in terms of the Wigner-D functions to define a new criterion, which is called a "similarity value." We further demonstrate that the expansion coefficients for the shape function obtained with the help of the Wigner-D functions correspond to structure factors. Our method addresses the common problem of comparing two proteins with different numbers of atoms. We illustrate it with a worked example. © 2014 Wiley Periodicals, Inc.

  9. Influence of geometrical imperfections on the buckling loads and vibrations of fluid structure systems

    International Nuclear Information System (INIS)

    Combescure, A.

    1983-05-01

    The buckling of shells subjected to seismic type of loads is not very well known. To study this type of phenomenon, theoretical and experimental investigations on structures consisting of two shells separed by a thin fluid layer , and submitted to a seismic type of load have been performed. The objectives of these investigations are the following: study coupling between buckling modes vibrations modes and buckling, and the effects of this coupling on the level of pressure; study of the appearance on such structures of dynamic instabilities processes; qualification of computer codes of the CEASEMT system; and, qualification or criticism of the methodology used in the design based on a ''static equivalent'' idea

  10. 3-DIMENSIONAL Geometric Survey and Structural Modelling of the Dome of Pisa Cathedral

    Science.gov (United States)

    Aita, D.; Barsotti, R.; Bennati, S.; Caroti, G.; Piemonte, A.

    2017-02-01

    This paper aims to illustrate the preliminary results of a research project on the dome of Pisa Cathedral (Italy). The final objective of the present research is to achieve a deep understanding of the structural behaviour of the dome, through a detailed knowledge of its geometry and constituent materials, and by taking into account historical and architectural aspects as well. A reliable survey of the dome is the essential starting point for any further investigation and adequate structural modelling. Examination of the status quo on the surveys of the Cathedral dome shows that a detailed survey suitable for structural analysis is in fact lacking. For this reason, high-density and high-precision surveys have been planned, by considering that a different survey output is needed, according both to the type of structural model chosen and purposes to be achieved. Thus, both range-based (laser scanning) and image-based (3D Photogrammetry) survey methodologies have been used. This contribution introduces the first results concerning the shape of the dome derived from surveys. Furthermore, a comparison is made between such survey outputs and those available in the literature.

  11. On the structure of the space of geometric product-form models

    NARCIS (Netherlands)

    Bayer, Nimrod; Boucherie, Richardus J.

    2002-01-01

    This article deals with Markovian models defined on a finite-dimensional discrete state space and possess a stationary state distribution of a product-form. We view the space of such models as a mathematical object and explore its structure. We focus on models on an orthant [script Z]+n, which are

  12. Scaling-based forest structural change detection using an inverted geometric-optical model in the Three Gorges region of China

    NARCIS (Netherlands)

    Zeng, Y.; Schaepman, M.E.; Wu, B.; Clevers, J.G.P.W.; Bregt, A.K.

    2008-01-01

    We use the Li-Strahler geometric-optical model combined with a scaling-based approach to detect forest structural changes in the Three Gorges region of China. The physical-based Li-Strahler model can be inverted to retrieve forest structural properties. One of the main input variables for the

  13. Parametric geometric model and hydrodynamic shape optimization of a flying-wing structure underwater glider

    Science.gov (United States)

    Wang, Zhen-yu; Yu, Jian-cheng; Zhang, Ai-qun; Wang, Ya-xing; Zhao, Wen-tao

    2017-12-01

    Combining high precision numerical analysis methods with optimization algorithms to make a systematic exploration of a design space has become an important topic in the modern design methods. During the design process of an underwater glider's flying-wing structure, a surrogate model is introduced to decrease the computation time for a high precision analysis. By these means, the contradiction between precision and efficiency is solved effectively. Based on the parametric geometry modeling, mesh generation and computational fluid dynamics analysis, a surrogate model is constructed by adopting the design of experiment (DOE) theory to solve the multi-objects design optimization problem of the underwater glider. The procedure of a surrogate model construction is presented, and the Gaussian kernel function is specifically discussed. The Particle Swarm Optimization (PSO) algorithm is applied to hydrodynamic design optimization. The hydrodynamic performance of the optimized flying-wing structure underwater glider increases by 9.1%.

  14. Geometric metamorphosis.

    Science.gov (United States)

    Niethammer, Marc; Hart, Gabriel L; Pace, Danielle F; Vespa, Paul M; Irimia, Andrei; Van Horn, John D; Aylward, Stephen R

    2011-01-01

    Standard image registration methods do not account for changes in image appearance. Hence, metamorphosis approaches have been developed which jointly estimate a space deformation and a change in image appearance to construct a spatio-temporal trajectory smoothly transforming a source to a target image. For standard metamorphosis, geometric changes are not explicitly modeled. We propose a geometric metamorphosis formulation, which explains changes in image appearance by a global deformation, a deformation of a geometric model, and an image composition model. This work is motivated by the clinical challenge of predicting the long-term effects of traumatic brain injuries based on time-series images. This work is also applicable to the quantification of tumor progression (e.g., estimating its infiltrating and displacing components) and predicting chronic blood perfusion changes after stroke. We demonstrate the utility of the method using simulated data as well as scans from a clinical traumatic brain injury patient.

  15. DFT studies for three Cu(II) coordination polymers: Geometrical and electronic structures, g factors and UV-visible spectra

    Science.gov (United States)

    Ding, Chang-Chun; Wu, Shao-Yi; Xu, Yong-Qiang; Wu, Li-Na; Zhang, Li-Juan

    2018-05-01

    This work presents a systematic density functional theory (DFT) study for geometrical and electronic structures, g factors and UV-vis spectra of three Cu(II) coordination polymers (CPs) [Cu(XL)(NO3)2]n (1), {[Cu(XL)(4,4‧-bpy)(NO3)2]•CH3CN}n (2) and {[Cu(XL)3](NO3)2·3.5H2O}n (3) based on the ligand N,N‧-bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxdiimide bi(1,2,4-triazole) (XL) with the linker triazole coordinated with copper to construct the CPs. For three CPs with distinct ligands, the optimized molecular structures with PBE0 hybrid functional and the 6-311g basis set agree well with the corresponding XRD data. Meanwhile, the electronic properties are also analyzed for all the systems. The calculated g factors are found sensitive to the (Hartree-Fock) HF character due to the significant hybridization between copper and ligand orbitals. The calculated UV-visible spectra reveal that the main electronic transitions for CP 1 contain d-d and CT transitions, while those for CPs 2 and 3 largely belong to CT ones. The present CPs seem difficult to adsorb small molecules, e.g., CP 1 with H2O and NO2 exhibit unfavorable adsorption and deformation structures near the Cu2+ site.

  16. Geometric Structure of the Classical Lagrange-d’Alambert Principle and Its Application to Integrable Nonlinear Dynamical Systems

    Directory of Open Access Journals (Sweden)

    Anatolij K. Prykarpatski

    2017-12-01

    Full Text Available The classical Lagrange-d’Alembert principle had a decisive influence on formation of modern analytical mechanics which culminated in modern Hamilton and Poisson mechanics. Being mainly interested in the geometric interpretation of this principle, we devoted our review to its deep relationships to modern Lie-algebraic aspects of the integrability theory of nonlinear heavenly type dynamical systems and its so called Lax-Sato counterpart. We have also analyzed old and recent investigations of the classical M. A. Buhl problem of describing compatible linear vector field equations, its general M.G. Pfeiffer and modern Lax-Sato type special solutions. Especially we analyzed the related Lie-algebraic structures and integrability properties of a very interesting class of nonlinear dynamical systems called the dispersionless heavenly type equations, which were initiated by Plebański and later analyzed in a series of articles. As effective tools the AKS-algebraic and related R -structure schemes are used to study the orbits of the corresponding co-adjoint actions, which are intimately related to the classical Lie-Poisson structures on them. It is demonstrated that their compatibility condition coincides with the corresponding heavenly type equations under consideration. It is also shown that all these equations originate in this way and can be represented as a Lax-Sato compatibility condition for specially constructed loop vector fields on the torus. Typical examples of such heavenly type equations, demonstrating in detail their integrability via the scheme devised herein, are presented.

  17. Structural determinants of students' employability: Influence of ...

    African Journals Online (AJOL)

    Structural determinants of students' employability: Influence of career ... greatest influence on students' employability, followed by decision-making skills, and ... efforts in developing app-ropriate strategies so as to engage undergraduates with ...

  18. Electronic and geometric structure of electro-optically active organic films and associated interfaces

    International Nuclear Information System (INIS)

    Ivanco, J.; Haber, T.; Resel, R.; Netzer, F.P.; Ramsey, M.G.

    2006-01-01

    The electronic and structural properties of sexiphenyl and sexithiophene films grown under ultra-high vacuum conditions on a variety of well-controlled substrate surfaces have been examined. We show that, in contradiction with the general notion, the ionisation potential of the organic films is not a material constant. Considering the variable ionisation potential, the validity of the Schottky-Mott relationship, which expresses a dependence of the band alignment on the substrate work function, is analysed. We also briefly discuss the relevance of the built-in potential behaviour in organic films for the band-bending concept

  19. PSO (Particle Swarm Optimization) for Interpretation of Magnetic Anomalies Caused by Simple Geometrical Structures

    Science.gov (United States)

    Essa, Khalid S.; Elhussein, Mahmoud

    2018-04-01

    A new efficient approach to estimate parameters that controlled the source dimensions from magnetic anomaly profile data in light of PSO algorithm (particle swarm optimization) has been presented. The PSO algorithm has been connected in interpreting the magnetic anomaly profiles data onto a new formula for isolated sources embedded in the subsurface. The model parameters deciphered here are the depth of the body, the amplitude coefficient, the angle of effective magnetization, the shape factor and the horizontal coordinates of the source. The model parameters evaluated by the present technique, generally the depth of the covered structures were observed to be in astounding concurrence with the real parameters. The root mean square (RMS) error is considered as a criterion in estimating the misfit between the observed and computed anomalies. Inversion of noise-free synthetic data, noisy synthetic data which contains different levels of random noise (5, 10, 15 and 20%) as well as multiple structures and in additional two real-field data from USA and Egypt exhibits the viability of the approach. Thus, the final results of the different parameters are matched with those given in the published literature and from geologic results.

  20. Geometric stability and electronic structure of infinite and finite phosphorus atomic chains

    International Nuclear Information System (INIS)

    Qiao Jingsi; Zhou Linwei; Ji Wei

    2017-01-01

    One-dimensional mono- or few-atomic chains were successfully fabricated in a variety of two-dimensional materials, like graphene, BN, and transition metal dichalcogenides, which exhibit striking transport and mechanical properties. However, atomic chains of black phosphorus (BP), an emerging electronic and optoelectronic material, is yet to be investigated. Here, we comprehensively considered the geometry stability of six categories of infinite BP atomic chains, transitions among them, and their electronic structures. These categories include mono- and dual-atomic linear, armchair, and zigzag chains. Each zigzag chain was found to be the most stable in each category with the same chain width. The mono-atomic zigzag chain was predicted as a Dirac semi-metal. In addition, we proposed prototype structures of suspended and supported finite atomic chains. It was found that the zigzag chain is, again, the most stable form and could be transferred from mono-atomic armchair chains. An orientation dependence was revealed for supported armchair chains that they prefer an angle of roughly 35 ° –37 ° perpendicular to the BP edge, corresponding to the [110] direction of the substrate BP sheet. These results may promote successive research on mono- or few-atomic chains of BP and other two-dimensional materials for unveiling their unexplored physical properties. (special topic)

  1. Acoustic leak detection at complicated geometrical structures using fuzzy logic and neural networks

    International Nuclear Information System (INIS)

    Hessel, G.; Schmitt, W.; Weiss, F.P.

    1993-10-01

    An acoustic method based on pattern recognition is being developed. During the learning phase, the localization classifier is trained with sound patterns that are generated with simulated leaks at all locations endangered by leak. The patterns are extracted from the signals of an appropriate sensor array. After training unknown leak positions can be recognized through comparison with the training patterns. The experimental part is performed at an acoustic 1:3 model of the reactor vessel and head and at an original VVER-440 reactor in the former NPP Greifswald. The leaks were simulated at the vessel head using mobile sound sources driven either by compressed air, a piezoelectric transmitter or by a thin metal blade excited through a jet of compressed air. The sound patterns of the simulated leaks are simultaneously detected with an AE-sensor array and with high frequency microphones measuring structure-borne sound and airborne sound, respectively. Pattern classifiers based on Fuzzy Pattern Classification (FPC) and Artificial Neural Networks (ANN) are currently tested for validation of the acoustic emission-sensor array (FPC), leak localization via structure-borne sound (FPC) and the leak localization using microphones (ANN). The initial results show the used classifiers principally to be capable of detecting and locating leaks, but they also show that further investigations are necessary to develop a reliable method applicable at NPPs. (orig./HP)

  2. Study of lipoproteins and arterial intima interaction based on arterial endothelial cells real geometrical structure

    Science.gov (United States)

    Glukhova, O. E.; Kirillova, I. V.; Maslyakova, G. N.; Kossovich, E. L.; Zayarsky, D. A.; Fadeev, A. A.

    2013-02-01

    An original methodology is developed for scanning of the arterial intima morphology using the atomic force microscopy. The probing nanolaboratory NTEGRASpectra (NT-MDT, Russia) was itilized. The pictures of the coronary artery intima topology were obtained with the resolution of 1 nm. The 3D model of the `endothelial cell surface - low density lipoprotein (LDL)' complex was constructed. Using the ANSYS software, the deformation of LDL particle was found as well as the stress distribution at the moment of the macromolecule and endothelial surface collision. The largest normal and tangential stresses are found in the area of LDL interaction with the surface. These stresses are 2.173 and 0.053 kPa, respectively. It was shown that the LDL structure is being highly strained, which leads to the molecule compression and crease. Therefore, one can conclude that at the moment of LDL entering the intercellular hiatus the macromolecule will be suffering the overall deformations and large modification of its structure.

  3. Protein Structure Determination Using Chemical Shifts

    DEFF Research Database (Denmark)

    Christensen, Anders Steen

    is determined using only chemical shifts recorded and assigned through automated processes. The CARMSD to the experimental X-ray for this structure is 1.1. Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100...

  4. A quasi-Bohmian approach for a homogeneous spherical solid body based on its geometric structure

    International Nuclear Information System (INIS)

    Koupaei, Jalaledin Yousefi; Golshani, Mehdi

    2013-01-01

    In this paper we express the space of rotation as a Riemannian space and try to generalize the classical equations of motion of a homogeneous spherical solid body in the domain of quantum mechanics. This is done within Bohm's view of quantum mechanics, but we do not use the Schrödinger equation. Instead, we assume that in addition to the classical potential there is an extra potential and try to obtain it. In doing this, we start from a classical picture based on Hamilton-Jacobi formalism and statistical mechanics but we use an interpretation which is different from the classical one. Then, we introduce a proper action and extremize it. This procedure gives us a mathematical identity for the extra potential that limits its form. The classical mechanics is a trivial solution of this method. In the simplest cases where the extra potential is not a constant, a mathematical identity determines it uniquely. In fact the first nontrivial potential, apart from some constant coefficients which are determined by experiment, is the usual Bohmian quantum potential

  5. Controlling effect of geometrically defined local structural changes on chaotic Hamiltonian systems.

    Science.gov (United States)

    Ben Zion, Yossi; Horwitz, Lawrence

    2010-04-01

    An effective characterization of chaotic conservative Hamiltonian systems in terms of the curvature associated with a Riemannian metric tensor derived from the structure of the Hamiltonian has been extended to a wide class of potential models of standard form through definition of a conformal metric. The geodesic equations reproduce the Hamilton equations of the original potential model through an inverse map in the tangent space. The second covariant derivative of the geodesic deviation in this space generates a dynamical curvature, resulting in (energy-dependent) criteria for unstable behavior different from the usual Lyapunov criteria. We show here that this criterion can be constructively used to modify locally the potential of a chaotic Hamiltonian model in such a way that stable motion is achieved. Since our criterion for instability is local in coordinate space, these results provide a minimal method for achieving control of a chaotic system.

  6. Explaining the MoVO4- photoelectron spectrum: Rationalization of geometric and electronic structure.

    Science.gov (United States)

    Thompson, Lee M; Jarrold, Caroline C; Hratchian, Hrant P

    2017-03-14

    Attempts to reconcile simulated photoelectron spectra of MoVO 4 - clusters are complicated by the presence of very low energy barriers in the potential energy surfaces (PESs) of the lowest energy spin states and isomers. Transition state structures associated with the inversion of terminal oxygen ligands are found to lie below, or close to, the zero point energy of associated modes, which themselves are found to be of low frequency and thus likely to be significantly populated in the experimental characterization. Our simulations make use of Boltzmann averaging over low-energy coordinates and full mapping of the PES to obtain simulations in good agreement with experimental spectra. Furthermore, molecular orbital analysis of accessible final spin states reveals the existence of low energy two-electron transitions in which the final state is obtained from a finite excitation of an electron along with the main photodetachment event. Two-electron transitions are then used to justify the large difference in intensity between different bands present in the photoelectron spectrum. Owing to the general presence of terminal ligands in metal oxide clusters, this study identifies and proposes a solution to issues that are generally encountered when attempting to simulate transition metal cluster photoelectron spectroscopy.

  7. Geometric Bioinspired Networks for Recognition of 2-D and 3-D Low-Level Structures and Transformations.

    Science.gov (United States)

    Bayro-Corrochano, Eduardo; Vazquez-Santacruz, Eduardo; Moya-Sanchez, Eduardo; Castillo-Munis, Efrain

    2016-10-01

    This paper presents the design of radial basis function geometric bioinspired networks and their applications. Until now, the design of neural networks has been inspired by the biological models of neural networks but mostly using vector calculus and linear algebra. However, these designs have never shown the role of geometric computing. The question is how biological neural networks handle complex geometric representations involving Lie group operations like rotations. Even though the actual artificial neural networks are biologically inspired, they are just models which cannot reproduce a plausible biological process. Until now researchers have not shown how, using these models, one can incorporate them into the processing of geometric computing. Here, for the first time in the artificial neural networks domain, we address this issue by designing a kind of geometric RBF using the geometric algebra framework. As a result, using our artificial networks, we show how geometric computing can be carried out by the artificial neural networks. Such geometric neural networks have a great potential in robot vision. This is the most important aspect of this contribution to propose artificial geometric neural networks for challenging tasks in perception and action. In our experimental analysis, we show the applicability of our geometric designs, and present interesting experiments using 2-D data of real images and 3-D screw axis data. In general, our models should be used to process different types of inputs, such as visual cues, touch (texture, elasticity, temperature), taste, and sound. One important task of a perception-action system is to fuse a variety of cues coming from the environment and relate them via a sensor-motor manifold with motor modules to carry out diverse reasoned actions.

  8. Microwave Determination of the Structure of Pyridine

    Energy Technology Data Exchange (ETDEWEB)

    Bak, B.; Hansen, L.; Rastrup-Andersen, J. [Chemical Laboratory of the University of Copenhagen, Copenhagen (Denmark)

    1954-12-15

    2‐, 3‐, and 4‐mono‐deutero‐pyridine have been prepared and the microwave spectra recorded. For each of the isotopic species 11—12 transitions (Q‐ and R‐branch lines) were localized, a number of which could be identified by their Stark effect. For all three species rotational constants of high precision were calculated. The material so provided in connection with known rotational constants for ordinary pyridine is insufficient for a complete determination of the ten geometrical parameters of the molecule. Seven models with a choice of C – H distances close to the correct value (1.075‐1.085 A) were considered one of which was shown to be consistent with electron‐diffraction work and current valence theory. In this model d(N – C(2)) = 1.340±0.005; d(C(2) – C(3)) = 1.390±0.005; d(C(3) – C(4)) = 1.400±0.005 A. The valence angles in the aromatic ring (starting with the C(6) – N – C(2) angle) are: 116° 42′; 124° 00′; 118° 36′; 118° 06′.

  9. 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

  10. Application of complex geometrical optics to determination of thermal, transport, and optical parameters of thin films by the photothermal beam deflection technique.

    Science.gov (United States)

    Korte, Dorota; Franko, Mladen

    2015-01-01

    In this work, complex geometrical optics is, for what we believe is the first time, applied instead of geometrical or wave optics to describe the probe beam interaction with the field of the thermal wave in photothermal beam deflection (photothermal deflection spectroscopy) experiments on thin films. On the basis of this approach the thermal (thermal diffusivity and conductivity), optical (energy band gap), and transport (carrier lifetime) parameters of the semiconductor thin films (pure TiO2, N- and C-doped TiO2, or TiO2/SiO2 composites deposited on a glass or aluminum support) were determined with better accuracy and simultaneously during one measurement. The results are in good agreement with results obtained by the use of other methods and reported in the literature.

  11. Advances on surface structural determination by LEED

    International Nuclear Information System (INIS)

    Soares, Edmar A; De Carvalho, Vagner E; De Castilho, Caio M C

    2011-01-01

    In the last 40 years, low energy electron diffraction (LEED) has proved to be the most reliable quantitative technique for surface structural determination. In this review, recent developments related to the theory that gives support to LEED structural determination are discussed under a critical analysis of the main theoretical approximation-the muffin-tin calculation. The search methodologies aimed at identifying the best matches between theoretical and experimental intensity versus voltage curves are also considered, with the most recent procedures being reviewed in detail. (topical review)

  12. Lidar inelastic multiple-scattering parameters of cirrus particle ensembles determined with geometrical-optics crystal phase functions.

    Science.gov (United States)

    Reichardt, J; Hess, M; Macke, A

    2000-04-20

    Multiple-scattering correction factors for cirrus particle extinction coefficients measured with Raman and high spectral resolution lidars are calculated with a radiative-transfer model. Cirrus particle-ensemble phase functions are computed from single-crystal phase functions derived in a geometrical-optics approximation. Seven crystal types are considered. In cirrus clouds with height-independent particle extinction coefficients the general pattern of the multiple-scattering parameters has a steep onset at cloud base with values of 0.5-0.7 followed by a gradual and monotonic decrease to 0.1-0.2 at cloud top. The larger the scattering particles are, the more gradual is the rate of decrease. Multiple-scattering parameters of complex crystals and of imperfect hexagonal columns and plates can be well approximated by those of projected-area equivalent ice spheres, whereas perfect hexagonal crystals show values as much as 70% higher than those of spheres. The dependencies of the multiple-scattering parameters on cirrus particle spectrum, base height, and geometric depth and on the lidar parameters laser wavelength and receiver field of view, are discussed, and a set of multiple-scattering parameter profiles for the correction of extinction measurements in homogeneous cirrus is provided.

  13. Representing Personal Determinants in Causal Structures.

    Science.gov (United States)

    Bandura, Albert

    1984-01-01

    Responds to Staddon's critique of the author's earlier article and addresses issues raised by Staddon's (1984) alternative models of causality. The author argues that it is not the formalizability of causal processes that is the issue but whether cognitive determinants of behavior are reducible to past stimulus inputs in causal structures.…

  14. 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...

  15. Geometric Rationalization for Freeform Architecture

    KAUST Repository

    Jiang, Caigui

    2016-01-01

    The emergence of freeform architecture provides interesting geometric challenges with regards to the design and manufacturing of large-scale structures. To design these architectural structures, we have to consider two types of constraints. First

  16. C-V and G-V characteristics of ion-implanted MOS structures depending upon the geometrical structure of the implanted region

    International Nuclear Information System (INIS)

    Zohta, Y.

    1977-01-01

    It is found that the capacitance-voltage (C-V) and conductance-voltage (G-V) characteristics of MOS capacitors, into which ions of the opposite conductivity type are implanted, depend strongly upon the geometrical structure of the ion-implanted region. This phenomenon can be analyzed in terms of lateral current flow which connects an inversion layer formed in the ion-implanted region to a surrounding nonimplanted substrate. On the basis of this model, the C-V and G-V characteristics are calculated using a simple equivalent circuit, and general relationships inherent in this model are obtained. MOS capacitors with an ion-implanted layer of different geometries have been prepared to measure their C-V and G-V characteristics. Comparison of experimental measurements with theory substantiates the lateral current flow model

  17. The effect of length scale on the determination of geometrically necessary dislocations via EBSD continuum dislocation microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ruggles, T.J., E-mail: timmyruggs@gmail.com [National Institute of Aerospace, 100 Exploration Way, Hampton, VA 23666 (United States); Department of Mechanical Engineering, Brigham Young University, Provo, UT 84602 (United States); Rampton, T.M. [EDAX Inc., 91 McKee Drive, Mahwah, NJ 07430 (United States); Khosravani, A. [Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Fullwood, D.T. [Department of Mechanical Engineering, Brigham Young University, Provo, UT 84602 (United States)

    2016-05-15

    Electron backscatter diffraction (EBSD) dislocation microscopy is an important, emerging field in metals characterization. Currently, calculation of geometrically necessary dislocation (GND) density is problematic because it has been shown to depend on the step size of the EBSD scan used to investigate the sample. This paper models the change in calculated GND density as a function of step size statistically. The model provides selection criteria for EBSD step size as well as an estimate of the total dislocation content. Evaluation of a heterogeneously deformed tantalum specimen is used to asses the method. - Highlights: • The GND to SSD transition with increasing step size is analytically modeled. • Dislocation density of a microindented tantalum single crystal is measured. • Guidelines for step size selection in EBSD dislocation microscopy are presented.

  18. Validation of geometric measurements of the left atrium and pulmonary veins for analysis of reverse structural remodeling following ablation therapy

    Science.gov (United States)

    Rettmann, M. E.; Holmes, D. R., III; Gunawan, M. S.; Ge, X.; Karwoski, R. A.; Breen, J. F.; Packer, D. L.; Robb, R. A.

    2012-03-01

    Geometric analysis of the left atrium and pulmonary veins is important for studying reverse structural remodeling following cardiac ablation therapy. It has been shown that the left atrium decreases in volume and the pulmonary vein ostia decrease in diameter following ablation therapy. Most analysis techniques, however, require laborious manual tracing of image cross-sections. Pulmonary vein diameters are typically measured at the junction between the left atrium and pulmonary veins, called the pulmonary vein ostia, with manually drawn lines on volume renderings or on image cross-sections. In this work, we describe a technique for making semi-automatic measurements of the left atrium and pulmonary vein ostial diameters from high resolution CT scans and multi-phase datasets. The left atrium and pulmonary veins are segmented from a CT volume using a 3D volume approach and cut planes are interactively positioned to separate the pulmonary veins from the body of the left atrium. The cut plane is also used to compute the pulmonary vein ostial diameter. Validation experiments are presented which demonstrate the ability to repeatedly measure left atrial volume and pulmonary vein diameters from high resolution CT scans, as well as the feasibility of this approach for analyzing dynamic, multi-phase datasets. In the high resolution CT scans the left atrial volume measurements show high repeatability with approximately 4% intra-rater repeatability and 8% inter-rater repeatability. Intra- and inter-rater repeatability for pulmonary vein diameter measurements range from approximately 2 to 4 mm. For the multi-phase CT datasets, differences in left atrial volumes between a standard slice-by-slice approach and the proposed 3D volume approach are small, with percent differences on the order of 3% to 6%.

  19. Simultaneous determination of protein structure and dynamics

    DEFF Research Database (Denmark)

    Lindorff-Larsen, Kresten; Best, Robert B.; DePristo, M. A.

    2005-01-01

    at the atomic level about the structural and dynamical features of proteins-with the ability of molecular dynamics simulations to explore a wide range of protein conformations. We illustrate the method for human ubiquitin in solution and find that there is considerable conformational heterogeneity throughout......We present a protocol for the experimental determination of ensembles of protein conformations that represent simultaneously the native structure and its associated dynamics. The procedure combines the strengths of nuclear magnetic resonance spectroscopy-for obtaining experimental information...... the protein structure. The interior atoms of the protein are tightly packed in each individual conformation that contributes to the ensemble but their overall behaviour can be described as having a significant degree of liquid-like character. The protocol is completely general and should lead to significant...

  20. Pragmatic geometric model evaluation

    Science.gov (United States)

    Pamer, Robert

    2015-04-01

    Quantification of subsurface model reliability is mathematically and technically demanding as there are many different sources of uncertainty and some of the factors can be assessed merely in a subjective way. For many practical applications in industry or risk assessment (e. g. geothermal drilling) a quantitative estimation of possible geometric variations in depth unit is preferred over relative numbers because of cost calculations for different scenarios. The talk gives an overview of several factors that affect the geometry of structural subsurface models that are based upon typical geological survey organization (GSO) data like geological maps, borehole data and conceptually driven construction of subsurface elements (e. g. fault network). Within the context of the trans-European project "GeoMol" uncertainty analysis has to be very pragmatic also because of different data rights, data policies and modelling software between the project partners. In a case study a two-step evaluation methodology for geometric subsurface model uncertainty is being developed. In a first step several models of the same volume of interest have been calculated by omitting successively more and more input data types (seismic constraints, fault network, outcrop data). The positions of the various horizon surfaces are then compared. The procedure is equivalent to comparing data of various levels of detail and therefore structural complexity. This gives a measure of the structural significance of each data set in space and as a consequence areas of geometric complexity are identified. These areas are usually very data sensitive hence geometric variability in between individual data points in these areas is higher than in areas of low structural complexity. Instead of calculating a multitude of different models by varying some input data or parameters as it is done by Monte-Carlo-simulations, the aim of the second step of the evaluation procedure (which is part of the ongoing work) is to

  1. High Resolution Powder Diffraction and Structure Determination

    International Nuclear Information System (INIS)

    Cox, D. E.

    1999-01-01

    It is clear that high-resolution synchrotrons X-ray powder diffraction is a very powerful and convenient tool for material characterization and structure determination. Most investigations to date have been carried out under ambient conditions and have focused on structure solution and refinement. The application of high-resolution techniques to increasingly complex structures will certainly represent an important part of future studies, and it has been seen how ab initio solution of structures with perhaps 100 atoms in the asymmetric unit is within the realms of possibility. However, the ease with which temperature-dependence measurements can be made combined with improvements in the technology of position-sensitive detectors will undoubtedly stimulate precise in situ structural studies of phase transitions and related phenomena. One challenge in this area will be to develop high-resolution techniques for ultra-high pressure investigations in diamond anvil cells. This will require highly focused beams and very precise collimation in front of the cell down to dimensions of 50 (micro)m or less. Anomalous scattering offers many interesting possibilities as well. As a means of enhancing scattering contrast it has applications not only to the determination of cation distribution in mixed systems such as the superconducting oxides discussed in Section 9.5.3, but also to the location of specific cations in partially occupied sites, such as the extra-framework positions in zeolites, for example. Another possible application is to provide phasing information for ab initio structure solution. Finally, the precise determination of f as a function of energy through an absorption edge can provide useful information about cation oxidation states, particularly in conjunction with XANES data. In contrast to many experiments at a synchrotron facility, powder diffraction is a relatively simple and user-friendly technique, and most of the procedures and software for data analysis

  2. Theoretical investigation of geometric structure and relative stability of classical and bridge structures in Hk-1ASiH2+, Hk-1ASiH2 system (A=Li, Na, Be, Mg, B, Al)

    International Nuclear Information System (INIS)

    Zyubin, A.S.; Zyubina, T.S.; Charkin, O.P.; Shlojfer, P.R.

    1990-01-01

    The influence of acceptor properties and structure of L + cation in the series L=Li, B, BeH, BH 2 and Na, Al, MgH, AlH 2 on relative stabilities of classical and bridge isomers in systems L + SiH 2 and LSiH 3 , in which L + cation interacts either with unshared pair Si(L + SiH 2 , LSiH 3 ) or with hydrogen atom (SiH 2 L + , SiH 3 L), have been investigated. Geometric parameters of alternative structures were determined at the level of SCF/3-211*, their relative stabilities were refined in the framework of MP3/6-311*. It is found that in LSiH 2 + ions bridge isomers are less stable than the classical ones, and when acceptor abilities of L + increase, the energy difference between them also increases. In systems LSiH 3 the regularities proved to be more complex and they are determined both by L + acceptor properties and its structure. Reasons for those regularities are discussed

  3. Geometrical determinations of IMRT photon pencil-beam path in radiotherapy wedges and limit divergence angle with the Anisotropic Analytic Algorithm (AAA

    Directory of Open Access Journals (Sweden)

    Francisco Casesnoves

    2014-08-01

    Full Text Available Purpose: Static wedge filters (WF are commonly used in radiation therapy, forward and/or inverse planning. We calculated the exact 2D/3D geometrical pathway of the photon-beam through the usual alloy WF, in order to get a better dose related to the beam intensity attenuation factor(s, after the beam has passed through the WF. The objective was to provide general formulation into the Anisotropic Analytical Algorithm (AAA model coordinates system (depending on collimator/wedge angles that also can be applied to other models. Additionally, second purpose of this study was to develop integral formulation for 3D wedge exponential factor with statistical approximations, with introduction for the limit angle/conformal wedge.Methods: The radiotherapy model used to develop this mathematical task is the classical superposition-convolution algorithm, AAA (developed by Ulmer and Harder. We worked with optimal geometrical approximations to make the computational IMRT calculations quicker/reduce the planning-system time. Analytic geometry/computational-techniques to carry out simulations (for standard wedges are detailed/developed sharply. Integral developments/integral-statistical approximations are explained. Beam-divergence limit Angle for optimal wedge filtration formulas is calculated/sketched, with geometrical approximations. Fundamental trigonometry is used for this purpose.Results: Extent simulation tables for WF of 15º, 30º, 45º, and 60º are shown with errors. As a result, it is possible to determine the best individual treatment dose distribution for each patient. We presented these basic simulations/numerical examples for standard manufacturing WF of straight sloping surface, to check the accuracy/errors of the calculations. Simulations results give low RMS/Relative Error values (formulated for WF of 15º, 30º, 45º, and 60º.Conclusion: We obtained a series of formulas of analytic geometry for WF that can be applied for any particular dose

  4. 3D printed, bio-inspired prototypes and analytical models for structured suture interfaces with geometrically-tuned deformation and failure behavior

    Science.gov (United States)

    Lin, Erica; Li, Yaning; Ortiz, Christine; Boyce, Mary C.

    2014-12-01

    Geometrically structured interfaces in nature possess enhanced, and often surprising, mechanical properties, and provide inspiration for materials design. This paper investigates the mechanics of deformation and failure mechanisms of suture interface designs through analytical models and experiments on 3D printed polymer physical prototypes. Suture waveforms with generalized trapezoidal geometries (trapezoidal, rectangular, anti-trapezoidal, and triangular) are studied and characterized by several important geometric parameters: the presence or absence of a bonded tip region, the tip angle, and the geometry. It is shown that a wide range (in some cases as great as an order of magnitude) in stiffness, strength, and toughness is achievable dependent on tip bonding, tip angle, and geometry. Suture interfaces with a bonded tip region exhibit a higher initial stiffness due to the greater load bearing by the skeletal teeth, a double peak in the stress-strain curve corresponding to the failure of the bonded tip and the failure of the slanted interface region or tooth, respectively, and an additional failure and toughening mechanism due to the failure of the bonded tip. Anti-trapezoidal geometries promote the greatest amplification of properties for suture interfaces with a bonded tip due the large tip interface area. The tip angle and geometry govern the stress distributions in the teeth and the ratio of normal to shear stresses in the interfacial layers, which together determine the failure mechanism of the interface and/or the teeth. Rectangular suture interfaces fail by simple shearing of the interfaces. Trapezoidal and triangular suture interfaces fail by a combination of shear and tensile normal stresses in the interface, leading to plastic deformation, cavitation events, and subsequent stretching of interface ligaments with mostly elastic deformation in the teeth. Anti-trapezoidal suture interfaces with small tip angles have high stress concentrations in the teeth

  5. Geometric and Dosimetric Approach to Determine Probability of Late Cardiac Mortality in Left Tangential Breast Irradiation: Comparison Between Wedged Beams and Field-in-Field Technique

    International Nuclear Information System (INIS)

    Pili, Giorgio; Grimaldi, Luca; Fidanza, Christian; Florio, Elena T.; Petruzzelli, Maria F.; D'Errico, Maria P.; De Tommaso, Cristina; Tramacere, Francesco; Musaio, Francesca; Castagna, Roberta; Francavilla, Maria C.; Gianicolo, Emilio A.L.; Portaluri, Maurizio

    2011-01-01

    Purpose: To evaluate the probability of late cardiac mortality resulting from left breast irradiation planned with tangential fields and to compare this probability between the wedged beam and field-in-field (FIF) techniques and to investigate whether some geometric/dosimetric indicators can be determined to estimate the cardiac mortality probability before treatment begins. Methods and Materials: For 30 patients, differential dose-volume histograms were calculated for the wedged beam and FIF plans, and the corresponding cardiac mortality probabilities were determined using the relative seriality model. As a comparative index of the dose distribution uniformity, the planning target volume (PTV) percentages involved in 97-103% of prescribed dose were determined for the two techniques. Three geometric parameters were measured for each patient: the maximal length, indicates how much the heart contours were displaced toward the PTV, the angle subtended at the center of the computed tomography slice by the PTV contour, and the thorax width/thickness ratio. Results: Evaluating the differential dose-volume histograms showed that the gain in uniformity between the two techniques was about 1.5. With the FIF technique, the mean dose sparing for the heart, the left anterior descending coronary artery, and the lung was 15% (2.5 Gy vs. 2.2 Gy), 21% (11.3 Gy vs. 9.0 Gy), and 42% (8.0 Gy vs. 4.6 Gy) respectively, compared with the wedged beam technique. Also, the cardiac mortality probability decreased by 40% (from 0.9% to 0.5%). Three geometric parameters, the maximal length, angle subtended at the center of the computed tomography slice by the PTV contour, and thorax width/thickness ratio, were the determining factors (p = .06 for FIF, and p = .10 for wedged beam) for evaluating the cardiac mortality probability. Conclusion: The FIF technique seemed to yield a lower cardiac mortality probability than the conventional wedged beam technique. However, although our study

  6. Geometric mechanics of periodic pleated origami.

    Science.gov (United States)

    Wei, Z Y; Guo, Z V; Dudte, L; Liang, H Y; Mahadevan, L

    2013-05-24

    Origami structures are mechanical metamaterials with properties that arise almost exclusively from the geometry of the constituent folds and the constraint of piecewise isometric deformations. Here we characterize the geometry and planar and nonplanar effective elastic response of a simple periodically folded Miura-ori structure, which is composed of identical unit cells of mountain and valley folds with four-coordinated ridges, defined completely by two angles and two lengths. We show that the in-plane and out-of-plane Poisson's ratios are equal in magnitude, but opposite in sign, independent of material properties. Furthermore, we show that effective bending stiffness of the unit cell is singular, allowing us to characterize the two-dimensional deformation of a plate in terms of a one-dimensional theory. Finally, we solve the inverse design problem of determining the geometric parameters for the optimal geometric and mechanical response of these extreme structures.

  7. Transmuted Complementary Weibull Geometric Distribution

    Directory of Open Access Journals (Sweden)

    Ahmed Z. A…fify

    2014-12-01

    Full Text Available This paper provides a new generalization of the complementary Weibull geometric distribution that introduced by Tojeiro et al. (2014, using the quadratic rank transmutation map studied by Shaw and Buckley (2007. The new distribution is referred to as transmuted complementary Weibull geometric distribution (TCWGD. The TCWG distribution includes as special cases the complementary Weibull geometric distribution (CWGD, complementary exponential geometric distribution(CEGD,Weibull distribution (WD and exponential distribution (ED. Various structural properties of the new distribution including moments, quantiles, moment generating function and RØnyi entropy of the subject distribution are derived. We proposed the method of maximum likelihood for estimating the model parameters and obtain the observed information matrix. A real data set are used to compare the ‡exibility of the transmuted version versus the complementary Weibull geometric distribution.

  8. Geometrical modeling of a two-dimensional sensor array for determining spatial position of a passive object

    DEFF Research Database (Denmark)

    Harbo, Anders La-Cour

    2004-01-01

    This paper presents a model of an active sensor array which can determine the spatial position of a passive object by illuminating the object via a small set of emitters and measure the intensity of the reflection by means of a small set of receivers. All emitters and receivers are located...

  9. Structure determination by X-ray crystallography

    CERN Document Server

    Ladd, M F C

    1977-01-01

    Crystallography may be described as the science of the structure of materi­ als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavor. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal­ lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post­ graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain ...

  10. Geometrical tile design for complex neighborhoods.

    Science.gov (United States)

    Czeizler, Eugen; Kari, Lila

    2009-01-01

    Recent research has showed that tile systems are one of the most suitable theoretical frameworks for the spatial study and modeling of self-assembly processes, such as the formation of DNA and protein oligomeric structures. A Wang tile is a unit square, with glues on its edges, attaching to other tiles and forming larger and larger structures. Although quite intuitive, the idea of glues placed on the edges of a tile is not always natural for simulating the interactions occurring in some real systems. For example, when considering protein self-assembly, the shape of a protein is the main determinant of its functions and its interactions with other proteins. Our goal is to use geometric tiles, i.e., square tiles with geometrical protrusions on their edges, for simulating tiled paths (zippers) with complex neighborhoods, by ribbons of geometric tiles with simple, local neighborhoods. This paper is a step toward solving the general case of an arbitrary neighborhood, by proposing geometric tile designs that solve the case of a "tall" von Neumann neighborhood, the case of the f-shaped neighborhood, and the case of a 3 x 5 "filled" rectangular neighborhood. The techniques can be combined and generalized to solve the problem in the case of any neighborhood, centered at the tile of reference, and included in a 3 x (2k + 1) rectangle.

  11. Fixed geometric formation structure in formation control problem for group of robots with dynamically changing number of robots in the group

    Directory of Open Access Journals (Sweden)

    N. S. Morozova

    2015-01-01

    Full Text Available The article considers a problem of the decentralization-based approach to formation control of a group of agents, which simulate mobile autonomous robots. The agents use only local information limited by the covering range of their sensors. The agents have to build and maintain the formation, which fits to the defined target geometric formation structure with desired accuracy during the movement to the target point. At any point in time the number of agents in the group can change unexpectedly (for example, as a result of the agent failure or if a new agent joins the group.The aim of the article is to provide the base control rule, which solves the formation control problem, and to develop its modifications, which provide the correct behavior in case the agent number in the group is not equal to the size of the target geometric formation structure. The proposed base control rule, developed by the author, uses the method of involving virtual leaders. The coordinates of the virtual leaders and also the priority to follow the specific leader are calculated by each agent itself according to specific rules.The following results are presented in the article: the base control rule for solving the formation control problem, its modifications for the cases when the number of agents is greater/less than the size of the target geometric formation structure and also the computer modeling results proving the efficiency of the modified control rules. The specific feature of the control rule, developed by the author, is that each agent itself calculates the virtual leaders and each agent performs dynamic choice of the place within the formation (there is no predefined one-to-one relation between agents and places within the geometric formation structure. The results, provided in this article, can be used in robotics for developing control algorithms for the tasks, which require preserving specific relational positions among the agents while moving. One of the

  12. Phenotypic plasticity in haptoral structures of Ligophorus cephali (Monogenea: Dactylogyridae) on the flathead mullet (Mugil cephalus): a geometric morphometric approach.

    Science.gov (United States)

    Rodríguez-González, Abril; Míguez-Lozano, Raúl; Llopis-Belenguer, Cristina; Balbuena, Juan Antonio

    2015-04-01

    Evaluating phenotypic plasticity in attachment organs of parasites can provide information on the capacity to colonise new hosts and illuminate evolutionary processes driving host specificity. We analysed the variability in shape and size of the dorsal and ventral anchors of Ligophorus cephali from Mugil cephalus by means of geometric morphometrics and multivariate statistics. We also assessed the morphological integration between anchors and between the roots and points in order to gain insight into their functional morphology. Dorsal and ventral anchors showed a similar gradient of overall shape variation, but the amount of localised changes was much higher in the former. Statistical models describing variations in shape and size revealed clear differences between anchors. The dorsal anchor/bar complex seems more mobile than the ventral one in Ligophorus, and these differences may reflect different functional roles in attachment to the gills. The lower residual variation associated with the ventral anchor models suggests a tighter control of their shape and size, perhaps because these anchors seem to be responsible for firmer attachment and their size and shape would allow more effective responses to characteristics of the microenvironment within the individual host. Despite these putative functional differences, the high level of morphological integration indicates a concerted action between anchors. In addition, we found a slight, although significant, morphological integration between roots and points in both anchors, which suggests that a large fraction of the observed phenotypic variation does not compromise the functional role of anchors as levers. Given the low level of genetic variation in our sample, it is likely that much of the morphological variation reflects host-driven plastic responses. This supports the hypothesis of monogenean specificity through host-switching and rapid speciation. The present study demonstrates the potential of geometric

  13. Determination of structural and spectroscopic parameters of 4-hydroxyantipyrine, using DFT method

    International Nuclear Information System (INIS)

    Catikkas, B.; Aktan, E.

    2010-01-01

    In this study, structural and vibrational parameters were calculated. First of all, conformational analysis of 4-hydroxyantipyrine was carried out in gas phase. Then, the geometric parameters (bond length, bond angle and tortion angle) of the most stable conformer were calculated and the Infrared and Raman frequencies of fundamental modes were determined. Calculations were made by using DFT B3LYP/6-311+G(d,p) method implemented the Gaussian 03 program. Afterwards, vibrational assignments of the title molecule were calculated by using Scaled Quantum Mechanical (SQM) analysis. In conclusion, calculated values were compared with corresponding experimental results.

  14. On bivariate geometric distribution

    Directory of Open Access Journals (Sweden)

    K. Jayakumar

    2013-05-01

    Full Text Available Characterizations of bivariate geometric distribution using univariate and bivariate geometric compounding are obtained. Autoregressive models with marginals as bivariate geometric distribution are developed. Various bivariate geometric distributions analogous to important bivariate exponential distributions like, Marshall-Olkin’s bivariate exponential, Downton’s bivariate exponential and Hawkes’ bivariate exponential are presented.

  15. Visualizing the Geometric Series.

    Science.gov (United States)

    Bennett, Albert B., Jr.

    1989-01-01

    Mathematical proofs often leave students unconvinced or without understanding of what has been proved, because they provide no visual-geometric representation. Presented are geometric models for the finite geometric series when r is a whole number, and the infinite geometric series when r is the reciprocal of a whole number. (MNS)

  16. Geometric leaf placement strategies

    International Nuclear Information System (INIS)

    Fenwick, J D; Temple, S W P; Clements, R W; Lawrence, G P; Mayles, H M O; Mayles, W P M

    2004-01-01

    Geometric leaf placement strategies for multileaf collimators (MLCs) typically involve the expansion of the beam's-eye-view contour of a target by a uniform MLC margin, followed by movement of the leaves until some point on each leaf end touches the expanded contour. Film-based dose-distribution measurements have been made to determine appropriate MLC margins-characterized through an index d 90 -for multileaves set using one particular strategy to straight lines lying at various angles to the direction of leaf travel. Simple trigonometric relationships exist between different geometric leaf placement strategies and are used to generalize the results of the film work into d 90 values for several different strategies. Measured d 90 values vary both with angle and leaf placement strategy. A model has been derived that explains and describes quite well the observed variations of d 90 with angle. The d 90 angular variations of the strategies studied differ substantially, and geometric and dosimetric reasoning suggests that the best strategy is the one with the least angular variation. Using this criterion, the best straightforwardly implementable strategy studied is a 'touch circle' approach for which semicircles are imagined to be inscribed within leaf ends, the leaves being moved until the semicircles just touch the expanded target outline

  17. Influence of DC plasma modification on the selected properties and the geometrical surface structure of polylactide prior to autocatalytic metallization

    Energy Technology Data Exchange (ETDEWEB)

    Moraczewski, Krzysztof, E-mail: kmm@ukw.edu.pl [Kazimierz Wielki University, Chodkiewicza 30, 85-064 Bydgoszcz (Poland); Rytlewski, Piotr [Kazimierz Wielki University, Chodkiewicza 30, 85-064 Bydgoszcz (Poland); Malinowski, Rafał [Institute for Engineering of Polymer Materials and Dyes, Marii Skłodowskiej-Curie 55, 87-100 Toruń (Poland); Tracz, Adam [Centre for Molecular and Macromolecular Studies of the Polish Academy of Sciences, Sienkiewicza 112, 90-363 Łódź (Poland); Żenkiewicz, Marian [Institute for Engineering of Polymer Materials and Dyes, Marii Skłodowskiej-Curie 55, 87-100 Toruń (Poland)

    2015-03-01

    The paper presents the results of studies to determine the applicability of plasma modification in the process of polylactide (PLA) surface preparation prior to the autocatalytic metallization. The polylactide plasma modification was carried out in an oxygen or nitrogen chemistry. The samples were tested with the following methods: scanning electron microscopy (SEM), atomic force microscopy (AFM), goniometry and electron spectrophotometry (XPS). Scanning electron microscopy and atomic force microscopy images were demonstrated. The results of surface free energy calculations, performed based on the results of the contact angle measurements have been presented. The results of the qualitative (degree of oxidation or nitridation) and quantitative analysis of the chemical composition of the polylactide surface layer have also been described. The results of the studies show that the DC plasma modification performed in the proposed condition is a suitable as a method of surface preparation for the polylactide metallization. - Highlights: • We modified polylactide surface layer with plasma generated in oxygen or nitrogen. • We tested selected properties and surface structure of modified samples. • DC plasma modification can be used to prepare the PLA surface for metallization. • For better results metallization should be preceded by sonication process.

  18. A GEOMETRICAL HEIGHT SCALE FOR SUNSPOT PENUMBRAE

    International Nuclear Information System (INIS)

    Puschmann, K. G.; Ruiz Cobo, B.; MartInez Pillet, V.

    2010-01-01

    Inversions of spectropolarimetric observations of penumbral filaments deliver the stratification of different physical quantities in an optical depth scale. However, without establishing a geometrical height scale, their three-dimensional geometrical structure cannot be derived. This is crucial in understanding the correct spatial variation of physical properties in the penumbral atmosphere and to provide insights into the mechanism capable of explaining the observed penumbral brightness. The aim of this work is to determine a global geometrical height scale in the penumbra by minimizing the divergence of the magnetic field vector and the deviations from static equilibrium as imposed by a force balance equation that includes pressure gradients, gravity, and the Lorentz force. Optical depth models are derived from the inversion of spectropolarimetric data of an active region observed with the Solar Optical Telescope on board the Hinode satellite. We use a genetic algorithm to determine the boundary condition for the inference of geometrical heights. The retrieved geometrical height scale permits the evaluation of the Wilson depression at each pixel and the correlation of physical quantities at each height. Our results fit into the uncombed penumbral scenario, i.e., a penumbra composed of flux tubes with channeled mass flow and with a weaker and more horizontal magnetic field as compared with the background field. The ascending material is hotter and denser than their surroundings. We do not find evidence of overturning convection or field-free regions in the inner penumbral area analyzed. The penumbral brightness can be explained by the energy transfer of the ascending mass carried by the Evershed flow, if the physical quantities below z = -75 km are extrapolated from the results of the inversion.

  19. Overcoming barriers to membrane protein structure determination.

    Science.gov (United States)

    Bill, Roslyn M; Henderson, Peter J F; Iwata, So; Kunji, Edmund R S; Michel, Hartmut; Neutze, Richard; Newstead, Simon; Poolman, Bert; Tate, Christopher G; Vogel, Horst

    2011-04-01

    After decades of slow progress, the pace of research on membrane protein structures is beginning to quicken thanks to various improvements in technology, including protein engineering and microfocus X-ray diffraction. Here we review these developments and, where possible, highlight generic new approaches to solving membrane protein structures based on recent technological advances. Rational approaches to overcoming the bottlenecks in the field are urgently required as membrane proteins, which typically comprise ~30% of the proteomes of organisms, are dramatically under-represented in the structural database of the Protein Data Bank.

  20. determination of verticality of reservoir engineering structure

    African Journals Online (AJOL)

    user

    applications is 3D survey and management of oil and gas facilities and other engineering structures. This recent .... also affect ground water contamination. 2. VERTICALITY ...... The soil, water and concrete in a Reservoir at the foundation bed ...

  1. DETERMINANTS OF FINANCIAL STRUCTURE OF GREEK COMPANIES

    Directory of Open Access Journals (Sweden)

    Gargalis PANAGIOTIS

    2016-06-01

    Full Text Available Capital structure is essential for the survival, growth and performance of a firm. There has been a growing interest worldwide in identifying the factors associated with debt leverage. This article aims to investigate the factors affecting the capital structure of companies listed on the Athens Stock Exchange (ASE. The data set used is composed of indicators reflecting the financial position and performance of 40 firms listed on the ASE in 2014. Using a regression model we estimate in what extent the financial structure of companies is affected by performance indicators and other specific factors like the field of activity or the size of the firms. The results obtained show an important influence of share of tangible assets in total assets of the company on the financial leverage, as main variable selected in order to reflect the capital structure of Greek companies.

  2. Electronic and geometric structures of Ge{sub n}{sup -} and Ge{sub n}{sup +} (n=5-10) clusters in comparison with corresponding Si{sub n} ions

    Energy Technology Data Exchange (ETDEWEB)

    Li Baoxing; Cao Peilin; Song Bin; Ye Zhezhen

    2003-02-10

    Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have studied the geometric and electronic structures of ionic Ge{sub 5-10} clusters. Our calculations show that the ground state structures of some Ge cluster ions are different from those of their corresponding neutral Ge clusters. Furthermore, the positive Ge ions have more severe structural distortion than the negative Ge ions due to Jahn-Teller distortion. In addition, there are differences between the ground state structures of Ge ions and Si ions, although most of the Ge ions have similar geometrical configurations to their corresponding Si ions.

  3. Science achievement determinants: factorial structure of family ...

    African Journals Online (AJOL)

    The family plays an important role in determining the academic achievement ... parents' assistance, expectation, and encouragement in their children's mathematics ... suggested that cultural upbringing is a strong factor contributing to the.

  4. Structure determination by X-ray crystallography

    CERN Document Server

    Ladd, M F C

    1995-01-01

    X-ray crystallography provides us with the most accurate picture we can get of atomic and molecular structures in crystals. It provides a hard bedrock of structural results in chemistry and in mineralogy. In biology, where the structures are not fully crystalline, it can still provide valuable results and, indeed, the impact here has been revolutionary. It is still an immense field for young workers, and no doubt will provide yet more striking develop­ ments of a major character. It does, however, require a wide range of intellectual application, and a considerable ability in many fields. This book will provide much help. It is a very straightforward and thorough guide to every aspect of the subject. The authors are experienced both as research workers themselves and as teachers of standing, and this is shown in their clarity of exposition. There are plenty of iliustrations and worked examples to aid the student to obtain a real grasp of the subject.

  5. Structural determinants in the bulk heterojunction.

    Science.gov (United States)

    Acocella, Angela; Höfinger, Siegfried; Haunschmid, Ernst; Pop, Sergiu C; Narumi, Tetsu; Yasuoka, Kenji; Yasui, Masato; Zerbetto, Francesco

    2018-02-21

    Photovoltaics is one of the key areas in renewable energy research with remarkable progress made every year. Here we consider the case of a photoactive material and study its structural composition and the resulting consequences for the fundamental processes driving solar energy conversion. A multiscale approach is used to characterize essential molecular properties of the light-absorbing layer. A selection of bulk-representative pairs of donor/acceptor molecules is extracted from the molecular dynamics simulation of the bulk heterojunction and analyzed at increasing levels of detail. Significantly increased ground state energies together with an array of additional structural characteristics are identified that all point towards an auxiliary role of the material's structural organization in mediating charge-transfer and -separation. Mechanistic studies of the type presented here can provide important insights into fundamental principles governing solar energy conversion in next-generation photovoltaic devices.

  6. Some structural determinants of melody recall.

    Science.gov (United States)

    Boltz, M

    1991-05-01

    Sophisticated musicians were asked to recall, using musical notation, a set of unfamiliar folk tunes that varied in rhythmic structure and referents of tonality. The results showed that memory was facilitated by tonic triad members marking phrase endings, but only when their presence was highlighted by a corresponding pattern of temporal accents. Conversely, recall significantly declined when tonal information was either absent or obscured by rhythmic structure. Error analyses further revealed that the retention of overall pitch contour and information at phrase ending points varied as a function of these manipulations. The results are discussed in terms of a framework that links the acts of perceiving and remembering to a common attentional scheme.

  7. Overcoming barriers to membrane protein structure determination

    NARCIS (Netherlands)

    Bill, Roslyn M.; Henderson, Peter J. F.; Iwata, So; Kunji, Edmund R. S.; Michel, Hartmut; Neutze, Richard; Newstead, Simon; Poolman, Bert; Tate, Christopher G.; Vogel, Horst

    After decades of slow progress, the pace of research on membrane protein structures is beginning to quicken thanks to various improvements in technology, including protein engineering and microfocus X-ray diffraction. Here we review these developments and, where possible, highlight generic new

  8. Structural determination and gynecological tumor diagnosis using ...

    African Journals Online (AJOL)

    covalent bonding patterns and branched structures. Studies have shown that changes in protein glycosylation at the cell surface during tumorigenesis are closely related to the occurrence and development of some cancers, including pancreatic cancer, mammary cancer, prostatic cancer, colon cancer, and gastric cancer [1].

  9. Geometrical spin symmetry and spin

    International Nuclear Information System (INIS)

    Pestov, I. B.

    2011-01-01

    Unification of General Theory of Relativity and Quantum Mechanics leads to General Quantum Mechanics which includes into itself spindynamics as a theory of spin phenomena. The key concepts of spindynamics are geometrical spin symmetry and the spin field (space of defining representation of spin symmetry). The essence of spin is the bipolar structure of geometrical spin symmetry induced by the gravitational potential. The bipolar structure provides a natural derivation of the equations of spindynamics. Spindynamics involves all phenomena connected with spin and provides new understanding of the strong interaction.

  10. Determining the structure of Carbon-60

    International Nuclear Information System (INIS)

    Wif, D.

    1994-01-01

    Carbon-60 is the most stable and best known of the carbon cage structures known collectively as the fullerenes. It is a remarkable molecule that forms a fascinating solid. Although the molecular shape of C sub 6 sub 0 is familiar - it is simply the shape of a soccer ball with 12 pentagons and 20 hexagons - the manner in which it forms a crystal structure is by no means obvious. This talk will focus on the insights which neutron scattering at ISIS has brought to our understanding of solid C sub6 sub 0. At room temperature, the structure may be regarded as forming as essentially ideal cubic-close packed molecular b ubble-raft : each molecule is reorienting so rapidly that a time-averaged picture, over as little as a nanosecond, reveals a closely spherical shell of atomic density. At 260 K, a rather unusual structural transition occurs. The molecules order but still retain cubic symmetry. Although this may not appear to be a rather dramatic change, detailed considerations show that a profound transition has occurred that bears close similarities to a solid-liquid phase transition but in two dimensions. Below 260 K, reorientation still occurs but at a dramatically reduced rate as the temperature is lowered. Indeed at around 90 K, The reorientation is so slow that thermodynamic equilibrium cannot be achieved in a reasonable timescale an orientational glass transition occurs. Although the behaviour of solid C sub 6 sub 0 undergoes dramatic changes as a function of temperature, a coherent description has evolved in which neutron scattering plays a central role. Close analogies are to be found in the study of systems as diverse as solid H sub 2 and human-rhinovirus structures. These analogies and the central role played by neutron scattering at ISIS will be emphasised in this paper. 5 figs., 10 refs. (author)

  11. Vascular structure determines pulmonary blood flow distribution

    Science.gov (United States)

    Hlastala, M. P.; Glenny, R. W.

    1999-01-01

    Scientific knowledge develops through the evolution of new concepts. This process is usually driven by new methodologies that provide observations not previously available. Understanding of pulmonary blood flow determinants advanced significantly in the 1960s and is now changing rapidly again, because of increased spatial resolution of regional pulmonary blood flow measurements.

  12. Geometric Design Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Purpose: The mission of the Geometric Design Laboratory (GDL) is to support the Office of Safety Research and Development in research related to the geometric design...

  13. Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part I: Micro-structural characterization and geometric modeling

    KAUST Repository

    Han, Fei

    2014-01-01

    A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned. These characteristics include networks/agglomerations of carbon nanotubes and thick polymer interphase regions between the nanotubes and the surrounding matrix. An algorithm is presented to construct three-dimensional geometric models with large amounts of randomly dispersed and aggregated nanotubes. The effects of the distribution of the nanotubes and the thickness of the interphase regions on the concentration of the interphase regions are demonstrated with numerical results. © 2013 Elsevier B.V. All rights reserved.

  14. The correlation between structural properties, geometrical features, and photoactivity of freestanding TiO2 nanotubes in comparative degradation of 2,4-dichlorophenol and methylene blue

    Science.gov (United States)

    Vahabzadeh Pasikhani, Javad; Gilani, Neda; Ebrahimian Pirbazari, Azadeh

    2018-02-01

    Freestanding TiO2 nanotubes (FSNTs) with various physical dimensions were fabricated by two-step anodization process with different voltages and anodization times. The detachment method employed in this study involved voltage reduction at the end of the second step and ultrasonic chemical treatment. The results demonstrated that this detachment method is a beneficial technique to create thin open-mouthed and closed-end FSNTs (with lengths of 6-14 μm). Moreover, the influences of anodization conditions on photocatalytic activity, structural properties and geometrical features of FSNTs in comparative degradation of two non-colored (2,4-dichlorophenol) and colored (methylene blue) pollutants were investigated. Findings revealed that the quantity of the photocatalyst utilized is an effective parameter and using the optimum weight (10 mg/100 ml of 2,4-dichlorophenol) could increase the efficiency of the process up to 21%. Further, the results demonstrated that if equal optimum weights of FSNTs are chosen, decreases in voltage and anodization time significantly influence the structural properties, geometrical features, and photodegradation efficiency. The enhancement achieved in the degradation of both 2,4-dichlorophenol and methylene blue using the nanotubes with the shortest diameter (54 nm) and length (6.5 μm), which possess the lowest porosity (0.5) and also the highest surface area (0.53 m2 g-1), nanotubes’ density (19 cm2 cm-2) and wall thickness to length ratio (2). In addition, the results obtained indicated that the degradation reactions follow first-order kinetics in the degradation of the both pollutants. The apparent degradation rate constant of methylene blue was approximately 1.2 times greater than of the 2,4-dichlorophenol due to the negative charge of the nanotubes’ surface and electrostatic adsorptions.

  15. Geometric effect of the hydrogel grid structure on in vitro formation of homogeneous MIN6 cell clusters.

    Science.gov (United States)

    Bae, Chae Yun; Min, Mun-kyeong; Kim, Hail; Park, Je-Kyun

    2014-07-07

    A microstructure-based hydrogel was employed to study the relationship between spatial specificity and cellular behavior, including cell fate, proliferation, morphology, and insulin secretion in pancreatic β-cells. To effectively form homogeneous cell clusters in vitro, we made cell-containing hydrogel membrane constructs with an adapted grid structure based on a hexagonal micropattern. Homogeneous cell clusters (average diameter: 83.6 ± 14.2 μm) of pancreatic insulinoma (MIN6) cells were spontaneously generated in the floating hydrogel membrane constructs, including a hexagonal grid structure (size of cavity: 100 μm, interval between cavities: 30 μm). Interestingly, 3D clustering of MIN6 cells mimicking the structure of pancreatic islets was coalesced into a merged aggregate attaching to each hexagonal cavity of the hydrogel grid structure. The fate and insulin secretion of homogeneous cell clusters in the hydrogel grid structure were also assessed. The results of these designable hydrogel-cell membrane constructs suggest that facultative in vitro β-cell proliferation and maintenance can be applied to biofunctional assessments.

  16. Precise equilibrium structure determination of hydrazoic acid (HN3) by millimeter-wave spectroscopy

    International Nuclear Information System (INIS)

    Amberger, Brent K.; Esselman, Brian J.; Woods, R. Claude; McMahon, Robert J.; Stanton, John F.

    2015-01-01

    The millimeter-wave spectrum of hydrazoic acid (HN 3 ) was analyzed in the frequency region of 235-450 GHz. Transitions from a total of 14 isotopologues were observed and fit using the A-reduced or S-reduced Hamiltonian. Coupled-cluster calculations were performed to obtain a theoretical geometry, as well as rotation-vibration interaction corrections. These calculated vibration-rotation correction terms were applied to the experimental rotational constants to obtain mixed theoretical/experimental equilibrium rotational constants (A e , B e , and C e ). These equilibrium rotational constants were then used to obtain an equilibrium (R e ) structure using a least-squares fitting routine. The R e structural parameters are consistent with a previously published R s structure, largely falling within the uncertainty limits of that R s structure. The present R e geometric parameters of HN 3 are determined with exceptionally high accuracy, as a consequence of the large number of isotopologues measured experimentally and the sophisticated (coupled-cluster theoretical treatment (CCSD(T))/ANO2) of the vibration-rotation interactions. The R e structure exhibits remarkable agreement with the CCSD(T)/cc-pCV5Z predicted structure, validating both the accuracy of the ab initio method and the claimed uncertainties of the theoretical/experimental structure determination

  17. Three-Dimensional Structure Determination of Botulinum Toxin

    National Research Council Canada - National Science Library

    Stevens, Ray

    1997-01-01

    ...) Based on the structure of the neurotoxin, understand the toxins mechanism of action. We have accomplished the first goal of determining the three-dimensional structure of the 150 kD botulinum neurotoxin serotype...

  18. Three-Dimensional Structure Determination of Botulinum Toxin

    National Research Council Canada - National Science Library

    Stevens, Ray

    1998-01-01

    ...) Based on the structure of the neurotoxin, understand the toxins mechanism of action. We have accomplished the first goal of determining the three-dimensional structure of the 150 kD botulinum neurotoxin serotype...

  19. Integrating NOE and RDC using sum-of-squares relaxation for protein structure determination.

    Science.gov (United States)

    Khoo, Y; Singer, A; Cowburn, D

    2017-07-01

    We revisit the problem of protein structure determination from geometrical restraints from NMR, using convex optimization. It is well-known that the NP-hard distance geometry problem of determining atomic positions from pairwise distance restraints can be relaxed into a convex semidefinite program (SDP). However, often the NOE distance restraints are too imprecise and sparse for accurate structure determination. Residual dipolar coupling (RDC) measurements provide additional geometric information on the angles between atom-pair directions and axes of the principal-axis-frame. The optimization problem involving RDC is highly non-convex and requires a good initialization even within the simulated annealing framework. In this paper, we model the protein backbone as an articulated structure composed of rigid units. Determining the rotation of each rigid unit gives the full protein structure. We propose solving the non-convex optimization problems using the sum-of-squares (SOS) hierarchy, a hierarchy of convex relaxations with increasing complexity and approximation power. Unlike classical global optimization approaches, SOS optimization returns a certificate of optimality if the global optimum is found. Based on the SOS method, we proposed two algorithms-RDC-SOS and RDC-NOE-SOS, that have polynomial time complexity in the number of amino-acid residues and run efficiently on a standard desktop. In many instances, the proposed methods exactly recover the solution to the original non-convex optimization problem. To the best of our knowledge this is the first time SOS relaxation is introduced to solve non-convex optimization problems in structural biology. We further introduce a statistical tool, the Cramér-Rao bound (CRB), to provide an information theoretic bound on the highest resolution one can hope to achieve when determining protein structure from noisy measurements using any unbiased estimator. Our simulation results show that when the RDC measurements are

  20. The determinants of capital structure: evidence from Dutch panel data

    OpenAIRE

    Chen, Linda H.; Lensink, Robert; Sterken, Elmer

    1999-01-01

    This paper studies the determinants of capital structure choice of Dutch firms. Our main objective is to investigate whether and to what extent the main capital structure theories can explain capital structure choice of Dutch firms. A better understanding of the capital structure determinants in a rela-tively small yet open industrialized economy is essential not only for enrich-ing empirical studies in this field, but also for the purpose of cross country asset evaluation. By estimating a pa...

  1. How structure determines correlations in neuronal networks.

    Directory of Open Access Journals (Sweden)

    Volker Pernice

    2011-05-01

    Full Text Available Networks are becoming a ubiquitous metaphor for the understanding of complex biological systems, spanning the range between molecular signalling pathways, neural networks in the brain, and interacting species in a food web. In many models, we face an intricate interplay between the topology of the network and the dynamics of the system, which is generally very hard to disentangle. A dynamical feature that has been subject of intense research in various fields are correlations between the noisy activity of nodes in a network. We consider a class of systems, where discrete signals are sent along the links of the network. Such systems are of particular relevance in neuroscience, because they provide models for networks of neurons that use action potentials for communication. We study correlations in dynamic networks with arbitrary topology, assuming linear pulse coupling. With our novel approach, we are able to understand in detail how specific structural motifs affect pairwise correlations. Based on a power series decomposition of the covariance matrix, we describe the conditions under which very indirect interactions will have a pronounced effect on correlations and population dynamics. In random networks, we find that indirect interactions may lead to a broad distribution of activation levels with low average but highly variable correlations. This phenomenon is even more pronounced in networks with distance dependent connectivity. In contrast, networks with highly connected hubs or patchy connections often exhibit strong average correlations. Our results are particularly relevant in view of new experimental techniques that enable the parallel recording of spiking activity from a large number of neurons, an appropriate interpretation of which is hampered by the currently limited understanding of structure-dynamics relations in complex networks.

  2. A new geometrical gravitational theory

    International Nuclear Information System (INIS)

    Obata, T.; Chiba, J.; Oshima, H.

    1981-01-01

    A geometrical gravitational theory is developed. The field equations are uniquely determined apart from one unknown dimensionless parameter ω 2 . It is based on an extension of the Weyl geometry, and by the extension the gravitational coupling constant and the gravitational mass are made to be dynamical and geometrical. The fundamental geometrical objects in the theory are a metric gsub(μν) and two gauge scalars phi and psi. The theory satisfies the weak equivalence principle, but breaks the strong one generally. u(phi, psi) = phi is found out on the assumption that the strong one keeps holding good at least for bosons of low spins. Thus there is the simple correspondence between the geometrical objects and the gravitational objects. Since the theory satisfies the weak one, the inertial mass is also dynamical and geometrical in the same way as is the gravitational mass. Moreover, the cosmological term in the theory is a coscalar of power -4 algebraically made of psi and u(phi, psi), so it is dynamical, too. Finally spherically symmetric exact solutions are given. The permissible range of the unknown parameter ω 2 is experimentally determined by applying the solutions to the solar system. (author)

  3. Aggregate size and structure determination of nanomaterials in physiological media: importance of dynamic evolution

    Science.gov (United States)

    Afrooz, A. R. M. Nabiul; Hussain, Saber M.; Saleh, Navid B.

    2014-12-01

    Most in vitro nanotoxicological assays are performed after 24 h exposure. However, in determining size and shape effect of nanoparticles in toxicity assays, initial characterization data are generally used to describe experimental outcome. The dynamic size and structure of aggregates are typically ignored in these studies. This brief communication reports dynamic evolution of aggregation characteristics of gold nanoparticles. The study finds that gradual increase in aggregate size of gold nanospheres (AuNS) occurs up to 6 h duration; beyond this time period, the aggregation process deviates from gradual to a more abrupt behavior as large networks are formed. Results of the study also show that aggregated clusters possess unique structural conformation depending on nominal diameter of the nanoparticles. The differences in fractal dimensions of the AuNS samples likely occurred due to geometric differences, causing larger packing propensities for smaller sized particles. Both such observations can have profound influence on dosimetry for in vitro nanotoxicity analyses.

  4. Determining building interior structures using compressive sensing

    Science.gov (United States)

    Lagunas, Eva; Amin, Moeness G.; Ahmad, Fauzia; Nájar, Montse

    2013-04-01

    We consider imaging of the building interior structures using compressive sensing (CS) with applications to through-the-wall imaging and urban sensing. We consider a monostatic synthetic aperture radar imaging system employing stepped frequency waveform. The proposed approach exploits prior information of building construction practices to form an appropriate sparse representation of the building interior layout. We devise a dictionary of possible wall locations, which is consistent with the fact that interior walls are typically parallel or perpendicular to the front wall. The dictionary accounts for the dominant normal angle reflections from exterior and interior walls for the monostatic imaging system. CS is applied to a reduced set of observations to recover the true positions of the walls. Additional information about interior walls can be obtained using a dictionary of possible corner reflectors, which is the response of the junction of two walls. Supporting results based on simulation and laboratory experiments are provided. It is shown that the proposed sparsifying basis outperforms the conventional through-the-wall CS model, the wavelet sparsifying basis, and the block sparse model for building interior layout detection.

  5. 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

  6. Density functional theory investigation of the geometric and electronic structures of [UO2(H2O)m(OH)n](2 - n) (n + m = 5).

    Science.gov (United States)

    Ingram, Kieran I M; Häller, L Jonas L; Kaltsoyannis, Nikolas

    2006-05-28

    Gradient corrected density functional theory has been used to calculate the geometric and electronic structures of the family of molecules [UO2(H2O)m(OH)n](2 - n) (n + m = 5). Comparisons are made with previous experimental and theoretical structural and spectroscopic data. r(U-O(yl)) is found to lengthen as water molecules are replaced by hydroxides in the equatorial plane, and the nu(sym) and nu(asym) uranyl vibrational wavenumbers decrease correspondingly. GGA functionals (BP86, PW91 and PBE) are generally found to perform better for the cationic complexes than for the anions. The inclusion of solvent effects using continuum models leads to spurious low frequency imaginary vibrational modes and overall poorer agreement with experimental data for nu(sym) and nu(asym). Analysis of the molecular orbital structure is performed in order to trace the origin of the lengthening and weakening of the U-O(yl) bond as waters are replaced by hydroxides. No evidence is found to support previous suggestions of a competition for U 6d atomic orbitals in U-O(yl) and U-O(hydroxide)pi bonding. Rather, the lengthening and weakening of U-O(yl) is attributed to reduced ionic bonding generated in part by the sigma-donating ability of the hydroxide ligands.

  7. Local geometric and electronic structures and origin of magnetism in Co-doped BaTiO3 multiferroics

    Science.gov (United States)

    Phan, The-Long; Thang, P. D.; Ho, T. A.; Manh, T. V.; Thanh, Tran Dang; Lam, V. D.; Dang, N. T.; Yu, S. C.

    2015-05-01

    We have prepared polycrystalline samples BaTi1-xCoxO3 (x = 0-0.1) by solid-state reaction. X-ray diffraction and Raman-scattering studies reveal the phase separation in crystal structure as changing Co-doping content (x). The samples with x = 0-0.01 are single phase in a tetragonal structure. At higher doping contents (x > 0.01), there is the formation and development of a secondary hexagonal phase. Magnetization measurements at room temperature indicate a coexistence of paramagnetic and weak-ferromagnetic behaviors in BaTi1-xCoxO3 samples with x > 0, while pure BaTiO3 is diamagnetic. Both these properties increase with increasing x. Analyses of X-ray absorption spectra recorded from BaTi1-xCoxO3 for the Co and Ti K-edges indicate the presence of Co2+ and Co3+ ions. They locate in the Ti4+ site of the tetragonal and hexagonal BaTiO3 structures. Particularly, there is a shift of oxidation state from Co2+ to Co3+ when Co-doping content increases. We believe that the paramagnetic nature in BaTi1-xCoxO3 samples is due to isolated Co2+ and Co3+ centers. The addition of Co3+ ions enhances the paramagnetic behavior. Meanwhile, the origin of ferromagnetism is due to lattice defects, which is less influenced by the changes caused by the variation in concentration of Co2+ and Co3+ ions.

  8. A geometric form of the canonical commutation

    International Nuclear Information System (INIS)

    Guz, W.

    1987-01-01

    Some aspects of a geometric approach to quantum theory, in which the quantum-mechanical position and momentum operators are represented by covariant derivatives, are here developed. Here, the previously estabilished formalism of Caianiello and his co-workers is extended to the case of an integrable almost complex Hermitian manifold. The general theory is then applied to the two-dimensional case, where the structure of the 'quantum geometry' induced in the manifold by the quantum-mechanical CCR can be explicitly determined

  9. Topologically and geometrically flexible structural units in seven new organically templated uranyl selenates and selenite-selenates

    Science.gov (United States)

    Gurzhiy, Vladislav V.; Kovrugin, Vadim M.; Tyumentseva, Olga S.; Mikhaylenko, Pavel A.; Krivovichev, Sergey V.; Tananaev, Ivan G.

    2015-09-01

    Single crystals of seven novel uranyl oxysalts of selenium with protonated methylamine molecules, [C2H8N]2[(UO2)(SeO4)2(H2O)] (I), [C2H8N]2[(UO2)2(SeO4)3(H2O)] (II), [C4H15N3][H3O]0.5[(UO2)2(SeO4)2.93(SeO3)0.07(H2O)](NO3)0.5 (III), [C2H8N]3[H5O2][(UO2)2(SeO4)3(H2O)2]2(H2O)5 (IV), [C2H8N]2[H3O][(UO2)3(SeO4)4(HSeO3)(H2O)](H2SeO3)0.2 (V), [C4H12N]3[H3O][(UO2)3(SeO4)5(H2O)] (VI), and [C2H8N]3(C2H7N)[(UO2)3(SeO4)4(HSeO3)(H2O)] (VII) have been prepared by isothermal evaporation from aqueous solutions. Their crystal structures have been solved by direct methods and their uranyl selenate and selenite-selenate units investigated using black-and-white graphs from the viewpoints of topology of interpolyhedral linkages and isomeric variations. The crystal structure of IV is based upon complex layers with unique topology, which has not been observed previously in uranyl selenates. Investigations of the statistics and local distribution of the U-Obr-Se bond angles demonstrates that shorter angles associate with undulations, whereas larger angles correspond to planar areas of the uranyl selenite layers.

  10. Determination of atomic cluster structure with cluster fusion algorithm

    DEFF Research Database (Denmark)

    Obolensky, Oleg I.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2005-01-01

    We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters.......We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters....

  11. THE EFFECT OF THE CONDITIONS OF SHOT PEENING THE INCONEL 718 NICKEL ALLOY ON THE GEOMETRICAL STRUCTURE OF THE SURFACE

    Directory of Open Access Journals (Sweden)

    Kazimierz Zaleski

    2017-06-01

    Full Text Available The article presents the research results of roughness and topography of the surface of Inconel 718 nickel alloy after shot peening. Evaluation of stereometric properties of the surface layer of the examined material was performed based on the amplitude, height and Abbott-Firestone curve parametres. The shot peening was carried out on the impulse shot peening stand. The impact energy Ej, distance between the traces xs and the ball diameter dk were changed in the range: Ej = 60 ÷ 240 mJ, xs = 0,15 ÷ 0,5 mm, dk = 3,95 ÷ 12,45 mm. The T8000 RC 120-140 device of the Hommel-Etamic company, along with the software, was used for measuring the surface roughness and for determining the material bearing curve. As a result of the machin-ing, the surface roughness was reduced and the selected functional parameters were improved.

  12. Structure of catalase determined by MicroED

    Science.gov (United States)

    Nannenga, Brent L; Shi, Dan; Hattne, Johan; Reyes, Francis E; Gonen, Tamir

    2014-01-01

    MicroED is a recently developed method that uses electron diffraction for structure determination from very small three-dimensional crystals of biological material. Previously we used a series of still diffraction patterns to determine the structure of lysozyme at 2.9 Å resolution with MicroED (Shi et al., 2013). Here we present the structure of bovine liver catalase determined from a single crystal at 3.2 Å resolution by MicroED. The data were collected by continuous rotation of the sample under constant exposure and were processed and refined using standard programs for X-ray crystallography. The ability of MicroED to determine the structure of bovine liver catalase, a protein that has long resisted atomic analysis by traditional electron crystallography, demonstrates the potential of this method for structure determination. DOI: http://dx.doi.org/10.7554/eLife.03600.001 PMID:25303172

  13. Fast geometric algorithms

    International Nuclear Information System (INIS)

    Noga, M.T.

    1984-01-01

    This thesis addresses a number of important problems that fall within the framework of the new discipline of Computational Geometry. The list of topics covered includes sorting and selection, convex hull algorithms, the L 1 hull, determination of the minimum encasing rectangle of a set of points, the Euclidean and L 1 diameter of a set of points, the metric traveling salesman problem, and finding the superrange of star-shaped and monotype polygons. The main theme of all the work was to develop a set of very fast state-of-the-art algorithms that supersede any rivals in terms of speed and ease of implementation. In some cases existing algorithms were refined; for others new techniques were developed that add to the present database of fast adaptive geometric algorithms. What emerges is a collection of techniques that is successful at merging modern tools developed in analysis of algorithms with those of classical geometry

  14. THE EFFECT OF THE GEOMETRIC STRUCTURE OF FLOOD PLAIN VEGETATION ON THE PROBABILITY OF PASSING FOR PLANT DEBRIS

    Directory of Open Access Journals (Sweden)

    Natalia Walczak

    2016-09-01

    Full Text Available Flood plains are a specific sedimentary environment. They are a natural clarifier and filter for rivers carrying large amounts of heavy metals, biogenic elements and other contaminants transported during high water and floods. Plenty of it is accumulated in the riverbank zone of channels i.e. a buffer strip. This is a relatively narrow strip of land situated along watercourses, often covered with riparian plants. It is functionally associated with river flooding and it forms a transition zone to ecosystems of mixed (oak-lime-hornbeam forest plants. These plants unquestionably grow into a natural protective system of surface waters against contamination flowing down from areas used for agricultural purposes. Buffer zones provide the opportunity for self-cleaning, and according researchers they are among the most efficient natural tools to protect a catchment area. They can reduce the amount of sediments and nutrients carried by surface water flowing down from agricultural areas. Besides positive effects, the zones are accompanied by the phenomenon of flow blockage, which is particularly hazardous in case of directing great water away from its main channel. Shrubby vegetation retains small elements of plant origin and thus the free flow of water stopped. The article analyses the effect of vegetation structure density on flow conditions for small plant debris on a laboratory scale.

  15. Geometrical and band-structure effects on phonon-limited hole mobility in rectangular cross-sectional germanium nanowires

    International Nuclear Information System (INIS)

    Tanaka, H.; Mori, S.; Morioka, N.; Suda, J.; Kimoto, T.

    2014-01-01

    We calculated the phonon-limited hole mobility in rectangular cross-sectional [001], [110], [111], and [112]-oriented germanium nanowires, and the hole transport characteristics were investigated. A tight-binding approximation was used for holes, and phonons were described by a valence force field model. Then, scattering probability of holes by phonons was calculated taking account of hole-phonon interaction atomistically, and the linearized Boltzmann's transport equation was solved to calculate the hole mobility at low longitudinal field. The dependence of the hole mobility on nanowire geometry was analyzed in terms of the valence band structure of germanium nanowires, and it was found that the dependence was qualitatively reproduced by considering an average effective mass and the density of states of holes. The calculation revealed that [110] germanium nanowires with large height along the [001] direction show high hole mobility. Germanium nanowires with this geometry are also expected to exhibit high electron mobility in our previous work, and thus they are promising for complementary metal-oxide-semiconductor (CMOS) applications

  16. Rapid and reliable protein structure determination via chemical shift threading.

    Science.gov (United States)

    Hafsa, Noor E; Berjanskii, Mark V; Arndt, David; Wishart, David S

    2018-01-01

    Protein structure determination using nuclear magnetic resonance (NMR) spectroscopy can be both time-consuming and labor intensive. Here we demonstrate how chemical shift threading can permit rapid, robust, and accurate protein structure determination using only chemical shift data. Threading is a relatively old bioinformatics technique that uses a combination of sequence information and predicted (or experimentally acquired) low-resolution structural data to generate high-resolution 3D protein structures. The key motivations behind using NMR chemical shifts for protein threading lie in the fact that they are easy to measure, they are available prior to 3D structure determination, and they contain vital structural information. The method we have developed uses not only sequence and chemical shift similarity but also chemical shift-derived secondary structure, shift-derived super-secondary structure, and shift-derived accessible surface area to generate a high quality protein structure regardless of the sequence similarity (or lack thereof) to a known structure already in the PDB. The method (called E-Thrifty) was found to be very fast (often chemical shift refinement, these results suggest that protein structure determination, using only NMR chemical shifts, is becoming increasingly practical and reliable. E-Thrifty is available as a web server at http://ethrifty.ca .

  17. De novo protein structure determination using sparse NMR data

    International Nuclear Information System (INIS)

    Bowers, Peter M.; Strauss, Charlie E.M.; Baker, David

    2000-01-01

    We describe a method for generating moderate to high-resolution protein structures using limited NMR data combined with the ab initio protein structure prediction method Rosetta. Peptide fragments are selected from proteins of known structure based on sequence similarity and consistency with chemical shift and NOE data. Models are built from these fragments by minimizing an energy function that favors hydrophobic burial, strand pairing, and satisfaction of NOE constraints. Models generated using this procedure with ∼1 NOE constraint per residue are in some cases closer to the corresponding X-ray structures than the published NMR solution structures. The method requires only the sparse constraints available during initial stages of NMR structure determination, and thus holds promise for increasing the speed with which protein solution structures can be determined

  18. Cryo-EM Structure Determination Using Segmented Helical Image Reconstruction.

    Science.gov (United States)

    Fromm, S A; Sachse, C

    2016-01-01

    Treating helices as single-particle-like segments followed by helical image reconstruction has become the method of choice for high-resolution structure determination of well-ordered helical viruses as well as flexible filaments. In this review, we will illustrate how the combination of latest hardware developments with optimized image processing routines have led to a series of near-atomic resolution structures of helical assemblies. Originally, the treatment of helices as a sequence of segments followed by Fourier-Bessel reconstruction revealed the potential to determine near-atomic resolution structures from helical specimens. In the meantime, real-space image processing of helices in a stack of single particles was developed and enabled the structure determination of specimens that resisted classical Fourier helical reconstruction and also facilitated high-resolution structure determination. Despite the progress in real-space analysis, the combination of Fourier and real-space processing is still commonly used to better estimate the symmetry parameters as the imposition of the correct helical symmetry is essential for high-resolution structure determination. Recent hardware advancement by the introduction of direct electron detectors has significantly enhanced the image quality and together with improved image processing procedures has made segmented helical reconstruction a very productive cryo-EM structure determination method. © 2016 Elsevier Inc. All rights reserved.

  19. Computational Investigation of the Geometrical and Electronic Structures of VGen-/0 (n = 1-4) Clusters by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Method.

    Science.gov (United States)

    Tran, Van Tan; Nguyen, Minh Thao; Tran, Quoc Tri

    2017-10-12

    Density functional theory and the multiconfigurational CASSCF/CASPT2 method have been employed to study the low-lying states of VGe n -/0 (n = 1-4) clusters. For VGe -/0 and VGe 2 -/0 clusters, the relative energies and geometrical structures of the low-lying states are reported at the CASSCF/CASPT2 level. For the VGe 3 -/0 and VGe 4 -/0 clusters, the computational results show that due to the large contribution of the Hartree-Fock exact exchange, the hybrid B3LYP, B3PW91, and PBE0 functionals overestimate the energies of the high-spin states as compared to the pure GGA BP86 and PBE functionals and the CASPT2 method. On the basis of the pure GGA BP86 and PBE functionals and the CASSCF/CASPT2 results, the ground states of anionic and neutral clusters are defined, the relative energies of the excited states are computed, and the electron detachment energies of the anionic clusters are evaluated. The computational results are employed to give new assignments for all features in the photoelectron spectra of VGe 3 - and VGe 4 - clusters.

  20. Quantum chemical study of the geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters and assignment of the anion photoelectron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Tran, Quoc Tri; Tran, Van Tan, E-mail: tvtan@dthu.edu.vn [Theoretical and Physical Chemistry Division, Dong Thap University, 783-Pham Huu Lau, Cao Lanh City, Ward 6, Dong Thap (Viet Nam)

    2016-06-07

    The geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters have been studied with the B3LYP, CCSD(T), and CASPT2 methods. The ground state of the anionic cluster was evaluated to be the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer, whereas that of the neutral cluster was computed to be the {sup 2}A{sub 1} of the same isomer. All features in the 266 and 193 nm photoelectron spectra of ScSi{sub 3}{sup −} cluster were interpreted by the one- and two-electron detachments from the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer. The Franck-Condon factor simulation results show that the first broad band starting at 1.78 eV in the spectra comprises several vibrational progression peaks of two totally symmetric modes with the corresponding frequencies of 296 and 354 cm{sup −1}.

  1. Determinants of capital structure and financial crisis impact: evidence

    OpenAIRE

    Proença, Pedro Miguel Correia

    2012-01-01

    Mestrado em contabilidade The objectives of this empirical work are to investigate the determinants of Portuguese SMEs capital structure, evaluate whether and how the impacts of those determinants affect the debt ratios and examine the effects of financial crisis and industry on Portuguese SMEs capital structure. The sample used considers the period 2007-2010, resulting in 12.857 Portugues e SMEs per year observations. R...

  2. Transaction cost determinants of credit governance structures of ...

    African Journals Online (AJOL)

    This paper explores transaction cost determinants of credit governance structures (CGS) of commercial banks in Tanzania. Descriptive statistics, linear regression model, binary and multinomial logistic regression models were employed for analysis. Findings revealed four modes of credit governance structures that are ...

  3. NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study

    Science.gov (United States)

    Dikmen, Gökhan; Alver, Özgür; Parlak, Cemal

    2018-04-01

    Solvent dependent structural properties of 4-carboxy phenylboronic acid (4-cpba) were investigated by X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) spectroscopic methods. The molecular structure and geometric parameters were determined by some computational methods such as B3LYP/6-31 + G(3df,p), HF/aug-cc-pvtz and MP2/6-31G(d). Detailed elucidation of the structural and spectroscopic properties of 4-cpba was carried out with 1H, HETCOR and DOSY NMR experiments. Solvent effects on the structural properties were monitored on the changes of 1H NMR spectra by using various solvents and it was observed that 4-cpba shows serious structural preferences depending on the solvent used.

  4. The Determinants of Capital Structure: Some Evidence from Banks

    OpenAIRE

    Heider, Florian; Gropp, Reint

    2008-01-01

    This paper documents that standard cross-sectional determinants of firm leverage also apply to the capital structure of large banks in the United States and Europe. We find a remarkable consistency in sign, significance and economic magnitude. Like non-financial firms, banks appear to have stable capital structures at levels that are specific to each individual bank. The results suggest that capital requirements may only be of second-order importance for banks’ capital structures and confirm ...

  5. Labor Market Structure and Salary Determination among Professional Basketball Players.

    Science.gov (United States)

    Wallace, Michael

    1988-01-01

    The author investigates the labor market structure and determinants of salaries for professional basketball players. An expanded version of the resource perspective is used. A three-tiered model of labor market segmentation is revealed for professional basketball players, but other variables also are important in salary determination. (Author/CH)

  6. Denotational, Causal, and Operational Determinism in Event Structures

    NARCIS (Netherlands)

    Rensink, Arend; Kirchner, H.

    1996-01-01

    Determinism of labelled transition systems and trees is a concept of theoretical and practical importance. We study its generalisation to event structures. It turns out that the result depends on what characterising property of tree determinism one sets out to generalise. We present three distinct

  7. Denotational, Causal, and Operational Determinism in Event Structures

    NARCIS (Netherlands)

    Rensink, Arend

    Determinism is a theoretically and practically important concept in labelled transition systems and trees. We study its generalisation to event structures. It turns out that the result depends on what characterising property of tree determinism one sets out to generalise. We present three distinct

  8. Geometrical formulation of the conformal Ward identity

    International Nuclear Information System (INIS)

    Kachkachi, M.

    2002-08-01

    In this paper we use deep ideas in complex geometry that proved to be very powerful in unveiling the Polyakov measure on the moduli space of Riemann surfaces and lead to obtain the partition function of perturbative string theory for 2, 3, 4 loops. Indeed, a geometrical interpretation of the conformal Ward identity in two dimensional conformal field theory is proposed: the conformal anomaly is interpreted as a deformation of the complex structure of the basic Riemann surface. This point of view is in line with the modern trend of geometric quantizations that are based on deformations of classical structures. Then, we solve the conformal Ward identity by using this geometrical formalism. (author)

  9. Initial singularity and pure geometric field theories

    Science.gov (United States)

    Wanas, M. I.; Kamal, Mona M.; Dabash, Tahia F.

    2018-01-01

    In the present article we use a modified version of the geodesic equation, together with a modified version of the Raychaudhuri equation, to study initial singularities. These modified equations are used to account for the effect of the spin-torsion interaction on the existence of initial singularities in cosmological models. Such models are the results of solutions of the field equations of a class of field theories termed pure geometric. The geometric structure used in this study is an absolute parallelism structure satisfying the cosmological principle. It is shown that the existence of initial singularities is subject to some mathematical (geometric) conditions. The scheme suggested for this study can be easily generalized.

  10. Determining the Thickness and the Sub-Structure Details of the Magnetopause from MMS Data

    Science.gov (United States)

    Manuzzo, R.; Belmont, G.; Rezeau, L.

    2017-12-01

    The magnetopause thickness, like its mean location, is a notion that can have different meanings depending which parameters are considered (magnetic field or plasma properties). In any case, all the determinations have been done, up to now, considering the magnetopause boundary as a structure strictly stationary and 1D (or with a simple curvature). These determinations have shown to be very sensitive to the accuracy of the normal direction, because it affects the projection of the quantities of interest in studying geometrical sensitive phenomena such as the magnetic reconnection. Furthermore, the 1D stationary assumptions are likely to be rarely verified at the real magnetopause. The high quality measurements of MMS and their high time resolution now allow investigating the magnetopause structure in its more delicate features and with an unequal spatio-temporal accuracy. We make use here of the MDD tool developed by [Shi et al., 2005], which gives the dimensionality of the gradients from the four-point measurements of MMS and allows estimating the direction of the local normal when defined. Extending this method to various quantities, we can draw their profiles as functions of a physical abscissa (length instead of time) along a sensible normal. This procedure allows answering quantitatively the questions concerning the locations and the thicknesses of the different sub-structures encountered inside the "global magnetopause" [Rezeau, 2017, paper submitted to JGR-Space Physics].

  11. Integral membrane protein structure determination using pseudocontact shifts

    Energy Technology Data Exchange (ETDEWEB)

    Crick, Duncan J.; Wang, Jue X. [University of Cambridge, Department of Biochemistry (United Kingdom); Graham, Bim; Swarbrick, James D. [Monash University, Monash Institute of Pharmaceutical Sciences (Australia); Mott, Helen R.; Nietlispach, Daniel, E-mail: dn206@cam.ac.uk [University of Cambridge, Department of Biochemistry (United Kingdom)

    2015-04-15

    Obtaining enough experimental restraints can be a limiting factor in the NMR structure determination of larger proteins. This is particularly the case for large assemblies such as membrane proteins that have been solubilized in a membrane-mimicking environment. Whilst in such cases extensive deuteration strategies are regularly utilised with the aim to improve the spectral quality, these schemes often limit the number of NOEs obtainable, making complementary strategies highly beneficial for successful structure elucidation. Recently, lanthanide-induced pseudocontact shifts (PCSs) have been established as a structural tool for globular proteins. Here, we demonstrate that a PCS-based approach can be successfully applied for the structure determination of integral membrane proteins. Using the 7TM α-helical microbial receptor pSRII, we show that PCS-derived restraints from lanthanide binding tags attached to four different positions of the protein facilitate the backbone structure determination when combined with a limited set of NOEs. In contrast, the same set of NOEs fails to determine the correct 3D fold. The latter situation is frequently encountered in polytopical α-helical membrane proteins and a PCS approach is thus suitable even for this particularly challenging class of membrane proteins. The ease of measuring PCSs makes this an attractive route for structure determination of large membrane proteins in general.

  12. Structural determination of intact proteins using mass spectrometry

    Science.gov (United States)

    Kruppa, Gary [San Francisco, CA; Schoeniger, Joseph S [Oakland, CA; Young, Malin M [Livermore, CA

    2008-05-06

    The present invention relates to novel methods of determining the sequence and structure of proteins. Specifically, the present invention allows for the analysis of intact proteins within a mass spectrometer. Therefore, preparatory separations need not be performed prior to introducing a protein sample into the mass spectrometer. Also disclosed herein are new instrumental developments for enhancing the signal from the desired modified proteins, methods for producing controlled protein fragments in the mass spectrometer, eliminating complex microseparations, and protein preparatory chemical steps necessary for cross-linking based protein structure determination.Additionally, the preferred method of the present invention involves the determination of protein structures utilizing a top-down analysis of protein structures to search for covalent modifications. In the preferred method, intact proteins are ionized and fragmented within the mass spectrometer.

  13. BIRTHDAY CAKE ACTIVITY STRUCTURED ARRANGEMENT FOR HELPING CHILDREN DETERMINING QUANTITIES

    Directory of Open Access Journals (Sweden)

    Neni Mariana

    2010-07-01

    Full Text Available Few researches have been concerned about relation between children’s spatialthinking and number sense. Narrowing for this small research, we focused onone component of spatial thinking, that is structuring objects, and onecomponent of number senses, that is cardinality by determining quantities. Thisstudy focused on a design research that was conducted in Indonesia in which weinvestigated pre-school children’s (between 2 and 3.5 years old ability inmaking structured arrangement and their ability to determine the quantities bylooking at the arrangements. The result shows us that some of the children wereable to make such arrangement. However, the children found difficulties eitherto determine quantities from those arrangements or to compare some structuresto easily recognize number of objects.Keywords: structures, structured arrangement, cardinality DOI: http://dx.doi.org/10.22342/jme.1.1.790.53-70

  14. Energy group structure determination using particle swarm optimization

    International Nuclear Information System (INIS)

    Yi, Ce; Sjoden, Glenn

    2013-01-01

    Highlights: ► Particle swarm optimization is applied to determine broad group structure. ► A graph representation of the broad group structure problem is introduced. ► The approach is tested on a fuel-pin model. - Abstract: Multi-group theory is widely applied for the energy domain discretization when solving the Linear Boltzmann Equation. To reduce the computational cost, fine group cross libraries are often down-sampled into broad group cross section libraries. Cross section data collapsing generally involves two steps: Firstly, the broad group structure has to be determined; secondly, a weighting scheme is used to evaluate the broad cross section library based on the fine group cross section data and the broad group structure. A common scheme is to average the fine group cross section weighted by the fine group flux. Cross section collapsing techniques have been intensively researched. However, most studies use a pre-determined group structure, open based on experience, to divide the neutron energy spectrum into thermal, epi-thermal, fast, etc. energy range. In this paper, a swarm intelligence algorithm, particle swarm optimization (PSO), is applied to optimize the broad group structure. A graph representation of the broad group structure determination problem is introduced. And the swarm intelligence algorithm is used to solve the graph model. The effectiveness of the approach is demonstrated using a fuel-pin model

  15. Development of XAFS Into a Structure Determination Technique

    Science.gov (United States)

    Stern, E. A.

    After the detection of diffraction of x-rays by M. Laue in 1912, the technique was soon applied to structure determination by Bragg within a year. On the other hand, although the edge steps in X-Ray absorption were discovered even earlier by Barkla and both the near edge (XANES) and extended X-Ray fine structure (EXAFS) past the edge were detected by 1929, it still took over 40 years to realize the structure information contained in this X-Ray absorption fine structure (XAFS). To understand this delay a brief historical review of the development of the scientific ideas that transformed XAFS into the premiere technique for local structure determination is given. The development includes both advances in theoretical understanding and calculational capabilities, and in experimental facilities, especially synchrotron radiation sources. The present state of the XAFS technique and its capabilities are summarized.

  16. Stock price prediction using geometric Brownian motion

    Science.gov (United States)

    Farida Agustini, W.; Restu Affianti, Ika; Putri, Endah RM

    2018-03-01

    Geometric Brownian motion is a mathematical model for predicting the future price of stock. The phase that done before stock price prediction is determine stock expected price formulation and determine the confidence level of 95%. On stock price prediction using geometric Brownian Motion model, the algorithm starts from calculating the value of return, followed by estimating value of volatility and drift, obtain the stock price forecast, calculating the forecast MAPE, calculating the stock expected price and calculating the confidence level of 95%. Based on the research, the output analysis shows that geometric Brownian motion model is the prediction technique with high rate of accuracy. It is proven with forecast MAPE value ≤ 20%.

  17. Capital Structure Determinants of Small and Medium Enterprises in Croatia

    Directory of Open Access Journals (Sweden)

    Nataša Šarlija

    2016-09-01

    Full Text Available Most of the research about capital structure is focused towards two theories: trade off theory (TOT and pecking order theory (POT. The idea is to explore which theory works better in certain conditions and identify the key determinants that affect the capital structure of the company. However, in different countries different determinants with opposite relation to the leverage are found to be significant. Besides, most of the previous researches are oriented on listed companies. The aim of this paper is to analyse the capital structure of small and medium enterprises in Croatia through the analysis of the fundamental determinants of the capital structure. The research was conducted on a data sample of 500 SMEs in Croatia in the period of 2005–2011. On the unbalanced panel data set a linear regression is applied. Influence of determinants on leverage is estimated by a static panel model with random effect and with fixed effect estimation. Four capital structure determinants are analysed: growth, size, profitability and tangible assets. The results of this research support the pecking order theory confirming that SMEs in Croatia are primarily financed frominternally generated funds that affect profitability, growth, tangible assets and enterprise size.

  18. Geometric group theory

    CERN Document Server

    Druţu, Cornelia

    2018-01-01

    The key idea in geometric group theory is to study infinite groups by endowing them with a metric and treating them as geometric spaces. This applies to many groups naturally appearing in topology, geometry, and algebra, such as fundamental groups of manifolds, groups of matrices with integer coefficients, etc. The primary focus of this book is to cover the foundations of geometric group theory, including coarse topology, ultralimits and asymptotic cones, hyperbolic groups, isoperimetric inequalities, growth of groups, amenability, Kazhdan's Property (T) and the Haagerup property, as well as their characterizations in terms of group actions on median spaces and spaces with walls. The book contains proofs of several fundamental results of geometric group theory, such as Gromov's theorem on groups of polynomial growth, Tits's alternative, Stallings's theorem on ends of groups, Dunwoody's accessibility theorem, the Mostow Rigidity Theorem, and quasiisometric rigidity theorems of Tukia and Schwartz. This is the f...

  19. Geometric and engineering drawing

    CERN Document Server

    Morling, K

    2010-01-01

    The new edition of this successful text describes all the geometric instructions and engineering drawing information that are likely to be needed by anyone preparing or interpreting drawings or designs with plenty of exercises to practice these principles.

  20. Geometric ghosts and unitarity

    International Nuclear Information System (INIS)

    Ne'eman, Y.

    1980-09-01

    A review is given of the geometrical identification of the renormalization ghosts and the resulting derivation of Unitarity equations (BRST) for various gauges: Yang-Mills, Kalb-Ramond, and Soft-Group-Manifold

  1. Asymptotic and geometrical quantization

    International Nuclear Information System (INIS)

    Karasev, M.V.; Maslov, V.P.

    1984-01-01

    The main ideas of geometric-, deformation- and asymptotic quantizations are compared. It is shown that, on the one hand, the asymptotic approach is a direct generalization of exact geometric quantization, on the other hand, it generates deformation in multiplication of symbols and Poisson brackets. Besides investigating the general quantization diagram, its applications to the calculation of asymptotics of a series of eigenvalues of operators possessing symmetry groups are considered

  2. In cellulo structure determination of a novel cypovirus polyhedrin

    International Nuclear Information System (INIS)

    Axford, Danny; Ji, Xiaoyun; Stuart, David I.; Sutton, Geoff

    2014-01-01

    The crystal structure of a previously unsolved type of cypovirus polyhedrin has been determined from data collected directly from frozen live insect cells. This work demonstrates that with the use of a microfocus synchrotron beam the structure of a novel viral polyhedrin could be successfully determined from microcrystals within cells, removing the preparatory step of sample isolation and maintaining a favourable biological environment. The data obtained are of high quality, comparable to that obtained from isolated crystals, and enabled a facile structure determination. A small but significant difference is observed between the unit-cell parameters and the mosaic spread of in cellulo and isolated crystals, suggesting that even these robust crystals are adversely affected by removal from the cell

  3. Birthday Cake Activity Structured Arrangement for Helping Children Determining Quantities

    Directory of Open Access Journals (Sweden)

    Neni Mariana

    2010-07-01

    Full Text Available Few researches have been concerned about relation between children’s spatial thinking and number sense. Narrowing for this small research, we focused on one component of spatial thinking, that is structuring objects, and one component of number senses, that is cardinality by determining quantities. This study focused on a design research that was conducted in Indonesia in which we investigated pre-school children’s (between 2 and 3.5 years old ability in making structured arrangement and their ability to determine the quantities by looking at the arrangements. The result shows us that some of the children were able to make such arrangement. However, the children found difficulties either to determine quantities from those arrangements or to compare some structures to easily recognize number of objects.

  4. Nucleic acid helix structure determination from NMR proton chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Werf, Ramon M. van der; Tessari, Marco; Wijmenga, Sybren S., E-mail: S.Wijmenga@science.ru.nl [Radboud University Nijmegen, Department of Biophysical Chemistry, Institute of Molecules and Materials (Netherlands)

    2013-06-15

    We present a method for de novo derivation of the three-dimensional helix structure of nucleic acids using non-exchangeable proton chemical shifts as sole source of experimental restraints. The method is called chemical shift de novo structure derivation protocol employing singular value decomposition (CHEOPS) and uses iterative singular value decomposition to optimize the structure in helix parameter space. The correct performance of CHEOPS and its range of application are established via an extensive set of structure derivations using either simulated or experimental chemical shifts as input. The simulated input data are used to assess in a defined manner the effect of errors or limitations in the input data on the derived structures. We find that the RNA helix parameters can be determined with high accuracy. We finally demonstrate via three deposited RNA structures that experimental proton chemical shifts suffice to derive RNA helix structures with high precision and accuracy. CHEOPS provides, subject to further development, new directions for high-resolution NMR structure determination of nucleic acids.

  5. Geometric Rationalization for Freeform Architecture

    KAUST Repository

    Jiang, Caigui

    2016-06-20

    The emergence of freeform architecture provides interesting geometric challenges with regards to the design and manufacturing of large-scale structures. To design these architectural structures, we have to consider two types of constraints. First, aesthetic constraints are important because the buildings have to be visually impressive. Sec- ond, functional constraints are important for the performance of a building and its e cient construction. This thesis contributes to the area of architectural geometry. Specifically, we are interested in the geometric rationalization of freeform architec- ture with the goal of combining aesthetic and functional constraints and construction requirements. Aesthetic requirements typically come from designers and architects. To obtain visually pleasing structures, they favor smoothness of the building shape, but also smoothness of the visible patterns on the surface. Functional requirements typically come from the engineers involved in the construction process. For exam- ple, covering freeform structures using planar panels is much cheaper than using non-planar ones. Further, constructed buildings have to be stable and should not collapse. In this thesis, we explore the geometric rationalization of freeform archi- tecture using four specific example problems inspired by real life applications. We achieve our results by developing optimization algorithms and a theoretical study of the underlying geometrical structure of the problems. The four example problems are the following: (1) The design of shading and lighting systems which are torsion-free structures with planar beams based on quad meshes. They satisfy the functionality requirements of preventing light from going inside a building as shad- ing systems or reflecting light into a building as lighting systems. (2) The Design of freeform honeycomb structures that are constructed based on hex-dominant meshes with a planar beam mounted along each edge. The beams intersect without

  6. On geometrized gravitation theories

    International Nuclear Information System (INIS)

    Logunov, A.A.; Folomeshkin, V.N.

    1977-01-01

    General properties of the geometrized gravitation theories have been considered. Geometrization of the theory is realized only to the extent that by necessity follows from an experiment (geometrization of the density of the matter Lagrangian only). Aor a general case the gravitation field equations and the equations of motion for matter are formulated in the different Riemann spaces. A covariant formulation of the energy-momentum conservation laws is given in an arbitrary geometrized theory. The noncovariant notion of ''pseudotensor'' is not required in formulating the conservation laws. It is shown that in the general case (i.e., when there is an explicit dependence of the matter Lagrangian density on the covariant derivatives) a symmetric energy-momentum tensor of the matter is explicitly dependent on the curvature tensor. There are enlisted different geometrized theories that describe a known set of the experimental facts. The properties of one of the versions of the quasilinear geometrized theory that describes the experimental facts are considered. In such a theory the fundamental static spherically symmetrical solution has a singularity only in the coordinate origin. The theory permits to create a satisfactory model of the homogeneous nonstationary Universe

  7. Determinants of Capital Structure in Non-Financial Companies

    OpenAIRE

    Kühnhausen, Fabian; Stieber, Harald W.

    2014-01-01

    In this paper, we evaluate firm-, industry- and country-specific factors determining a firm's capital structure. The empirical validity of several capital structure theories has been ambiguous so far. We shed light on the main drivers of leverage and depict differences in industry and country characteristics. Using a short panel data set with a large cross-section, we are able to show that firm size, industry leverage, industry growth and tax shield positively affect leverage ratios, while pr...

  8. A study on determinants of capital structure in India

    Directory of Open Access Journals (Sweden)

    Anshu Handoo

    2014-09-01

    Full Text Available The paper identifies the most important determinants of capital structure of 870 listed Indian firms comprising both private sector companies and government companies for the period 2001–2010. Ten independent variables and three dependent variables have been tested using regression analysis. It has been concluded that factors such as profitability, growth, asset tangibility, size, cost of debt, tax rate, and debt serving capacity have significant impact on the leverage structure chosen by firms in the Indian context.

  9. Sulfated oligosaccharide structures, as determined by NMR techniques

    International Nuclear Information System (INIS)

    Noseda, M.D.; Duarte, M.E.R.; Tischer, C.A.; Gorin, P.A.J.; Cerezo, A.S.

    1997-01-01

    Carrageenans are sulfated polysaccharides, produced by red seaweeds (Rhodophyta), that have important biological and physico-chemical properties. Using partial autohydrolysis, we obtained sulfated oligosaccharides from a λ-carrageenan (Noseda and Cerezo, 1993). These oligosaccharides are valuable not only for the study of the structures of the parent carrageenans but also for their possible biological activities. In this work we determined the chemical structure of one of the sulfated oligosaccharides using 1D and 2D NMR techniques. (author)

  10. Determinants of Market Structure and the Airline Industry

    Science.gov (United States)

    Raduchel, W.

    1972-01-01

    The general economic determinants of market structure are outlined with special reference to the airline industry. Included are the following facets: absolute size of firms; distributions of firms by size; concentration; entry barriers; product and service differentiation; diversification; degrees of competition; vertical integration; market boundaries; and economies of scale. Also examined are the static and dynamic properties of market structure in terms of mergers, government policies, and economic growth conditions.

  11. Generative probabilistic models extend the scope of inferential structure determination

    DEFF Research Database (Denmark)

    Olsson, Simon; Boomsma, Wouter; Frellsen, Jes

    2011-01-01

    demonstrate that the use of generative probabilistic models instead of physical forcefields in the Bayesian formalism is not only conceptually attractive, but also improves precision and efficiency. Our results open new vistas for the use of sophisticated probabilistic models of biomolecular structure......Conventional methods for protein structure determination from NMR data rely on the ad hoc combination of physical forcefields and experimental data, along with heuristic determination of free parameters such as weight of experimental data relative to a physical forcefield. Recently, a theoretically...

  12. Rotational characterization of methyl methacrylate: Internal dynamics and structure determination

    Science.gov (United States)

    Herbers, Sven; Wachsmuth, Dennis; Obenchain, Daniel A.; Grabow, Jens-Uwe

    2018-01-01

    Rotational constants, Watson's S centrifugal distortion coefficients, and internal rotation parameters of the two most stable conformers of methyl methacrylate were retrieved from the microwave spectrum. Splittings of rotational energy levels were caused by two non equivalent methyl tops. Constraining the centrifugal distortion coefficients and internal rotation parameters to the values of the main isotopologues, the rotational constants of all single substituted 13C and 18O isotopologues were determined. From these rotational constants the substitution structures and semi-empirical zero point structures of both conformers were precisely determined.

  13. Organizational Structure as a Determinant of Job Burnout.

    Science.gov (United States)

    Bilal, Atif; Ahmed, Hafiz Mushtaq

    2017-03-01

    This exploratory study determined the impact of organizational structure, particularly participation in decision making, instrumental communication, formalization, integration, and promotional opportunity, on burnout among Pakistani pediatric nurses. Data were collected from pediatric nurses working for Punjab's largest state-run hospital. The findings revealed that participation in decision making, instrumental communication, and promotional opportunity prevented burnout. Formalization contributed to burnout but integration was not related to burnout. Quite interestingly, except for supervisory status, most control variables for this study were not significantly related to emotional burnout. Hence, the hypothesis that organizational structure is a determinant of job burnout was accepted.

  14. NMR strategies to support medicinal chemistry workflows for primary structure determination.

    Science.gov (United States)

    Oguadinma, Paul; Bilodeau, Francois; LaPlante, Steven R

    2017-01-15

    Central to drug discovery is the correct characterization of the primary structures of compounds. In general, medicinal chemists make great synthetic and characterization efforts to deliver the intended compounds. However, there are occasions which incorrect compounds are presented, such as those reported for Bosutinib and TIC10. This may be due to a variety of reasons such as uncontrolled reaction schemes, reliance on limited characterization techniques (LC-MS and/or 1D 1H NMR spectra), or even the lack of availability or knowledge of characterization strategies. Here, we present practical NMR approaches that support medicinal chemist workflows for addressing compound characterization issues and allow for reliable primary structure determinations. These strategies serve to differentiate between regioisomers and geometric isomers, distinguish between N- versus O-alkyl analogues, and identify rotamers and atropisomers. Overall, awareness and application of these available NMR methods (e.g. HMBC/HSQC, ROESY and VT experiments, to name only a few) should help practicing chemists to reveal chemical phenomena and avoid mis-assignment of the primary structures of compounds. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. High-throughput determination of RNA structure by proximity ligation.

    Science.gov (United States)

    Ramani, Vijay; Qiu, Ruolan; Shendure, Jay

    2015-09-01

    We present an unbiased method to globally resolve RNA structures through pairwise contact measurements between interacting regions. RNA proximity ligation (RPL) uses proximity ligation of native RNA followed by deep sequencing to yield chimeric reads with ligation junctions in the vicinity of structurally proximate bases. We apply RPL in both baker's yeast (Saccharomyces cerevisiae) and human cells and generate contact probability maps for ribosomal and other abundant RNAs, including yeast snoRNAs, the RNA subunit of the signal recognition particle and the yeast U2 spliceosomal RNA homolog. RPL measurements correlate with established secondary structures for these RNA molecules, including stem-loop structures and long-range pseudoknots. We anticipate that RPL will complement the current repertoire of computational and experimental approaches in enabling the high-throughput determination of secondary and tertiary RNA structures.

  16. Orientation determination of interfacial beta-sheet structures in situ.

    Science.gov (United States)

    Nguyen, Khoi Tan; King, John Thomas; Chen, Zhan

    2010-07-01

    Structural information such as orientations of interfacial proteins and peptides is important for understanding properties and functions of such biological molecules, which play crucial roles in biological applications and processes such as antimicrobial selectivity, membrane protein activity, biocompatibility, and biosensing performance. The alpha-helical and beta-sheet structures are the most widely encountered secondary structures in peptides and proteins. In this paper, for the first time, a method to quantify the orientation of the interfacial beta-sheet structure using a combined attenuated total reflectance Fourier transformation infrared spectroscopic (ATR-FTIR) and sum frequency generation (SFG) vibrational spectroscopic study was developed. As an illustration of the methodology, the orientation of tachyplesin I, a 17 amino acid peptide with an antiparallel beta-sheet, adsorbed to polymer surfaces as well as associated with a lipid bilayer was determined using the regular and chiral SFG spectra, together with polarized ATR-FTIR amide I signals. Both the tilt angle (theta) and the twist angle (psi) of the beta-sheet at interfaces are determined. The developed method in this paper can be used to obtain in situ structural information of beta-sheet components in complex molecules. The combination of this method and the existing methodology that is currently used to investigate alpha-helical structures will greatly broaden the application of optical spectroscopy in physical chemistry, biochemistry, biophysics, and structural biology.

  17. Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M = Sc–Ni)

    International Nuclear Information System (INIS)

    Chun-Mei, Tang; Wei-Hua, Zhu; Kai-Ming, Deng

    2010-01-01

    This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C 20 F 20 (M = Sc–Ni). The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C 20 F 20 -4. The inclusion energy, zero-point energy, and energy gap calculations tell us that N@C 20 F 20 -4 should be thermodynamically and kinetically stablest. M@C 20 F 20 -4 (M = Sc–Co) possesses high magnetic moments varied from 1 to 6 μ B , while Ni@C 20 F 20 -4 is nonmagnetic. The Ni–C bond in Ni@C 20 F 20 -4 contains both the covalent and ionic characters

  18. Direct electron crystallographic determination of zeolite zonal structures

    International Nuclear Information System (INIS)

    Dorset, Douglas L.; Gilmore, Christopher J.; Jorda, Jose Luis; Nicolopoulos, Stavros

    2007-01-01

    The prospect for improving the success of ab initio zeolite structure investigations with electron diffraction data is evaluated. First of all, the quality of intensities obtained by precession electron diffraction at small hollow cone illumination angles is evaluated for seven representative materials: ITQ-1, ITQ-7, ITQ-29, ZSM-5, ZSM-10, mordenite, and MCM-68. It is clear that, for most examples, an appreciable fraction of a secondary scattering perturbation is removed by precession at small angles. In one case, ZSM-10, it can also be argued that precession diffraction produces a dramatically improved 'kinematical' data set. There seems to no real support for application of a Lorentz correction to these data and there is no reason to expect for any of these samples that a two-beam dynamical scattering relationship between structure factor amplitude and observed intensity should be valid. Removal of secondary scattering by the precession mode appears to facilitate ab initio structure analysis. Most zeolite structures investigated could be solved by maximum entropy and likelihood phasing via error-correcting codes when precession data were used. Examples include the projected structure of mordenite that could not be determined from selected area data alone. One anomaly is the case of ZSM-5, where the best structure determination in projection is made from selected area diffraction data. In a control study, the zonal structure of SSZ-48 could be determined from selected area diffraction data by either maximum entropy and likelihood or traditional direct methods. While the maximum entropy and likelihood approach enjoys some advantages over traditional direct methods (non-dependence on predicted phase invariant sums), some effort must be made to improve the figures of merit used to identify potential structure solutions

  19. Document boundary determination using structural and lexical analysis

    Science.gov (United States)

    Taghva, Kazem; Cartright, Marc-Allen

    2009-01-01

    The document boundary determination problem is the process of identifying individual documents in a stack of papers. In this paper, we report on a classification system for automation of this process. The system employs features based on document structure and lexical content. We also report on experimental results to support the effectiveness of this system.

  20. New method to determine structures in thermonuclear plasmas

    International Nuclear Information System (INIS)

    Tanzi, C.P.

    1998-01-01

    The information from tomographic methods is not always sufficient to determine fast changing structures, e.g. very hot plasmas. A new method has been developed by means of which, among other things, physical mechanisms of plasma instability can be disentangled. 4 refs

  1. Dynamic Capital Structure: Dynamics, Determinants and Speed of Adjustment

    NARCIS (Netherlands)

    Tamirat, A.S.; Trujillo Barrera, A.A.; Pennings, J.M.E.

    2017-01-01

    The corporate finance literature has focused on explaining the determinants of firms target capital structure and speed of adjustment using the well-established theories such as pecking order, signaling and trade-off theories. However, less attention has been paid to understanding the financing

  2. Farm Target Capital Structure: Dynamics, Determinants and Speed of Adjustment

    NARCIS (Netherlands)

    Tamirat, A.S.; Trujillo Barrera, A.A.; Pennings, J.M.E.

    2017-01-01

    The corporate finance literature has focused on explaining the determinants of firms target capital structure and speed of adjustment using the well-established theories such as pecking order, signaling and trade-off theories. However, less attention has been paid to understanding the financing

  3. A Laboratory Exercise in the Determination of Carbohydrate Structures.

    Science.gov (United States)

    White, Bernard J.; Robyt, John F.

    1988-01-01

    Describes an experiment in which students are given a naturally occurring oligosaccharide as an unknown and are asked to determine both its monosaccharide composition and its structure. Discusses methods and experimental techniques including thin layer chromatography and the use of enzymes. (CW)

  4. Determining modulus of elasticity of ancient structural timber

    Science.gov (United States)

    Houjiang Zhang; Lei Zhu; Yanliang Sun; Xiping Wang; Haicheng Yan

    2011-01-01

    During maintenance of ancient timber architectures, it is important to determine mechanical properties of the wood component materials non-destructively and effectively, so that degraded members may be replaced or repaired to avoid structural failure. Experimental materials are four larch (Larix principis-rupprechtii Mayr.) components, which were taken down from the...

  5. Birthday Cake Activity Structured Arrangement for Helping Children Determining Quantities

    Science.gov (United States)

    Mariana, Neni

    2010-01-01

    Few researches have been concerned about relation between children's spatial thinking and number sense. Narrowing for this small research, we focused on one component of spatial thinking, that is structuring objects, and one component of number senses, that is cardinality by determining quantities. This study focused on a design research that was…

  6. Macromolecular structure determination in the post-genome era

    International Nuclear Information System (INIS)

    Kuhn, P.; Soltis, S.M.

    2001-01-01

    Recent advances in genetics, molecular biology and crystallographic instrumentation and methodology have led to a revolution in the field of Structural Molecular Biology (SMB). These combined advances have paved the way to a more complete and detailed understanding of the biological macromolecules that make up an organism, both in terms of their individual functions and also the interactions between them. In this paper we describe a large-scale, genomic approach to the three-dimensional structure determination of macromolecules and their complexes, using high-throughput methodology to streamline all aspects of the process. This task requires the development of automated high-intensity synchrotron beam lines for X-ray diffraction data collection from single crystal samples. Furthermore, these beam lines must be operated within a sophisticated software and hardware environment, which is capable of delivering a completely automated structure determination pipeline. The SMB resource at SSRL is developing a system for the structure determination steps of this process, starting with the initial characterization of the frozen sample, followed by data collection, data reduction, phase determination, and model building. This paper focuses on the data collection elements of this high-throughput system

  7. From bacterial to human dihydrouridine synthase: automated structure determination

    Energy Technology Data Exchange (ETDEWEB)

    Whelan, Fiona, E-mail: fiona.whelan@york.ac.uk; Jenkins, Huw T., E-mail: fiona.whelan@york.ac.uk [The University of York, Heslington, York YO10 5DD (United Kingdom); Griffiths, Samuel C. [University of Oxford, Headington, Oxford OX3 7BN (United Kingdom); Byrne, Robert T. [Ludwig-Maximilians-University Munich, Feodor-Lynen-Strasse 25, 81377 Munich (Germany); Dodson, Eleanor J.; Antson, Alfred A., E-mail: fiona.whelan@york.ac.uk [The University of York, Heslington, York YO10 5DD (United Kingdom)

    2015-06-30

    The crystal structure of a human dihydrouridine synthase, an enzyme associated with lung cancer, with 18% sequence identity to a T. maritima enzyme, has been determined at 1.9 Å resolution by molecular replacement after extensive molecular remodelling of the template. The reduction of uridine to dihydrouridine at specific positions in tRNA is catalysed by dihydrouridine synthase (Dus) enzymes. Increased expression of human dihydrouridine synthase 2 (hDus2) has been linked to pulmonary carcinogenesis, while its knockdown decreased cancer cell line viability, suggesting that it may serve as a valuable target for therapeutic intervention. Here, the X-ray crystal structure of a construct of hDus2 encompassing the catalytic and tRNA-recognition domains (residues 1–340) determined at 1.9 Å resolution is presented. It is shown that the structure can be determined automatically by phenix.mr-rosetta starting from a bacterial Dus enzyme with only 18% sequence identity and a significantly divergent structure. The overall fold of the human Dus2 is similar to that of bacterial enzymes, but has a larger recognition domain and a unique three-stranded antiparallel β-sheet insertion into the catalytic domain that packs next to the recognition domain, contributing to domain–domain interactions. The structure may inform the development of novel therapeutic approaches in the fight against lung cancer.

  8. From bacterial to human dihydrouridine synthase: automated structure determination

    International Nuclear Information System (INIS)

    Whelan, Fiona; Jenkins, Huw T.; Griffiths, Samuel C.; Byrne, Robert T.; Dodson, Eleanor J.; Antson, Alfred A.

    2015-01-01

    The crystal structure of a human dihydrouridine synthase, an enzyme associated with lung cancer, with 18% sequence identity to a T. maritima enzyme, has been determined at 1.9 Å resolution by molecular replacement after extensive molecular remodelling of the template. The reduction of uridine to dihydrouridine at specific positions in tRNA is catalysed by dihydrouridine synthase (Dus) enzymes. Increased expression of human dihydrouridine synthase 2 (hDus2) has been linked to pulmonary carcinogenesis, while its knockdown decreased cancer cell line viability, suggesting that it may serve as a valuable target for therapeutic intervention. Here, the X-ray crystal structure of a construct of hDus2 encompassing the catalytic and tRNA-recognition domains (residues 1–340) determined at 1.9 Å resolution is presented. It is shown that the structure can be determined automatically by phenix.mr-rosetta starting from a bacterial Dus enzyme with only 18% sequence identity and a significantly divergent structure. The overall fold of the human Dus2 is similar to that of bacterial enzymes, but has a larger recognition domain and a unique three-stranded antiparallel β-sheet insertion into the catalytic domain that packs next to the recognition domain, contributing to domain–domain interactions. The structure may inform the development of novel therapeutic approaches in the fight against lung cancer

  9. Using photoelectron diffraction to determine complex molecular adsorption structures

    International Nuclear Information System (INIS)

    Woodruff, D P

    2010-01-01

    Backscattering photoelectron diffraction, particularly in the energy-scan mode, is now an established technique for determining in a quantitative fashion the local structure of adsorbates on surfaces, and has been used successfully for ∼100 adsorbate phases. The elemental and chemical-state specificity afforded by the characteristic core level photoelectron binding energies means that it has particular advantages for molecular adsorbates, as the local geometry of inequivalent atoms in the molecule can be determined in a largely independent fashion. On the other hand, polyatomic molecules present a general problem for all methods of surface structure determination in that a mismatch of intramolecular distances with interatomic distances on the substrate surface means that the atoms in the adsorbed molecule are generally in low-symmetry sites. The quantities measured experimentally then represent an incoherent sum of the properties of each structural domain that is inequivalent with respect to the substrate point group symmetry. This typically leads to greater ambiguity or precision in the structural solutions. The basic principles of the method are described and illustrated with a simple example involving molecule/substrate bonding through only one constituent atom (TiO 2 -(110)/H 2 O). This example demonstrates the importance of obtaining quantitative local structural information. Further examples illustrate both the successes and the problems of this approach when applied to somewhat more complex molecular adsorbates.

  10. Macromolecular structure determination in the post-genome era

    CERN Document Server

    Kuhn, P

    2001-01-01

    Recent advances in genetics, molecular biology and crystallographic instrumentation and methodology have led to a revolution in the field of Structural Molecular Biology (SMB). These combined advances have paved the way to a more complete and detailed understanding of the biological macromolecules that make up an organism, both in terms of their individual functions and also the interactions between them. In this paper we describe a large-scale, genomic approach to the three-dimensional structure determination of macromolecules and their complexes, using high-throughput methodology to streamline all aspects of the process. This task requires the development of automated high-intensity synchrotron beam lines for X-ray diffraction data collection from single crystal samples. Furthermore, these beam lines must be operated within a sophisticated software and hardware environment, which is capable of delivering a completely automated structure determination pipeline. The SMB resource at SSRL is developing a system...

  11. Geometric Hypergraph Learning for Visual Tracking

    OpenAIRE

    Du, Dawei; Qi, Honggang; Wen, Longyin; Tian, Qi; Huang, Qingming; Lyu, Siwei

    2016-01-01

    Graph based representation is widely used in visual tracking field by finding correct correspondences between target parts in consecutive frames. However, most graph based trackers consider pairwise geometric relations between local parts. They do not make full use of the target's intrinsic structure, thereby making the representation easily disturbed by errors in pairwise affinities when large deformation and occlusion occur. In this paper, we propose a geometric hypergraph learning based tr...

  12. Direct experimental determination of the atomic structure at internal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Browning, N.D. [Oak Ridge National Lab., TN (United States)]|[Illinois Univ., Chicago, IL (United States); Pennycook, S.J. [Oak Ridge National Lab., TN (United States)

    1995-07-01

    A crucial first step in understanding the effect that internal interfaces have on the properties of materials is the ability to determine the atomic structure at the interface. As interfaces can contain atomic disorder, dislocations, segregated impurities and interphases, sensitivity to all of these features is essential for complete experimental characterization. By combining Z-contrast imaging and electron energy loss spectroscopy (EELS) in a dedicated scanning transmission electron microscope (STEM), the ability to probe the structure, bonding and composition at interfaces with the necessary atomic resolution has been obtained. Experimental conditions can be controlled to provide, simultaneously, both incoherent imaging and spectroscopy. This enables interface structures observed in the image to be interpreted intuitively and the bonding in a specified atomic column to be probed directly by EELS. The bonding and structure information can then be correlated using bond-valence sum analysis to produce structural models. This technique is demonstrated for 25{degrees}, 36{degrees} and 67{degrees} symmetric and 45{degrees} and 25{degrees} asymmetric [001] tilt grain boundaries in SrTiO{sub 3} The structures of both types of boundary were found to contain partially occupied columns in the boundary plane. From these experimental results, a series of structural units were identified which could be combined, using continuity of gain boundary structure principles, to construct all [001] tilt boundaries in SrTiO{sub 3}. Using these models, the ability of this technique to address the issues of vacancies and dopant segregation at grain boundaries in electroceramics is discussed.

  13. Global search in photoelectron diffraction structure determination using genetic algorithms

    Energy Technology Data Exchange (ETDEWEB)

    Viana, M L [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil); Muino, R Diez [Donostia International Physics Center DIPC, Paseo Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Soares, E A [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil); Hove, M A Van [Department of Physics and Materials Science, City University of Hong Kong, Hong Kong (China); Carvalho, V E de [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil)

    2007-11-07

    Photoelectron diffraction (PED) is an experimental technique widely used to perform structural determinations of solid surfaces. Similarly to low-energy electron diffraction (LEED), structural determination by PED requires a fitting procedure between the experimental intensities and theoretical results obtained through simulations. Multiple scattering has been shown to be an effective approach for making such simulations. The quality of the fit can be quantified through the so-called R-factor. Therefore, the fitting procedure is, indeed, an R-factor minimization problem. However, the topography of the R-factor as a function of the structural and non-structural surface parameters to be determined is complex, and the task of finding the global minimum becomes tough, particularly for complex structures in which many parameters have to be adjusted. In this work we investigate the applicability of the genetic algorithm (GA) global optimization method to this problem. The GA is based on the evolution of species, and makes use of concepts such as crossover, elitism and mutation to perform the search. We show results of its application in the structural determination of three different systems: the Cu(111) surface through the use of energy-scanned experimental curves; the Ag(110)-c(2 x 2)-Sb system, in which a theory-theory fit was performed; and the Ag(111) surface for which angle-scanned experimental curves were used. We conclude that the GA is a highly efficient method to search for global minima in the optimization of the parameters that best fit the experimental photoelectron diffraction intensities to the theoretical ones.

  14. CAPITAL STRUCTURE DETERMINANTS: EVIDENCE FROM PALESTINE AND EGYPT STOCK EXCHANGES

    Directory of Open Access Journals (Sweden)

    Abdul Razak Abdul Hadi

    2017-04-01

    Full Text Available Abstract -This study is driven by the motivation to examine the capital structure determinants for Palestine Stock Exchange (PEX and Egypt Stock Exchange (EGX. Within the framework of capital structure theories, this study uses Generalized Method of Moments (GMM,1982 as an estimation model employing quarterly panel data analysis during the observed period from 2008 till 2012. The test results from GMM indicate that all the examined determinants have significant relationship with leverage. It has a negative value with liquidity, non-debt tax shield, profitability, size and growth. The Egyptian firms have some uniqueness in its trend. Current assets, debt ratio and liquidity behave positively with leverage except for growth. The other tested determinants in Egyptian companies are found to be not significant.

  15. Geometric approximation algorithms

    CERN Document Server

    Har-Peled, Sariel

    2011-01-01

    Exact algorithms for dealing with geometric objects are complicated, hard to implement in practice, and slow. Over the last 20 years a theory of geometric approximation algorithms has emerged. These algorithms tend to be simple, fast, and more robust than their exact counterparts. This book is the first to cover geometric approximation algorithms in detail. In addition, more traditional computational geometry techniques that are widely used in developing such algorithms, like sampling, linear programming, etc., are also surveyed. Other topics covered include approximate nearest-neighbor search, shape approximation, coresets, dimension reduction, and embeddings. The topics covered are relatively independent and are supplemented by exercises. Close to 200 color figures are included in the text to illustrate proofs and ideas.

  16. Geometrical optical illusionists.

    Science.gov (United States)

    Wade, Nicholas J

    2014-01-01

    Geometrical optical illusions were given this title by Oppel in 1855. Variants on such small distortions of visual space were illustrated thereafter, many of which bear the names of those who first described them. Some original forms of the geometrical optical illusions are shown together with 'perceptual portraits' of those who described them. These include: Roget, Chevreul, Fick, Zöllner, Poggendorff, Hering, Kundt, Delboeuf Mach, Helmholtz, Hermann, von Bezold, Müller-Lyer, Lipps, Thiéry, Wundt, Münsterberg, Ebbinghaus, Titchener, Ponzo, Luckiesh, Sander, Ehrenstein, Gregory, Heard, White, Shepard, and. Lingelbach. The illusions are grouped under the headings of orientation, size, the combination of size and orientation, and contrast. Early theories of illusions, before geometrical optical illusions were so named, are mentioned briefly.

  17. X-ray structure determination and deuteration of nattokinase

    International Nuclear Information System (INIS)

    Yanagisawa, Yasuhide; Chatake, Toshiyuki; Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki; Kawaguchi, Akio; Chiba-Kamosida, Kaori; Ogawa, Megumi; Adachi, Tatsumi; Morimoto, Yukio

    2013-01-01

    X-ray structure determination and deuteration of nattokinase were performed to facilitate neutron crystallographic analysis. Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D 2 O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D 2 O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis

  18. X-ray structure determination and deuteration of nattokinase

    Energy Technology Data Exchange (ETDEWEB)

    Yanagisawa, Yasuhide [Chiba Institute of Science, 15-8 Shiomi-cho, Cho-shi, Chiba 288-025 (Japan); Chatake, Toshiyuki [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan); Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki [Kurashiki University of Science and the Arts, 2640 Nishinoura, Tsurajima-cho, Kurashiki, Okayama 712-8505 (Japan); Kawaguchi, Akio [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan); Chiba-Kamosida, Kaori [Nippon Advanced Technology Co. Ltd, J-PARC, 2-4 Shirane Shirakata, Tokai, Ibaraki 319-1195 (Japan); Ogawa, Megumi; Adachi, Tatsumi [Chiba Institute of Science, 15-8 Shiomi-cho, Cho-shi, Chiba 288-025 (Japan); Morimoto, Yukio [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan)

    2013-11-01

    X-ray structure determination and deuteration of nattokinase were performed to facilitate neutron crystallographic analysis. Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D{sub 2}O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D{sub 2}O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis.

  19. Overconfidence, Managerial Optimism, and the Determinants of Capital Structure

    Directory of Open Access Journals (Sweden)

    Alexandre di Miceli da Silveira

    2008-12-01

    Full Text Available This research examines the determinants of the capital structure of firms introducing a behavioral perspective that has received little attention in corporate finance literature. The following central hypothesis emerges from a set of recently developed theories: firms managed by optimistic and/or overconfident people will choose more levered financing structures than others, ceteris paribus. We propose different proxies for optimism/overconfidence, based on the manager’s status as an entrepreneur or non-entrepreneur, an idea that is supported by theories and solid empirical evidence, as well as on the pattern of ownership of the firm’s shares by its manager. The study also includes potential determinants of capital structure used in earlier research. We use a sample of Brazilian firms listed in the Sao Paulo Stock Exchange (Bovespa in the years 1998 to 2003. The empirical analysis suggests that the proxies for the referred cognitive biases are important determinants of capital structure. We also found as relevant explanatory variables: profitability, size, dividend payment and tangibility, as well as some indicators that capture the firms’ corporate governance standards. These results suggest that behavioral approaches based on human psychology research can offer relevant contributions to the understanding of corporate decision making.

  20. Geometrical method of decoupling

    Directory of Open Access Journals (Sweden)

    C. Baumgarten

    2012-12-01

    Full Text Available The computation of tunes and matched beam distributions are essential steps in the analysis of circular accelerators. If certain symmetries—like midplane symmetry—are present, then it is possible to treat the betatron motion in the horizontal, the vertical plane, and (under certain circumstances the longitudinal motion separately using the well-known Courant-Snyder theory, or to apply transformations that have been described previously as, for instance, the method of Teng and Edwards. In a preceding paper, it has been shown that this method requires a modification for the treatment of isochronous cyclotrons with non-negligible space charge forces. Unfortunately, the modification was numerically not as stable as desired and it was still unclear, if the extension would work for all conceivable cases. Hence, a systematic derivation of a more general treatment seemed advisable. In a second paper, the author suggested the use of real Dirac matrices as basic tools for coupled linear optics and gave a straightforward recipe to decouple positive definite Hamiltonians with imaginary eigenvalues. In this article this method is generalized and simplified in order to formulate a straightforward method to decouple Hamiltonian matrices with eigenvalues on the real and the imaginary axis. The decoupling of symplectic matrices which are exponentials of such Hamiltonian matrices can be deduced from this in a few steps. It is shown that this algebraic decoupling is closely related to a geometric “decoupling” by the orthogonalization of the vectors E[over →], B[over →], and P[over →], which were introduced with the so-called “electromechanical equivalence.” A mathematical analysis of the problem can be traced down to the task of finding a structure-preserving block diagonalization of symplectic or Hamiltonian matrices. Structure preservation means in this context that the (sequence of transformations must be symplectic and hence canonical. When

  1. Sex determination by three-dimensional geometric morphometrics of the vault and midsagittal curve of the neurocranium in a modern Greek population sample.

    Science.gov (United States)

    Chovalopoulou, Maria-Eleni; Valakos, Efstratios D; Manolis, Sotiris K

    2016-06-01

    The aim of this study is to assess sexual dimorphism of adult crania in the vault and midsagittal curve of the vault using three-dimensional geometric morphometric methods. The study sample consisted of 176 crania of known sex (94 males, 82 females) belonging to individuals who lived during the 20th century in Greece. The three-dimensional co-ordinates of 31 ecto-cranial landmarks and 30 semi-landmarks were digitized using a MicroScribe 3DX contact digitizer. Generalized Procrustes analysis (GPA) was used to obtain size and shape variables for statistical analysis. Shape, size and form analyses were carried out by logistic regression and three discriminant function analyses. Results indicate that there are shape differences between sexes. Females in the region of the parietal bones are narrower and the axis forming the frontal and occipital bones is more elongated; the frontal bone is more vertical. Sex-specific shape differences give better classification results in the vault (79%) compared with the midsagittal curve of the neurocranium (68.8%). Size alone yielded better results for cranial vault (82%), while for the midsagittal curve of the vault the result is poorer (68.1%). As anticipated, the classification accuracy improves when both size and shape are combined (89.2% for vault, and 79.4% for midsagittal curve of the vault). These latter findings imply that, in contrast to the midsagittal curve of the neurocranium, the shape of the cranial vault can be used as an indicator of sex in the modern Greek population. Copyright © 2016. Published by Elsevier GmbH.

  2. Aggregate size and structure determination of nanomaterials in physiological media: importance of dynamic evolution

    International Nuclear Information System (INIS)

    Afrooz, A. R. M. Nabiul; Hussain, Saber M.; Saleh, Navid B.

    2014-01-01

    Most in vitro nanotoxicological assays are performed after 24 h exposure. However, in determining size and shape effect of nanoparticles in toxicity assays, initial characterization data are generally used to describe experimental outcome. The dynamic size and structure of aggregates are typically ignored in these studies. This brief communication reports dynamic evolution of aggregation characteristics of gold nanoparticles. The study finds that gradual increase in aggregate size of gold nanospheres (AuNS) occurs up to 6 h duration; beyond this time period, the aggregation process deviates from gradual to a more abrupt behavior as large networks are formed. Results of the study also show that aggregated clusters possess unique structural conformation depending on nominal diameter of the nanoparticles. The differences in fractal dimensions of the AuNS samples likely occurred due to geometric differences, causing larger packing propensities for smaller sized particles. Both such observations can have profound influence on dosimetry for in vitro nanotoxicity analyses.Graphical Abstract

  3. Aggregate size and structure determination of nanomaterials in physiological media: importance of dynamic evolution

    Energy Technology Data Exchange (ETDEWEB)

    Afrooz, A. R. M. Nabiul [The University of Texas, Civil, Architectural and Environmental Engineering (United States); Hussain, Saber M. [Wright-Patterson AFB, Human Effectiveness Directorate, 711th Human Performance Wing, Air Force Research Laboratory (United States); Saleh, Navid B., E-mail: navid.saleh@utexas.edu [The University of Texas, Civil, Architectural and Environmental Engineering (United States)

    2014-12-15

    Most in vitro nanotoxicological assays are performed after 24 h exposure. However, in determining size and shape effect of nanoparticles in toxicity assays, initial characterization data are generally used to describe experimental outcome. The dynamic size and structure of aggregates are typically ignored in these studies. This brief communication reports dynamic evolution of aggregation characteristics of gold nanoparticles. The study finds that gradual increase in aggregate size of gold nanospheres (AuNS) occurs up to 6 h duration; beyond this time period, the aggregation process deviates from gradual to a more abrupt behavior as large networks are formed. Results of the study also show that aggregated clusters possess unique structural conformation depending on nominal diameter of the nanoparticles. The differences in fractal dimensions of the AuNS samples likely occurred due to geometric differences, causing larger packing propensities for smaller sized particles. Both such observations can have profound influence on dosimetry for in vitro nanotoxicity analyses.Graphical Abstract.

  4. Experimental determination of the structure of H3+

    International Nuclear Information System (INIS)

    Gaillard, M.J.; Gemmell, D.S.; Goldring, G.; Levine, I.; Pietsch, W.J.; Poizat, J.C.; Ratkowski, A.J.; Remillieux, J.; Vager, Z.; Zabransky, B.J.

    1978-01-01

    Three different measurements on the structure of the H 3 + molecular ion are reported. The measurements all make use of a new technique: the foil-induced dissociation of a fast molecular-ion beam. It is shown that the structure is equilaterally triangular in shape. The most probable length of side of the triangle is determined by the three measurements to be 0.97 +- 0.03 A, 0.95 +- 0.06 A, and 1.2 +- 0.2 A, respectively

  5. Sulfated oligosaccharide structures, as determined by NMR techniques

    Energy Technology Data Exchange (ETDEWEB)

    Noseda, M.D.; Duarte, M.E.R.; Tischer, C.A.; Gorin, P.A.J. [Parana Univ., Curitiba, PR (Brazil). Dept. De Bioquimica; Cerezo, A.S. [Buenos Aires Univ. Nacional (Argentina). Dept. de Quimica Organica

    1997-12-31

    Carrageenans are sulfated polysaccharides, produced by red seaweeds (Rhodophyta), that have important biological and physico-chemical properties. Using partial autohydrolysis, we obtained sulfated oligosaccharides from a {lambda}-carrageenan (Noseda and Cerezo, 1993). These oligosaccharides are valuable not only for the study of the structures of the parent carrageenans but also for their possible biological activities. In this work we determined the chemical structure of one of the sulfated oligosaccharides using 1D and 2D NMR techniques. (author) 4 refs., 8 figs., 1 tabs.

  6. Taking MAD to the extreme: ultrafast protein structure determination

    International Nuclear Information System (INIS)

    Walsh, M.A.; Dementieva, I.; Evans, G.; Sanishvili, R.; Joachimiak, A.

    1999-01-01

    Multiwavelength anomalous diffraction data were measured in 23 min from a 16 kDa selenomethionyl-substituted protein, producing experimental phases to 2.25 (angstrom) resolution. The data were collected on a mosaic 3 x 3 charge-coupled device using undulator radiation from the Structural Biology Center 19ID beamline at the Argonne National Laboratory's Advanced Photon Source. The phases were independently obtained semiautomatically by two crystallographic program suites, CCP4 and CNS. The quality and speed of this data acquisition exemplify the opportunities at third-generation synchrotron sources for high-throughput protein crystal structure determination

  7. Implantation measurements to determine tritium permeation in first wall structures

    International Nuclear Information System (INIS)

    Holland, D.F.; Causey, R.A.

    1983-01-01

    A principal safety concern for a D-T burning fusion reactor is release of tritium during routine operation. Tritium implantation into first wall structures, and subsequent permeation into coolants, is potentially an important source of tritium loss. This paper reports on an experiment in which an ion accelerator was used to implant deuterium atoms in a stainless steel disk to simulate tritium implantation in first wall structures. The permeation rate was measured under various operating conditions. These results were used in the TMAP computer code to determine potential tritium loss rates for fusion reactors

  8. DETERMINANT FACTORS OF THE CAPITAL STRUCTURE OF BRAZILIAN TECHNOLOGY COMPANIES

    Directory of Open Access Journals (Sweden)

    Camila Freitas Sant´Ana

    2015-12-01

    Full Text Available The purpose of this study is to identify determinant factors of the capital structure of Brazilian technology companies. The research was characterized as descriptive, document and quantitative, consisting of 21 companies in the communications, telecommunications and digital industry, according to the Exame magazine ranking. The analysis was established from 2009 to 2013 using panel data regression. The results indicate that the growth rate of capital and control type have a positive relationship with the general and long-term debt. However, it was found that company size, profitability and type of capital point to a negative relationship with the capital structure.

  9. Monomial geometric programming with an arbitrary fuzzy relational inequality

    Directory of Open Access Journals (Sweden)

    E. Shivanian

    2015-11-01

    Full Text Available In this paper, an optimization model with geometric objective function is presented. Geometric programming is widely used; many objective functions in optimization problems can be analyzed by geometric programming. We often encounter these in resource allocation and structure optimization and technology management, etc. On the other hand, fuzzy relation equalities and inequalities are also used in many areas. We here present a geometric programming model with a monomial objective function subject to the fuzzy relation inequality constraints with an arbitrary function. The feasible solution set is determined and compared with some common results in the literature. A necessary and sufficient condition and three other necessary conditions are presented to conceptualize the feasibility of the problem. In general a lower bound is always attainable for the optimal objective value by removing the components having no effect on the solution process. By separating problem to non-decreasing and non-increasing function to prove the optimal solution, we simplify operations to accelerate the resolution of the problem.

  10. Shaping tissues by balancing active forces and geometric constraints

    Science.gov (United States)

    Foolen, Jasper; Yamashita, Tadahiro; Kollmannsberger, Philip

    2016-02-01

    The self-organization of cells into complex tissues during growth and regeneration is a combination of physical-mechanical events and biochemical signal processing. Cells actively generate forces at all stages in this process, and according to the laws of mechanics, these forces result in stress fields defined by the geometric boundary conditions of the cell and tissue. The unique ability of cells to translate such force patterns into biochemical information and vice versa sets biological tissues apart from any other material. In this topical review, we summarize the current knowledge and open questions of how forces and geometry act together on scales from the single cell to tissues and organisms, and how their interaction determines biological shape and structure. Starting with a planar surface as the simplest type of geometric constraint, we review literature on how forces during cell spreading and adhesion together with geometric constraints impact cell shape, stress patterns, and the resulting biological response. We then move on to include cell-cell interactions and the role of forces in monolayers and in collective cell migration, and introduce curvature at the transition from flat cell sheets to three-dimensional (3D) tissues. Fibrous 3D environments, as cells experience them in the body, introduce new mechanical boundary conditions and change cell behaviour compared to flat surfaces. Starting from early work on force transmission and collagen remodelling, we discuss recent discoveries on the interaction with geometric constraints and the resulting structure formation and network organization in 3D. Recent literature on two physiological scenarios—embryonic development and bone—is reviewed to demonstrate the role of the force-geometry balance in living organisms. Furthermore, the role of mechanics in pathological scenarios such as cancer is discussed. We conclude by highlighting common physical principles guiding cell mechanics, tissue patterning and

  11. Shaping tissues by balancing active forces and geometric constraints

    International Nuclear Information System (INIS)

    Foolen, Jasper; Yamashita, Tadahiro; Kollmannsberger, Philip

    2016-01-01

    The self-organization of cells into complex tissues during growth and regeneration is a combination of physical–mechanical events and biochemical signal processing. Cells actively generate forces at all stages in this process, and according to the laws of mechanics, these forces result in stress fields defined by the geometric boundary conditions of the cell and tissue. The unique ability of cells to translate such force patterns into biochemical information and vice versa sets biological tissues apart from any other material. In this topical review, we summarize the current knowledge and open questions of how forces and geometry act together on scales from the single cell to tissues and organisms, and how their interaction determines biological shape and structure. Starting with a planar surface as the simplest type of geometric constraint, we review literature on how forces during cell spreading and adhesion together with geometric constraints impact cell shape, stress patterns, and the resulting biological response. We then move on to include cell–cell interactions and the role of forces in monolayers and in collective cell migration, and introduce curvature at the transition from flat cell sheets to three-dimensional (3D) tissues. Fibrous 3D environments, as cells experience them in the body, introduce new mechanical boundary conditions and change cell behaviour compared to flat surfaces. Starting from early work on force transmission and collagen remodelling, we discuss recent discoveries on the interaction with geometric constraints and the resulting structure formation and network organization in 3D. Recent literature on two physiological scenarios—embryonic development and bone—is reviewed to demonstrate the role of the force-geometry balance in living organisms. Furthermore, the role of mechanics in pathological scenarios such as cancer is discussed. We conclude by highlighting common physical principles guiding cell mechanics, tissue patterning

  12. Geometric approach to soliton equations

    International Nuclear Information System (INIS)

    Sasaki, R.

    1979-09-01

    A class of nonlinear equations that can be solved in terms of nxn scattering problem is investigated. A systematic geometric method of exploiting conservation laws and related equations, the so-called prolongation structure, is worked out. The nxn problem is reduced to nsub(n-1)x(n-1) problems and finally to 2x2 problems, which have been comprehensively investigated recently by the author. A general method of deriving the infinite numbers of polynomial conservation laws for an nxn problem is presented. The cases of 3x3 and 2x2 problems are discussed explicitly. (Auth.)

  13. Geometrical optics and optimal transport.

    Science.gov (United States)

    Rubinstein, Jacob; Wolansky, Gershon

    2017-10-01

    The Fermat principle is generalized to a system of rays. It is shown that all the ray mappings that are compatible with two given intensities of a monochromatic wave, measured at two planes, are stationary points of a canonical functional, which is the weighted average of the actions of all the rays. It is further shown that there exist at least two stationary points for this functional, implying that in the geometrical optics regime the phase from intensity problem has inherently more than one solution. The caustic structures of all the possible ray mappings are analyzed. A number of simulations illustrate the theoretical considerations.

  14. Geometric Liouville gravity

    International Nuclear Information System (INIS)

    La, H.

    1992-01-01

    A new geometric formulation of Liouville gravity based on the area preserving diffeo-morphism is given and a possible alternative to reinterpret Liouville gravity is suggested, namely, a scalar field coupled to two-dimensional gravity with a curvature constraint

  15. A Geometric Dissection Problem

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 7; Issue 7. A Geometric Dissection Problem. M N Deshpande. Think It Over Volume 7 Issue 7 July 2002 pp 91-91. Fulltext. Click here to view fulltext PDF. Permanent link: https://www.ias.ac.in/article/fulltext/reso/007/07/0091-0091. Author Affiliations.

  16. Geometric statistical inference

    International Nuclear Information System (INIS)

    Periwal, Vipul

    1999-01-01

    A reparametrization-covariant formulation of the inverse problem of probability is explicitly solved for finite sample sizes. The inferred distribution is explicitly continuous for finite sample size. A geometric solution of the statistical inference problem in higher dimensions is outlined

  17. Geometric Series via Probability

    Science.gov (United States)

    Tesman, Barry

    2012-01-01

    Infinite series is a challenging topic in the undergraduate mathematics curriculum for many students. In fact, there is a vast literature in mathematics education research on convergence issues. One of the most important types of infinite series is the geometric series. Their beauty lies in the fact that they can be evaluated explicitly and that…

  18. The potential for biological structure determination with pulsed neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, C.C. [CLRC Rutherford Appleton Laboratory, Chilton Didcot Oxon (United Kingdom)

    1994-12-31

    The potential of pulsed neutron diffraction in structural determination of biological materials is discussed. The problems and potential solutions in this area are outlined, with reference to both current and future sources and instrumentation. The importance of developing instrumentation on pulsed sources in emphasized, with reference to the likelihood of future expansion in this area. The possibilities and limitations of single crystal, fiber and powder diffraction in this area are assessed.

  19. The potential for biological structure determination with pulsed neutrons

    International Nuclear Information System (INIS)

    Wilson, C.C.

    1994-01-01

    The potential of pulsed neutron diffraction in structural determination of biological materials is discussed. The problems and potential solutions in this area are outlined, with reference to both current and future sources and instrumentation. The importance of developing instrumentation on pulsed sources in emphasized, with reference to the likelihood of future expansion in this area. The possibilities and limitations of single crystal, fiber and powder diffraction in this area are assessed

  20. Determining the helicity structure of third generation resonances

    International Nuclear Information System (INIS)

    Papaefstathiou, Andreas

    2011-11-01

    We examine methods that have been proposed for determining the helicity structure of decays of new resonances to third generation quarks and/or leptons. We present analytical and semi-analytical predictions and assess the applicability of the relevant variables in realistic reconstruction scenarios using Monte Carlo-generated events, including the effects of QCD radiation and multiple parton interactions, combinatoric ambiguities and fast detector simulation. (orig.)

  1. Determination of the Basin Structure Beneath European Side of Istanbul

    Science.gov (United States)

    Karabulut, Savas; Cengiz Cinku, Mulla; Thomas, Michael; Lamontagne, Maurice

    2016-04-01

    Istanbul (near North Anatolian Fault Zone:NAFZ, Turkey) is located in northern part of Sea of Marmara, an area that has been influenced by possible Marmara Earthquakes. The general geology of Istanbul divided into two stratigraphic unit such as sedimentary (from Oligocene to Quaternary Deposits) and bedrock (Paleozoic and Eocene). The bedrock units consists of sand stone, clay stone to Paleozoic age and limestone to Eocene age and sedimentary unit consist of sand, clay, mil and gravel from Oligocene to Quaternary age. Earthquake disaster mitigation studies divided into two important phases, too. Firstly, earthquake, soil and engineering structure problems identify for investigation area, later on strategic emergency plan can prepare for these problems. Soil amplification play important role the disaster mitigation and the site effect analysis and basin structure is also a key parameter for determining of site effect. Some geophysical, geological and geotechnical measurements are requeired to defined this relationship. Istanbul Megacity has been waiting possible Marmara Earthquake and their related results. In order to defined to possible damage potential related to site effect, gravity measurements carried out for determining to geological structure, basin geometry and faults in Istanbul. Gravity data were collected at 640 sites by using a Scientrex CG-5 Autogravity meter Standard corrections applied to the gravity data include those for instrumental drift, Earth tides and latitude, and the free-air and Bouguer corrections. The corrected gravity data were imported into a Geosoft database to create a grid and map of the Bouguer gravity anomaly (grid cell size of 200 m). As a previously results, we determined some lineminants, faults and basins beneath Istanbul City. Especially, orientation of faults were NW-SE direction and some basin structures determined on between Buyukcekmece and Kucukcekmece Lake.

  2. The Relationships between Weight Functions, Geometric Functions,and Compliance Functions in Linear Elastic Fracture Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Rong [Univ. of California, Berkeley, CA (United States)

    2007-01-01

    Linear elastic fracture mechanics is widely used in industry because it established simple and explicit relationships between the permissible loading conditions and the critical crack size that is allowed in a structure. Stress intensity factors are the above-mentioned functional expressions that relate load with crack size through geometric functions or weight functions. Compliance functions are to determine the crack/flaw size in a structure when optical inspection is inconvenient. As a result, geometric functions, weight functions and compliance functions have been intensively studied to determine the stress intensity factor expressions for different geometries. However, the relations between these functions have received less attention. This work is therefore to investigate the intrinsic relationships between these functions. Theoretical derivation was carried out and the results were verified on single-edge cracked plate under tension and bending. It is found out that the geometric function is essentially the non-dimensional weight function at the loading point. The compliance function is composed of two parts: a varying part due to crack extension and a constant part from the intact structure if no crack exists. The derivative of the compliance function at any location is the product of the geometric function and the weight function at the evaluation point. Inversely, the compliance function can be acquired by the integration of the product of the geometric function and the weight function with respect to the crack size. The integral constant is just the unchanging compliance from the intact structure. Consequently, a special application of the relations is to obtain the compliance functions along a crack once the geometric function and weight functions are known. Any of the three special functions can be derived once the other two functions are known. These relations may greatly simplify the numerical process in obtaining either geometric functions, weight

  3. MOTIVATION INTERNALIZATION AND SIMPLEX STRUCTURE IN SELF-DETERMINATION THEORY.

    Science.gov (United States)

    Ünlü, Ali; Dettweiler, Ulrich

    2015-12-01

    Self-determination theory, as proposed by Deci and Ryan, postulated different types of motivation regulation. As to the introjected and identified regulation of extrinsic motivation, their internalizations were described as "somewhat external" and "somewhat internal" and remained undetermined in the theory. This paper introduces a constrained regression analysis that allows these vaguely expressed motivations to be estimated in an "optimal" manner, in any given empirical context. The approach was even generalized and applied for simplex structure analysis in self-determination theory. The technique was exemplified with an empirical study comparing science teaching in a classical school class versus an expeditionary outdoor program. Based on a sample of 84 German pupils (43 girls, 41 boys, 10 to 12 years old), data were collected using the German version of the Academic Self-Regulation Questionnaire. The science-teaching format was seen to not influence the pupils' internalization of identified regulation. The internalization of introjected regulation differed and shifted more toward the external pole in the outdoor teaching format. The quantification approach supported the simplex structure of self-determination theory, whereas correlations may disconfirm the simplex structure.

  4. Determinants of capital structure: evidence from the Czech automotive industry

    Directory of Open Access Journals (Sweden)

    Pavlína Pinková

    2012-01-01

    Full Text Available The objective of the paper is to identify the determinants influencing the capital structure of large and medium-sized enterprises of the automotive industry in the Czech Republic. The sample consists of 100 companies belonging to NACE division 29. The data come from financial statements of selected companies and cover a period from 2006 to 2010. For the purpose of the paper quantitative research is used. The selection of appropriate dependent and independent is realized on the basis of secondary research on studies of capital structure. The analysis of variance, correlation and regression analyses have been performed to see the nature of relationship between variables. Size, tangibility, profitability and liquidity appear to be relevant determinants of capital structure. Growth is not a statistically significant determinant of leverage. It has been observed that the maturity of debt has to be considered, since the investigation of total debt only does not provide precious results. The findings do not unequivocally support either the static trade-off theory or the pecking order theory.

  5. Local magnetic structure determination using polarized neutron holography

    International Nuclear Information System (INIS)

    Szakál, Alex; Markó, Márton; Cser, László

    2015-01-01

    A unique and important property of the neutron is that it possesses magnetic moment. This property is widely used for determination of magnetic structure of crystalline samples observing the magnetic components of the diffraction peaks. Investigations of diffraction patterns give information only about the averaged structure of a crystal but for discovering of local spin arrangement around a specific (e.g., impurity) nucleus remains still a challenging problem. Neutron holography is a useful tool to investigate the local structure around a specific nucleus embedded in a crystal lattice. The method has been successfully applied experimentally in several cases using non-magnetic short range interaction of the neutron and the nucleus. A mathematical model of the hologram using interaction between magnetic moment of the atom and the neutron spin for polarized neutron holography is provided. Validity of a polarized neutron holographic experiment is demonstrated by applying the proposed method on model systems

  6. Molecular structure determination of cyclooctane by Ab Initio and electron diffraction methods in the gas phase; Determinacao da estrutura molecular do ciclooctano por metodos Ab Initio e difracao de eletrons na fase gasosa

    Energy Technology Data Exchange (ETDEWEB)

    Almeida, Wagner B. de [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Dept. de Quimica

    2000-10-01

    The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase an initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions. (author)

  7. DNA nanotubes for NMR structure determination of membrane proteins.

    Science.gov (United States)

    Bellot, Gaëtan; McClintock, Mark A; Chou, James J; Shih, William M

    2013-04-01

    Finding a way to determine the structures of integral membrane proteins using solution nuclear magnetic resonance (NMR) spectroscopy has proved to be challenging. A residual-dipolar-coupling-based refinement approach can be used to resolve the structure of membrane proteins up to 40 kDa in size, but to do this you need a weak-alignment medium that is detergent-resistant and it has thus far been difficult to obtain such a medium suitable for weak alignment of membrane proteins. We describe here a protocol for robust, large-scale synthesis of detergent-resistant DNA nanotubes that can be assembled into dilute liquid crystals for application as weak-alignment media in solution NMR structure determination of membrane proteins in detergent micelles. The DNA nanotubes are heterodimers of 400-nm-long six-helix bundles, each self-assembled from a M13-based p7308 scaffold strand and >170 short oligonucleotide staple strands. Compatibility with proteins bearing considerable positive charge as well as modulation of molecular alignment, toward collection of linearly independent restraints, can be introduced by reducing the negative charge of DNA nanotubes using counter ions and small DNA-binding molecules. This detergent-resistant liquid-crystal medium offers a number of properties conducive for membrane protein alignment, including high-yield production, thermal stability, buffer compatibility and structural programmability. Production of sufficient nanotubes for four or five NMR experiments can be completed in 1 week by a single individual.

  8. Structural determinants and mechanism of HIV-1 genome packaging.

    Science.gov (United States)

    Lu, Kun; Heng, Xiao; Summers, Michael F

    2011-07-22

    Like all retroviruses, the human immunodeficiency virus selectively packages two copies of its unspliced RNA genome, both of which are utilized for strand-transfer-mediated recombination during reverse transcription-a process that enables rapid evolution under environmental and chemotherapeutic pressures. The viral RNA appears to be selected for packaging as a dimer, and there is evidence that dimerization and packaging are mechanistically coupled. Both processes are mediated by interactions between the nucleocapsid domains of a small number of assembling viral Gag polyproteins and RNA elements within the 5'-untranslated region of the genome. A number of secondary structures have been predicted for regions of the genome that are responsible for packaging, and high-resolution structures have been determined for a few small RNA fragments and protein-RNA complexes. However, major questions regarding the RNA structures (and potentially the structural changes) that are responsible for dimeric genome selection remain unanswered. Here, we review efforts that have been made to identify the molecular determinants and mechanism of human immunodeficiency virus type 1 genome packaging. Copyright © 2011 Elsevier Ltd. All rights reserved.

  9. On the physical origin for the geometric theory of continuum mechanics

    International Nuclear Information System (INIS)

    Guenther, H.

    1984-01-01

    It is explained, that the basic notion for a geometric picture of the continuum mechanics is a four dimensional material manifold. The four dimensional mechanical affinity is then the unified field for any defect distribution in the general time dependent case. The minimal number of geometric relations being valid for any continuum is formulated as a set of pure affine relations. The state variables of the theory are additional tensor fields as e.g. deformation defining a metric. A material with a well defined deformation has a Newton-Cartan structure. Only if defects are included into the dynamical determination by additional equilibrium conditions, the theory has a pseudo relativistic structure. (author)

  10. Cellular internalisation kinetics and cytotoxic properties of statistically designed and optimised neo-geometric copper nanocrystals.

    Science.gov (United States)

    Murugan, Karmani; Choonara, Yahya E; Kumar, Pradeep; du Toit, Lisa C; Pillay, Viness

    2017-09-01

    This study aimed to highlight a statistic design to precisely engineer homogenous geometric copper nanoparticles (CuNPs) for enhanced intracellular drug delivery as a function of geometrical structure. CuNPs with a dual functionality comprising geometric attributes for enhanced cell uptake and exerting cytotoxic activity on proliferating cells were synthesized as a novel drug delivery system. This paper investigated the defined concentrations of two key surfactants used in the reaction to mutually control and manipulate nano-shape and optimisation of the geometric nanosystems. A statistical experimental design comprising a full factorial model served as a refining factor to achieve homogenous geometric nanoparticles using a one-pot method for the systematic optimisation of the geometric CuNPs. Shapes of the nanoparticles were investigated to determine the result of the surfactant variation as the aim of the study and zeta potential was studied to ensure the stability of the system and establish a nanosystem of low aggregation potential. After optimisation of the nano-shapes, extensive cellular internalisation studies were conducted to elucidate the effect of geometric CuNPs on uptake rates, in addition to the vital toxicity assays to further understand the cellular effect of geometric CuNPs as a drug delivery system. In addition to geometry; volume, surface area, orientation to the cell membrane and colloidal stability is also addressed. The outcomes of the study demonstrated the success of homogenous geometric NP formation, in addition to a stable surface charge. The findings of the study can be utilized for the development of a drug delivery system for promoted cellular internalisation and effective drug delivery. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Defining an essence of structure determining residue contacts in proteins.

    Science.gov (United States)

    Sathyapriya, R; Duarte, Jose M; Stehr, Henning; Filippis, Ioannis; Lappe, Michael

    2009-12-01

    The network of native non-covalent residue contacts determines the three-dimensional structure of a protein. However, not all contacts are of equal structural significance, and little knowledge exists about a minimal, yet sufficient, subset required to define the global features of a protein. Characterisation of this "structural essence" has remained elusive so far: no algorithmic strategy has been devised to-date that could outperform a random selection in terms of 3D reconstruction accuracy (measured as the Ca RMSD). It is not only of theoretical interest (i.e., for design of advanced statistical potentials) to identify the number and nature of essential native contacts-such a subset of spatial constraints is very useful in a number of novel experimental methods (like EPR) which rely heavily on constraint-based protein modelling. To derive accurate three-dimensional models from distance constraints, we implemented a reconstruction pipeline using distance geometry. We selected a test-set of 12 protein structures from the four major SCOP fold classes and performed our reconstruction analysis. As a reference set, series of random subsets (ranging from 10% to 90% of native contacts) are generated for each protein, and the reconstruction accuracy is computed for each subset. We have developed a rational strategy, termed "cone-peeling" that combines sequence features and network descriptors to select minimal subsets that outperform the reference sets. We present, for the first time, a rational strategy to derive a structural essence of residue contacts and provide an estimate of the size of this minimal subset. Our algorithm computes sparse subsets capable of determining the tertiary structure at approximately 4.8 A Ca RMSD with as little as 8% of the native contacts (Ca-Ca and Cb-Cb). At the same time, a randomly chosen subset of native contacts needs about twice as many contacts to reach the same level of accuracy. This "structural essence" opens new avenues in the

  12. 基于平面离散曲线序列的三维几何结构识别%3D Geometrical Structure Recognition from Planar Discrete Curve Series

    Institute of Scientific and Technical Information of China (English)

    冯兰芳; 惠延波; 卢秉恒

    2002-01-01

    提出了一种由分层离散曲线序列识别物体三维特征的方法,定义了一些能够表达平面曲线基本特性的特征,设计了用于识别物体三维结构的特征函数,基于这些特征函数,物体被分解为柱体、锥体和曲线体的组合.给出了一些具体应用实例.%A method for feature recognition of 3D geometrical part from its slicing discrete curve series is studied. Some features of planar curve, which can represent its basic characteristics, are discussed. Furthermore, a number of eigenfunction used to recognize the 3D structure of geometrical part are constructed. Based on the eigenfunction, the geometrical part is decomposed into a combination of cylinder, taper as well as surface part. Some examples are given also.

  13. Synthesis and Structural Determination of Temocapril Sulfoxide Hydrochlorides

    International Nuclear Information System (INIS)

    Seong, Seok Bong; Moon, Jong Taik; Kim, Jung Ahn; Choo, Dong Joon; Lee, Jae Yeol

    2012-01-01

    Impurity (or related substance) control in pharmaceutical products is a primary goal of drug development. Stringent international regulatory requirements have been in place for several years as outlined in the International Conference on Harmonization (ICH) Guidelines Q3A (R), Q3B (R) and Q3C. According to ICH guidelines, impurities associated with the manufacture of a drug substance, also known as an active pharmaceutical ingredient (API), are classified into the following categories: (1) organic impurities (process and drug-related); (2) inorganic impurities (3) residual solvents. Many potential impurities result from the API manufacturing process including starting materials, isomers, intermediates, reagents, solvents, catalysts and reaction by-products. These potential impurities should be investigated to determine process control mechanisms for their removal and the need for specification controls at appropriate points in the process. The suggested structures of the impurities can be synthesized and will provide the final evidence for their structures, previously determined by spectroscopic methods. Therefore it is essential to know the structure of these impurities in the bulk drug in order to alter the reaction condition and to reduce the quantity of impurity to an acceptable level. Isolation, identification and quantification of impurities help the pharmaceutical company to obtain a pure substance with less toxicity and safety in drug therapy

  14. X-ray structure determination and deuteration of nattokinase.

    Science.gov (United States)

    Yanagisawa, Yasuhide; Chatake, Toshiyuki; Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki; Kawaguchi, Akio; Chiba-Kamosida, Kaori; Ogawa, Megumi; Adachi, Tatsumi; Morimoto, Yukio

    2013-11-01

    Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D2O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D2O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis.

  15. DETERMINING AND VERIFYING THE GEOMETRIC CHARACTERISTICS OF HELICAL GROOVES IN THE WORM IN PLANETARY TOROIDAL DRIVES IN A MORE EFFECTIVE WAY

    Directory of Open Access Journals (Sweden)

    Jarmila VOJTKOVÁ

    2017-09-01

    Full Text Available In the toroidal drive, a screw-shaped groove is cut into the globoid worm. There is contact with the rolling element in this groove. This helix can be described by parametric equations. When calculating the values of the first and second curvature of the curve, as well as the radius of curvature, we must calculate the individual derivations. A new, more effective way is to determine the values already mentioned by using NX software only. When using Siemens PLM NX software, it is not necessary to determine individual derivations and their values, although the NX software determines the radii of the first and second curvature, based on the defined helix curve.

  16. Dynamics in geometrical confinement

    CERN Document Server

    Kremer, Friedrich

    2014-01-01

    This book describes the dynamics of low molecular weight and polymeric molecules when they are constrained under conditions of geometrical confinement. It covers geometrical confinement in different dimensionalities: (i) in nanometer thin layers or self supporting films (1-dimensional confinement) (ii) in pores or tubes with nanometric diameters (2-dimensional confinement) (iii) as micelles embedded in matrices (3-dimensional) or as nanodroplets.The dynamics under such conditions have been a much discussed and central topic in the focus of intense worldwide research activities within the last two decades. The present book discusses how the resulting molecular mobility is influenced by the subtle counterbalance between surface effects (typically slowing down molecular dynamics through attractive guest/host interactions) and confinement effects (typically increasing the mobility). It also explains how these influences can be modified and tuned, e.g. through appropriate surface coatings, film thicknesses or pore...

  17. Geometric group theory

    CERN Document Server

    Bestvina, Mladen; Vogtmann, Karen

    2014-01-01

    Geometric group theory refers to the study of discrete groups using tools from topology, geometry, dynamics and analysis. The field is evolving very rapidly and the present volume provides an introduction to and overview of various topics which have played critical roles in this evolution. The book contains lecture notes from courses given at the Park City Math Institute on Geometric Group Theory. The institute consists of a set of intensive short courses offered by leaders in the field, designed to introduce students to exciting, current research in mathematics. These lectures do not duplicate standard courses available elsewhere. The courses begin at an introductory level suitable for graduate students and lead up to currently active topics of research. The articles in this volume include introductions to CAT(0) cube complexes and groups, to modern small cancellation theory, to isometry groups of general CAT(0) spaces, and a discussion of nilpotent genus in the context of mapping class groups and CAT(0) gro...

  18. Lectures in geometric combinatorics

    CERN Document Server

    Thomas, Rekha R

    2006-01-01

    This book presents a course in the geometry of convex polytopes in arbitrary dimension, suitable for an advanced undergraduate or beginning graduate student. The book starts with the basics of polytope theory. Schlegel and Gale diagrams are introduced as geometric tools to visualize polytopes in high dimension and to unearth bizarre phenomena in polytopes. The heart of the book is a treatment of the secondary polytope of a point configuration and its connections to the state polytope of the toric ideal defined by the configuration. These polytopes are relatively recent constructs with numerous connections to discrete geometry, classical algebraic geometry, symplectic geometry, and combinatorics. The connections rely on Gr�bner bases of toric ideals and other methods from commutative algebra. The book is self-contained and does not require any background beyond basic linear algebra. With numerous figures and exercises, it can be used as a textbook for courses on geometric, combinatorial, and computational as...

  19. Geometric information provider platform

    Directory of Open Access Journals (Sweden)

    Meisam Yousefzadeh

    2015-07-01

    Full Text Available Renovation of existing buildings is known as an essential stage in reduction of the energy loss. Considerable part of renovation process depends on geometric reconstruction of building based on semantic parameters. Following many research projects which were focused on parameterizing the energy usage, various energy modelling methods were developed during the last decade. On the other hand, by developing accurate measuring tools such as laser scanners, the interests of having accurate 3D building models are rapidly growing. But the automation of 3D building generation from laser point cloud or detection of specific objects in that is still a challenge.  The goal is designing a platform through which required geometric information can be efficiently produced to support energy simulation software. Developing a reliable procedure which extracts required information from measured data and delivers them to a standard energy modelling system is the main purpose of the project.

  20. Gravity, a geometrical course

    CERN Document Server

    Frè, Pietro Giuseppe

    2013-01-01

    ‘Gravity, a Geometrical Course’ presents general relativity (GR) in a systematic and exhaustive way, covering three aspects that are homogenized into a single texture: i) the mathematical, geometrical foundations, exposed in a self consistent contemporary formalism, ii) the main physical, astrophysical and cosmological applications,  updated to the issues of contemporary research and observations, with glimpses on supergravity and superstring theory, iii) the historical development of scientific ideas underlying both the birth of general relativity and its subsequent evolution. The book is divided in two volumes.   Volume One is dedicated to the development of the theory and basic physical applications. It guides the reader from the foundation of special relativity to Einstein field equations, illustrating some basic applications in astrophysics. A detailed  account  of the historical and conceptual development of the theory is combined with the presentation of its mathematical foundations.  Differe...

  1. Geometric homology revisited

    OpenAIRE

    Ruffino, Fabio Ferrari

    2013-01-01

    Given a cohomology theory, there is a well-known abstract way to define the dual homology theory using the theory of spectra. In [4] the author provides a more geometric construction of the homology theory, using a generalization of the bordism groups. Such a generalization involves in its definition the vector bundle modification, which is a particular case of the Gysin map. In this paper we provide a more natural variant of that construction, which replaces the vector bundle modification wi...

  2. Geometric measure theory

    CERN Document Server

    Waerden, B

    1996-01-01

    From the reviews: "... Federer's timely and beautiful book indeed fills the need for a comprehensive treatise on geometric measure theory, and his detailed exposition leads from the foundations of the theory to the most recent discoveries. ... The author writes with a distinctive style which is both natural and powerfully economical in treating a complicated subject. This book is a major treatise in mathematics and is essential in the working library of the modern analyst." Bulletin of the London Mathematical Society.

  3. Developing geometrical reasoning

    OpenAIRE

    Brown, Margaret; Jones, Keith; Taylor, Ron; Hirst, Ann

    2004-01-01

    This paper summarises a report (Brown, Jones & Taylor, 2003) to the UK Qualifications and Curriculum Authority of the work of one geometry group. The group was charged with developing and reporting on teaching ideas that focus on the development of geometrical reasoning at the secondary school level. The group was encouraged to explore what is possible both within and beyond the current requirements of the UK National Curriculum and the Key Stage 3 strategy, and to consider the whole atta...

  4. Geometrically Consistent Mesh Modification

    KAUST Repository

    Bonito, A.

    2010-01-01

    A new paradigm of adaptivity is to execute refinement, coarsening, and smoothing of meshes on manifolds with incomplete information about their geometry and yet preserve position and curvature accuracy. We refer to this collectively as geometrically consistent (GC) mesh modification. We discuss the concept of discrete GC, show the failure of naive approaches, and propose and analyze a simple algorithm that is GC and accuracy preserving. © 2010 Society for Industrial and Applied Mathematics.

  5. Geometric theory of information

    CERN Document Server

    2014-01-01

    This book brings together geometric tools and their applications for Information analysis. It collects current and many uses of in the interdisciplinary fields of Information Geometry Manifolds in Advanced Signal, Image & Video Processing, Complex Data Modeling and Analysis, Information Ranking and Retrieval, Coding, Cognitive Systems, Optimal Control, Statistics on Manifolds, Machine Learning, Speech/sound recognition, and natural language treatment which are also substantially relevant for the industry.

  6. Graphene geometric diodes for terahertz rectennas

    International Nuclear Information System (INIS)

    Zhu Zixu; Joshi, Saumil; Grover, Sachit; Moddel, Garret

    2013-01-01

    We demonstrate a new thin-film graphene diode called a geometric diode that relies on geometric asymmetry to provide rectification at 28 THz. The geometric diode is coupled to an optical antenna to form a rectenna that rectifies incoming radiation. This is the first reported graphene-based antenna-coupled diode working at 28 THz, and potentially at optical frequencies. The planar structure of the geometric diode provides a low RC time constant, on the order of 10 −15 s, required for operation at optical frequencies, and a low impedance for efficient power transfer from the antenna. Fabricated geometric diodes show asymmetric current–voltage characteristics consistent with Monte Carlo simulations for the devices. Rectennas employing the geometric diode coupled to metal and graphene antennas rectify 10.6 µm radiation, corresponding to an operating frequency of 28 THz. The graphene bowtie antenna is the first demonstrated functional antenna made using graphene. Its response indicates that graphene is a suitable terahertz resonator material. Applications for this terahertz diode include terahertz-wave and optical detection, ultra-high-speed electronics and optical power conversion. (paper)

  7. A use of Ramachandran potentials in protein solution structure determinations

    International Nuclear Information System (INIS)

    Bertini, Ivano; Cavallaro, Gabriele; Luchinat, Claudio; Poli, Irene

    2003-01-01

    A strategy is developed to use database-derived φ-ψ constraints during simulated annealing procedures for protein solution structure determination in order to improve the Ramachandran plot statistics, while maintaining the agreement with the experimental constraints as the sole criterion for the selection of the family. The procedure, fully automated, consists of two consecutive simulated annealing runs. In the first run, the database-derived φ-ψ constraints are enforced for all aminoacids (but prolines and glycines). A family of structures is then selected on the ground of the lowest violations of the experimental constraints only, and the φ-ψ values for each residue are examined. In the second and final run, the database-derived φ-ψ constraints are enforced only for those residues which in the first run have ended in one and the same favored φ-ψ region. For residues which are either spread over different favored regions or concentrated in disallowed regions, the constraints are not enforced. The final family is then selected, after the second run, again only based on the agreement with the experimental constraints. This automated approach was implemented in DYANA and was tested on as many as 12 proteins, including some containing paramagnetic metals, whose structures had been previously solved in our laboratory. The quality of the structures, and of Ramachandran plot statistics in particular, was notably improved while preserving the agreement with the experimental constraints

  8. Host Proteins Determine MRSA Biofilm Structure and Integrity

    DEFF Research Database (Denmark)

    Dreier, Cindy; Nielsen, Astrid; Jørgensen, Nis Pedersen

    Human extracellular matrix (hECM) proteins aids the initial attachment and initiation of an infection, by specific binding to bacterial cell surface proteins. However, the importance of hECM proteins in structure, integrity and antibiotic resilience of a biofilm is unknown. This study aims...... to determine how specific hECM proteins affect S. aureus USA300 JE2 biofilms. Biofilms were grown in the presence of synovial fluid from rheumatoid arteritis patients to mimic in vivo conditions, where bacteria incorporate hECM proteins into the biofilm matrix. Difference in biofilm structure, with and without...... addition of hECM to growth media, was visualized by confocal laser scanning microscopy. Two enzymatic degradation experiments were used to study biofilm matrix composition and importance of hECM proteins: enzymatic removal of specific hECM proteins from growth media, before biofilm formation, and enzymatic...

  9. Studies in geometric quantization

    International Nuclear Information System (INIS)

    Tuynman, G.M.

    1988-01-01

    This thesis contains five chapters, of which the first, entitled 'What is prequantization, and what is geometric quantization?', is meant as an introduction to geometric quantization for the non-specialist. The second chapter, entitled 'Central extensions and physics' deals with the notion of central extensions of manifolds and elaborates and proves the statements made in the first chapter. Central extensions of manifolds occur in physics as the freedom of a phase factor in the quantum mechanical state vector, as the phase factor in the prequantization process of classical mechanics and it appears in mathematics when studying central extension of Lie groups. In this chapter the connection between these central extensions is investigated and a remarkable similarity between classical and quantum mechanics is shown. In chapter three a classical model is given for the hydrogen atom including spin-orbit and spin-spin interaction. The method of geometric quantization is applied to this model and the results are discussed. In the final chapters (4 and 5) an explicit method to calculate the operators corresponding to classical observables is given when the phase space is a Kaehler manifold. The obtained formula are then used to quantise symplectic manifolds which are irreducible hermitian symmetric spaces and the results are compared with other quantization procedures applied to these manifolds (in particular to Berezin's quantization). 91 refs.; 3 tabs

  10. Purification and primary structure determination of human lysosomal dipeptidase.

    Science.gov (United States)

    Dolenc, Iztok; Mihelic, Marko

    2003-02-01

    The lysosomal metallopeptidase is an enzyme that acts preferentially on dipeptides with unsubstituted N- and C-termini. Its activity is highest in slightly acidic pH. Here we describe the isolation and characterization of lysosomal dipeptidase from human kidney. The isolated enzyme has the amino-terminal sequence DVAKAIINLAVY and is a homodimer with a molecular mass of 100 kDa. So far no amino acid sequence has been determined for this metallopeptidase. The complete primary structure as deduced from the nucleotide sequence revealed that the isolated dipeptidase is similar to blood plasma glutamate carboxypeptidase.

  11. Structure determination of spider silk from X-ray images

    Energy Technology Data Exchange (ETDEWEB)

    Ulrich, Stephan; Zippelius, Annette [Universitaet Goettingen, Institut fuer Theoretische Physik (Germany); Meling, Martin [Max-Planck-Institut fuer biophysikalische Chemie, Goettingen (Germany); Glisovic, Anja; Salditt, Tim [Universitaet Goettingen, Institut fuer Roentgenphysik (Germany)

    2008-07-01

    Spider silk consists of interconnected crystallites, which are typically aligned along the fiber axis. We present a method to systematically determine the structure of these crystallites. Hereby we introduce a model that calculates the scattering function G(q) which is fitted to the measured X-ray image (silk from nephila clavipes). With it, the crystallites' size, the constitution and dimensions of their unit cell, as well as their tilt with respect to the fiber axis is identified, and furthermore the effect of coherent scattering from different crystallites is investigated. The shown methods and the presented model can easily be generalized to a wide class of composite materials.

  12. Shallow lunar structure determined from the passive seismic experiment

    International Nuclear Information System (INIS)

    Nakamura, Y.; Dorman, J.; Duennebier, F.; Lammlein, D.; Latham, G.

    1975-01-01

    Data relevant to the shallow structure of the Moon obtained at the Apollo seismic stations are compared with previously published results of the active seismic experiments. It is concluded that the lunar surface is covered by a layer of low seismic velocity (Vsub(p) approximately equal to 100 ms -1 ), which appears to be equivalent to the lunar regolith defined previously by geological observations. This layer is underlain by a zone of distinctly higher seismic velocity at all of the Apollo landing sites. The regolith thicknesses at the Apollo 11, 12, and 15 sites are estimated from the shear-wave resonance to be 4.4, 3.7, and 4.4m, respectively. These thicknesses and those determined at the other Apollo sites by the active seismic experiments appear to be correlated with the age determinations and the abundances of extra-lunar components at the sites. (Auth.)

  13. Geometric Aspects of Quantum Mechanics and Quantum Entanglement

    International Nuclear Information System (INIS)

    Chruscinski, Dariusz

    2006-01-01

    It is shown that the standard non-relativistic Quantum Mechanics gives rise to elegant and rich geometrical structures. The space of quantum states is endowed with nontrivial Fubini-Study metric which is responsible for the 'peculiarities' of the quantum world. We show that there is also intricate connection between geometrical structures and quantum entanglement

  14. Determination of the Geometric Form of a Plane of a Tectonic Gap as the Inverse III-posed Problem of Mathematical Physics

    Science.gov (United States)

    Sirota, Dmitry; Ivanov, Vadim

    2017-11-01

    Any mining operations influence stability of natural and technogenic massifs are the reason of emergence of the sources of differences of mechanical tension. These sources generate a quasistationary electric field with a Newtonian potential. The paper reviews the method of determining the shape and size of a flat source field with this kind of potential. This common problem meets in many fields of mining: geological exploration mineral resources, ore deposits, control of mining by underground method, determining coal self-heating source, localization of the rock crack's sources and other applied problems of practical physics. This problems are ill-posed and inverse and solved by converting to Fredholm-Uryson integral equation of the first kind. This equation will be solved by A.N. Tikhonov regularization method.

  15. Geometrical model of multiple production

    International Nuclear Information System (INIS)

    Chikovani, Z.E.; Jenkovszky, L.L.; Kvaratshelia, T.M.; Struminskij, B.V.

    1988-01-01

    The relation between geometrical and KNO-scaling and their violation is studied in a geometrical model of multiple production of hadrons. Predictions concerning the behaviour of correlation coefficients at future accelerators are given

  16. Geometric Computing for Freeform Architecture

    KAUST Repository

    Wallner, J.; Pottmann, Helmut

    2011-01-01

    Geometric computing has recently found a new field of applications, namely the various geometric problems which lie at the heart of rationalization and construction-aware design processes of freeform architecture. We report on our work in this area

  17. Equipment to determine the total gamma activity and/or the geometrical distribution of radiation sources in a body with four detectors in near-cruciform arrangement

    International Nuclear Information System (INIS)

    Morsy, S.M.; Pohlit, W.; Stahlhofen, W.; Werner, E.

    1979-01-01

    This appliance serves for detection of the spatial distribution of airborne radioactive substances or aerosols which incorporated or inhaled in the pulmonary-respiratory tract. In order to determine the activities irrespective of their positions in the investigated body cross-section, the collimator cases of the four detectors, two of them being situated over and two under the carrying apparatus for men, have rectangular cross-sections. The detectors themselves can be removed within the collimator cases realtive to the axis of symmetry. (DG) [de

  18. Geometric Constructions with the Computer.

    Science.gov (United States)

    Chuan, Jen-chung

    The computer can be used as a tool to represent and communicate geometric knowledge. With the appropriate software, a geometric diagram can be manipulated through a series of animation that offers more than one particular snapshot as shown in a traditional mathematical text. Geometric constructions with the computer enable the learner to see and…

  19. Simple surface structure determination from Fourier transforms of angle-resolved photoemission extended fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y. [Pennsylvania State Univ., University Park, PA (United States)]|[Lawrence Berkeley Lab., CA (United States); Shirley, D.A. [Pennsylvania State Univ., University Park, PA (United States)

    1995-02-01

    The authors show by Fourier analyses of experimental data, with no further treatment, that the positions of all the strong peaks in Fourier transforms of angle-resolved photoemission extended fine structure (ARPEFS) from adsorbed surfaces can be explicitly predicted from a trial structure with an accuracy of about {+-} 0.3 {angstrom} based on a single-scattering cluster model together with the concept of a strong backscattering cone, and without any additional analysis. This characteristic of ARPEFS Fourier transforms can be developed as a simple method for determining the structures of adsorbed surfaces to an accuracy of about {+-} 0.1 {angstrom}.

  20. Morphing of geometric composites via residual swelling.

    Science.gov (United States)

    Pezzulla, Matteo; Shillig, Steven A; Nardinocchi, Paola; Holmes, Douglas P

    2015-08-07

    Understanding and controlling the shape of thin, soft objects has been the focus of significant research efforts among physicists, biologists, and engineers in the last decade. These studies aim to utilize advanced materials in novel, adaptive ways such as fabricating smart actuators or mimicking living tissues. Here, we present the controlled growth-like morphing of 2D sheets into 3D shapes by preparing geometric composite structures that deform by residual swelling. The morphing of these geometric composites is dictated by both swelling and geometry, with diffusion controlling the swelling-induced actuation, and geometric confinement dictating the structure's deformed shape. Building on a simple mechanical analog, we present an analytical model that quantitatively describes how the Gaussian and mean curvatures of a thin disk are affected by the interplay among geometry, mechanics, and swelling. This model is in excellent agreement with our experiments and numerics. We show that the dynamics of residual swelling is dictated by a competition between two characteristic diffusive length scales governed by geometry. Our results provide the first 2D analog of Timoshenko's classical formula for the thermal bending of bimetallic beams - our generalization explains how the Gaussian curvature of a 2D geometric composite is affected by geometry and elasticity. The understanding conferred by these results suggests that the controlled shaping of geometric composites may provide a simple complement to traditional manufacturing techniques.

  1. Geometrical approach to fluid models

    International Nuclear Information System (INIS)

    Kuvshinov, B.N.; Schep, T.J.

    1997-01-01

    Differential geometry based upon the Cartan calculus of differential forms is applied to investigate invariant properties of equations that describe the motion of continuous media. The main feature of this approach is that physical quantities are treated as geometrical objects. The geometrical notion of invariance is introduced in terms of Lie derivatives and a general procedure for the construction of local and integral fluid invariants is presented. The solutions of the equations for invariant fields can be written in terms of Lagrange variables. A generalization of the Hamiltonian formalism for finite-dimensional systems to continuous media is proposed. Analogously to finite-dimensional systems, Hamiltonian fluids are introduced as systems that annihilate an exact two-form. It is shown that Euler and ideal, charged fluids satisfy this local definition of a Hamiltonian structure. A new class of scalar invariants of Hamiltonian fluids is constructed that generalizes the invariants that are related with gauge transformations and with symmetries (Noether). copyright 1997 American Institute of Physics

  2. Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO₂(110) in photooxidation using density functional theory calculations with hybrid functional.

    Science.gov (United States)

    Wang, Dong; Wang, Haifeng; Hu, P

    2015-01-21

    Using density functional theory calculations with HSE 06 functional, we obtained the structures of spin-polarized radicals on rutile TiO2(110), which is crucial to understand the photooxidation at the atomic level, and further calculate the thermodynamic stabilities of these radicals. By analyzing the results, we identify the structural features for hole trapping in the system, and reveal the mutual effects among the geometric structures, the energy levels of trapped hole states and their hole trapping capacities. Furthermore, the results from HSE 06 functional are compared to those from DFT + U and the stability trend of radicals against the number of slabs is tested. The effect of trapped holes on two important steps of the oxygen evolution reaction, i.e. water dissociation and the oxygen removal, is investigated and discussed.

  3. Structure determination by photoelectron diffraction of small molecules on surfaces

    International Nuclear Information System (INIS)

    Booth, N.A.

    1998-05-01

    The synchrotron radiation based technique of Photoelectron Diffraction (PhD) has been applied to three adsorption systems. Structure determinations, are presented for each system which involve the adsorption of small molecules on the low index {110} plane of single crystal Cu and Ni substrates. For the NH 3 -Cu(110) system PhD was successful in determining a N-Cu bondlength of 2.05 ± 0.03 A as well as values for the anisotropic vibrational amplitudes of the N and an expansion of the 1st to 2nd Cu substrate layer spacing from the bulk value of 0.08 ± 0.08 A. The most significant and surprising structural parameter determined for this system was that the N atom occupies an asymmetric adsorption site. Rather than being situated in the expected high symmetry atop site the N atom was found to be offset parallel to the surface by 0.37 ± 0.12 A in the [001] azimuth. In studying the glycine-Cu(110) system the adsorption structure of an amino-acid has been quantified. The local adsorption geometries of all the atoms involved in the molecule to surface bond have been determined. The glycine molecule is found to be bonded to the surface via both its amino and carboxylate functional groups. The molecule straddles two [11-bar0] rows of the Cu substrate. The two O atoms are found to be in identical sites both approximately atop Cu atoms on the [11-bar0] rows offset parallel to the surface by 0.80 ± 0.05 A in the [001] azimuth, the O-Cu bondlength was found to be 2.03 ± 0.05 A. The N atom was also found to adsorb in an approximately atop geometry but offset parallel to the surface by 0.24 ± 0.10A in the [11-bar0] direction, the N-Cu bondlength was found to be 2.05± 0.05 A. PhD was unsuccessful in determining the positions of the two C atoms that form a bridge between the two functional groups bonded to the surface due to difficulties in separating the two inequivalent contributions to the final intensity modulation function. For the CN-Ni(110) system both PhD and Near Edge

  4. Geometric Algebra Computing

    CERN Document Server

    Corrochano, Eduardo Bayro

    2010-01-01

    This book presents contributions from a global selection of experts in the field. This useful text offers new insights and solutions for the development of theorems, algorithms and advanced methods for real-time applications across a range of disciplines. Written in an accessible style, the discussion of all applications is enhanced by the inclusion of numerous examples, figures and experimental analysis. Features: provides a thorough discussion of several tasks for image processing, pattern recognition, computer vision, robotics and computer graphics using the geometric algebra framework; int

  5. Geometric multipartite entanglement measures

    International Nuclear Information System (INIS)

    Paz-Silva, Gerardo A.; Reina, John H.

    2007-01-01

    Within the framework of constructions for quantifying entanglement, we build a natural scenario for the assembly of multipartite entanglement measures based on Hopf bundle-like mappings obtained through Clifford algebra representations. Then, given the non-factorizability of an arbitrary two-qubit density matrix, we give an alternate quantity that allows the construction of two types of entanglement measures based on their arithmetical and geometrical averages over all pairs of qubits in a register of size N, and thus fully characterize its degree and type of entanglement. We find that such an arithmetical average is both additive and strongly super additive

  6. Geometric correlations and multifractals

    International Nuclear Information System (INIS)

    Amritkar, R.E.

    1991-07-01

    There are many situations where the usual statistical methods are not adequate to characterize correlations in the system. To characterize such situations we introduce mutual correlation dimensions which describe geometric correlations in the system. These dimensions allow us to distinguish between variables which are perfectly correlated with or without a phase lag, variables which are uncorrelated and variables which are partially correlated. We demonstrate the utility of our formalism by considering two examples from dynamical systems. The first example is about the loss of memory in chaotic signals and describes auto-correlations while the second example is about synchronization of chaotic signals and describes cross-correlations. (author). 19 refs, 6 figs

  7. Method of locating related items in a geometric space for data mining

    Science.gov (United States)

    Hendrickson, Bruce A.

    1999-01-01

    A method for locating related items in a geometric space transforms relationships among items to geometric locations. The method locates items in the geometric space so that the distance between items corresponds to the degree of relatedness. The method facilitates communication of the structure of the relationships among the items. The method is especially beneficial for communicating databases with many items, and with non-regular relationship patterns. Examples of such databases include databases containing items such as scientific papers or patents, related by citations or keywords. A computer system adapted for practice of the present invention can include a processor, a storage subsystem, a display device, and computer software to direct the location and display of the entities. The method comprises assigning numeric values as a measure of similarity between each pairing of items. A matrix is constructed, based on the numeric values. The eigenvectors and eigenvalues of the matrix are determined. Each item is located in the geometric space at coordinates determined from the eigenvectors and eigenvalues. Proper construction of the matrix and proper determination of coordinates from eigenvectors can ensure that distance between items in the geometric space is representative of the numeric value measure of the items' similarity.

  8. A geometrical approach to determine reorientation start and continuation conditions in ferromagnetic shape memory alloys considering the effects of loading history

    International Nuclear Information System (INIS)

    Shirani, M; Kadkhodaei, M

    2014-01-01

    Ferromagnetic shape memory alloys (FSMAs) and magnetic shape memory alloys (MSMAs) are metallic alloys that can undergo inelastic responses when exposed to magnetic fields. Several constitutive models have been proposed so far to model the behaviors of FSMAs. In this work, the effects of loading history on reorientation start conditions are considered, and it is shown that reorientation start conditions are not fixed values; rather, they change with respect to the amount of loading history. To consider the effects of loading history on reorientation start conditions, an available phase diagram in stress-field space is generalized to reorientation surfaces in stress-field-loading history space. Correspondingly, kinetic laws are derived in a continuum framework to be used with the reorientation surfaces to determine the amount of the martensitic variant 2 volume fraction. Based on the geometry of the reorientation surfaces, conditions that must be satisfied to ensure the continuation of reorientations are obtained. Available experimental findings validate the proposed model and the reorientation surfaces. (paper)

  9. Production, purification, crystallization and structure determination of H-1 Parvovirus

    International Nuclear Information System (INIS)

    Halder, Sujata; Nam, Hyun-Joo; Govindasamy, Lakshmanan; Vogel, Michèle; Dinsart, Christiane; Salomé, Nathalie; McKenna, Robert; Agbandje-McKenna, Mavis

    2012-01-01

    The production, purification, crystallization and crystallographic analysis of H-1 Parvovirus, a gene-therapy vector, are reported. Crystals of H-1 Parvovirus (H-1PV), an antitumor gene-delivery vector, were obtained for DNA-containing capsids and diffracted X-rays to 2.7 Å resolution using synchrotron radiation. The crystals belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 255.4, b = 350.4, c = 271.6 Å, β = 90.34°. The unit cell contained two capsids, with one capsid per crystallographic asymmetric unit. The H-1PV structure has been determined by molecular replacement and is currently being refined

  10. Geometrically induced surface polaritons in planar nanostructured metallic cavities

    Energy Technology Data Exchange (ETDEWEB)

    Davids, P. S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Intravia, F [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dalvit, Diego A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-01-14

    We examine the modal structure and dispersion of periodically nanostructured planar metallic cavities within the scattering matrix formulation. By nanostructuring a metallic grating in a planar cavity, artificial surface excitations or spoof plasmon modes are induced with dispersion determined by the periodicity and geometric characteristics of the grating. These spoof surface plasmon modes are shown to give rise to new cavity polaritonic modes at short mirror separations that modify the density of modes in nanostructured cavities. The increased modal density of states form cavity polarirons have a large impact on the fluctuation induced electromagnetic forces and enhanced hear transfer at short separations.

  11. Structure of HIV-1 protease determined by neutron crystallography

    International Nuclear Information System (INIS)

    Adachi, Motoyasu; Kuroki, Ryota

    2009-01-01

    HIV-1 protease is an aspartic protease, and plays an essential role in replication of HIV. To develop HIV-1 protease inhibitors through structure-based drug design, it is necessary to understand the catalytic mechanism and inhibitor recognition of HIV-1 protease. We have determined the crystal structure of HIV-1 protease in complex with KNI-272 to 1.9 A resolution by neutron crystallography in combination with 1.4 A resolution X-ray diffraction data. The results show that the carbonyl group of hydroxymethylcarbonyl (HMC) in KNI-272 forms a hydrogen bonding interaction with protonated Asp 25 and the hydrogen atom from the hydroxyl group of HMC forms a hydrogen bonding interaction with the deprotonated Asp125. This is the first neutron report for HIV-1/inhibitor complex and shows directly the locations of key hydrogen atoms in catalysis and in the binding of a transition-state analog. The results confirm key aspect of the presumed catalytic mechanism of HIV-1 protease and will aid in the further development of protease inhibitors. (author)

  12. Determination of subsurface geological structure with borehole gravimetry

    International Nuclear Information System (INIS)

    Clark, S.R.; Hearst, J.R.

    1983-07-01

    Conventional gamma-gamma and gravimetric density measurements are routinely gathered for most holes used for underground nuclear tests. The logs serve to determine the subsurface structural geology near the borehole. The gamma-gamma density log measures density of the rock within about 15 cm of the borehole wall. The difference in gravity measured at two depths in a borehole can be interpreted in terms of the density of an infinite, homogeneous, horizontal bed between those depths. When the gravimetric density matches the gamma-gamma density over a given interval it is assumed that the bed actualy exists, and that rocks far from the hole must be the same as those encountered adjacent to the borehole. Conversely, when the gravimetric density differs from the gamma-gamma density it is apparent that the gravimeter is being influenced by a rock mass of different density than that at the hole wall. This mismatch can be a powerful tool to deduce the local structural geology. The geology deduced from gravity mesurements in emplacement hole, U4al, and the associated exploratory hole, UE4al, is an excellent example of the power of the method

  13. Determination of scattering structures from spatial coherence measurements.

    Science.gov (United States)

    Zarubin, A M

    1996-03-01

    A new method of structure determination and microscopic imaging with short-wavelength radiations (charged particles, X-rays, neutrons), based on measurements of the modulus and the phase of the degree of spatial coherence of the scattered radiation, is developed. The underlying principle of the method--transfer of structural information about the scattering potential via spatial coherence of the secondary (scattering) source of radiation formed by this potential--is expressed by the generalization of the van Cittert-Zernike theorem to wave and particle scattering [A.M. Zarubin, Opt. Commun. 100 (1993) 491; Opt. Commun. 102 (1993) 543]. Shearing interferometric techniques are proposed for implementing the above measurements; the limits of spatial resolution attainable by reconstruction of the absolute square of a 3D scattering potential and its 2D projections from the measurements are analyzed. It is shown theoretically that 3D imaging with atomic resolution can be realized in a "synthetic aperture" electron or ion microscope and that a 3D resolution of about 6 nm can be obtained with a "synthetic aperture" X-ray microscope. A proof-of-principle optical experiment is presented.

  14. A Determination of the Neutron Spin Structure Function

    Energy Technology Data Exchange (ETDEWEB)

    Hughes, Emlyn W

    2003-08-18

    The authors report the results of the experiment E142 which measured the spin dependent structure function of the neutron, g{sub 1}{sup n}(x, Q{sup 2}). The experiment was carried out at the Stanford Linear Accelerator Center by measuring an asymmetry in the deep inelastic scattering of polarized electrons from a polarized {sup 3}He target, at electron energies from 19 to 26 GeV. The structure function was determined over the kinematic range 0.03 < BJorken x < 0.6 and 1.0 < Q{sup 2} < 5.5 (GeV/c){sup 2}. An evaluation of the integral {integral}{sub 0}{sup 1} g{sub 1}{sup n}(x,Q{sup 2})dx at fixed Q{sup 2} = 2 (GeV/c){sup 2} yields the final result {Lambda}{sub 1}{sup n} = -0.032 {+-} 0.006 (stat.) {+-} 0.009 (syst.). This result, when combined with the integral of the proton spin structure function measured in other experiments, confirms the fundamental Bjorken sum rule with O({alpha}{sub s}{sup 3}) corrections to within one standard deviation. This is a major success for perturbative Quantum Chromodynamics. Some ancillary results include the findings that the Ellis-Jaffe sum rule for the neutron is violated at the 2 {sigma} level, and that the total contribution of the quarks to the helicity of the nucleon is 0.36 {+-} 0.10. The strange sea polarization is estimated to be small and negative, {Delta}s = -0.07 {+-} 0.04.

  15. Aspects of the geometrical approach to supermanifolds

    International Nuclear Information System (INIS)

    Rogers, A.

    1984-01-01

    Various topics in the theory and application of the geometrical approach to supermanifolds are discussed. The construction of the superspace used in supergravity over an arbitrary spacetime manifold is described. Super Lie groups and their relation to graded Lie algebras (and more general structures referred to as 'graded Lie modules') are discussed, with examples. Certain supermanifolds, allowed in the geometric approach (using the fine topology), but having no analogue in the algebraic approach, are discussed. Finally lattice supersymmetry, and its relation to the differential geometry of supermanifolds, is discussed. (orig.)

  16. Exponentiated Lomax Geometric Distribution: Properties and Applications

    Directory of Open Access Journals (Sweden)

    Amal Soliman Hassan

    2017-09-01

    Full Text Available In this paper, a new four-parameter lifetime distribution, called the exponentiated Lomax geometric (ELG is introduced. The new lifetime distribution contains the Lomax geometric and exponentiated Pareto geometric as new sub-models. Explicit algebraic formulas of probability density function, survival and hazard functions are derived. Various structural properties of the new model are derived including; quantile function, Re'nyi entropy, moments, probability weighted moments, order statistic, Lorenz and Bonferroni curves. The estimation of the model parameters is performed by maximum likelihood method and inference for a large sample is discussed. The flexibility and potentiality of the new model in comparison with some other distributions are shown via an application to a real data set. We hope that the new model will be an adequate model for applications in various studies.

  17. One-photon mass-analyzed threshold ionization (MATI) spectroscopy of pyridine: Determination of accurate ionization energy and cationic structure

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae, E-mail: chkwon@kangwon.ac.kr, E-mail: hlkim@kangwon.ac.kr; Kwon, Chan Ho, E-mail: chkwon@kangwon.ac.kr, E-mail: hlkim@kangwon.ac.kr [Department of Chemistry and Institute for Molecular Science and Fusion Technology, College of Natural Sciences, Kangwon National University, Chuncheon 200-701 (Korea, Republic of)

    2014-11-07

    Ionization energies and cationic structures of pyridine were intensively investigated utilizing one-photon mass-analyzed threshold ionization (MATI) spectroscopy with vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The present one-photon high-resolution MATI spectrum of pyridine demonstrated a much finer and richer vibrational structure than that of the previously reported two-photon MATI spectrum. From the MATI spectrum and photoionization efficiency curve, the accurate ionization energy of the ionic ground state of pyridine was confidently determined to be 73 570 ± 6 cm{sup −1} (9.1215 ± 0.0007 eV). The observed spectrum was almost completely assigned by utilizing Franck-Condon factors and vibrational frequencies calculated through adjustments of the geometrical parameters of cationic pyridine at the B3LYP/cc-pVTZ level. A unique feature unveiled through rigorous analysis was the prominent progression of the 10 vibrational mode, which corresponds to in-plane ring bending, and the combination of other totally symmetric fundamentals with the ring bending overtones, which contribute to the geometrical change upon ionization. Notably, the remaining peaks originate from the upper electronic state ({sup 2}A{sub 2}), as predicted by high-resolution photoelectron spectroscopy studies and symmetry-adapted cluster configuration interaction calculations. Based on the quantitatively good agreement between the experimental and calculated results, it was concluded that upon ionization the pyridine cation in the ground electronic state should have a planar structure of C{sub 2v} symmetry through the C-N axis.

  18. Spherical projections and liftings in geometric tomography

    DEFF Research Database (Denmark)

    Goodey, Paul; Kiderlen, Markus; Weil, Wolfgang

    2011-01-01

    We consider a variety of integral transforms arising in Geometric Tomography. It will be shown that these can be put into a common framework using spherical projection and lifting operators. These operators will be applied to support functions and surface area measures of convex bodies and to rad......We consider a variety of integral transforms arising in Geometric Tomography. It will be shown that these can be put into a common framework using spherical projection and lifting operators. These operators will be applied to support functions and surface area measures of convex bodies...... and to radial functions of star bodies. We then investigate averages of lifted projections and show that they correspond to self-adjoint intertwining operators. We obtain formulas for the eigenvalues of these operators and use them to ascertain circumstances under which tomographic measurements determine...... the original bodies. This approach via mean lifted projections leads us to some unexpected relationships between seemingly disparate geometric constructions....

  19. Geometrization of quantum physics

    International Nuclear Information System (INIS)

    Ol'khov, O.A.

    2009-01-01

    It is shown that the Dirac equation for a free particle can be considered as a description of specific distortion of the space Euclidean geometry (space topological defect). This approach is based on the possibility of interpretation of the wave function as vector realizing representation of the fundamental group of the closed topological space-time 4-manifold. Mass and spin appear to be topological invariants. Such a concept explains all so-called 'strange' properties of quantum formalism: probabilities, wave-particle duality, nonlocal instantaneous correlation between noninteracting particles (EPR-paradox) and so on. Acceptance of the suggested geometrical concept means rejection of atomistic concept where all matter is considered as consisting of more and more small elementary particles. There are no any particles a priory, before measurement: the notions of particles appear as a result of classical interpretation of the contact of the region of the curved space with a device

  20. Geometrization of quantum physics

    Science.gov (United States)

    Ol'Khov, O. A.

    2009-12-01

    It is shown that the Dirac equation for free particle can be considered as a description of specific distortion of the space euclidean geometry (space topological defect). This approach is based on possibility of interpretation of the wave function as vector realizing representation of the fundamental group of the closed topological space-time 4-manifold. Mass and spin appear to be topological invariants. Such concept explains all so called “strange” properties of quantum formalism: probabilities, wave-particle duality, nonlocal instantaneous correlation between noninteracting particles (EPR-paradox) and so on. Acceptance of suggested geometrical concept means rejection of atomistic concept where all matter is considered as consisting of more and more small elementary particles. There is no any particles a priori, before measurement: the notions of particles appear as a result of classical interpretation of the contact of the region of the curved space with a device.

  1. Geometrical Image Transforms

    OpenAIRE

    Havelka, Jan

    2008-01-01

    Tato diplomová práce se zabývá akcelerací geometrických transformací obrazu s využitím GPU a architektury NVIDIA (R) CUDA TM. Časově kritické části kódu jsou přesunuty na GPU a vykonány paralelně. Jedním z výsledků je demonstrační aplikace pro porovnání výkonnosti obou architektur: CPU, a GPU v kombinaci s CPU. Pro referenční implementaci jsou použity vysoce optimalizované algoritmy z knihovny OpenCV, od firmy Intel. This master's thesis deals with acceleration of geometrical image transfo...

  2. Geometric Phases for Mixed States in Trapped Ions

    International Nuclear Information System (INIS)

    Lu Hongxia

    2006-01-01

    The generalization of geometric phase from the pure states to the mixed states may have potential applications in constructing geometric quantum gates. We here investigate the mixed state geometric phases and visibilities of the trapped ion system in both non-degenerate and degenerate cases. In the proposed quantum system, the geometric phases are determined by the evolution time, the initial states of trapped ions, and the initial states of photons. Moreover, special periods are gained under which the geometric phases do not change with the initial states changing of photon parts in both non-degenerate and degenerate cases. The high detection efficiency in the ion trap system implies that the mixed state geometric phases proposed here can be easily tested.

  3. Using molecular principal axes for structural comparison: determining the tertiary changes of a FAB antibody domain induced by antigenic binding

    Directory of Open Access Journals (Sweden)

    Silverman B David

    2007-11-01

    Full Text Available Abstract Background Comparison of different protein x-ray structures has previously been made in a number of different ways; for example, by visual examination, by differences in the locations of secondary structures, by explicit superposition of structural elements, e.g. α-carbon atom locations, or by procedures that utilize a common symmetry element or geometrical feature of the structures to be compared. Results A new approach is applied to determine the structural changes that an antibody protein domain experiences upon its interaction with an antigenic target. These changes are determined with the use of two different, however comparable, sets of principal axes that are obtained by diagonalizing the second-order tensors that yield the moments-of-geometry as well as an ellipsoidal characterization of domain shape, prior to and after interaction. Determination of these sets of axes for structural comparison requires no internal symmetry features of the domains, depending solely upon their representation in three-dimensional space. This representation may involve atomic, Cα, or residue centroid coordinates. The present analysis utilizes residue centroids. When the structural changes are minimal, the principal axes of the domains, prior to and after interaction, are essentially comparable and consequently may be used for structural comparison. When the differences of the axes cannot be neglected, but are nevertheless slight, a smaller relatively invariant substructure of the domains may be utilized for comparison. The procedure yields two distance metrics for structural comparison. First, the displacements of the residue centroids due to antigenic binding, referenced to the ellipsoidal principal axes, are noted. Second, changes in the ellipsoidal distances with respect to the non-interacting structure provide a direct measure of the spatial displacements of the residue centroids, towards either the interior or exterior of the domain

  4. Structural Determinants of Autoproteolysis of the Haemophilus influenzae Hap Autotransporter▿

    Science.gov (United States)

    Kenjale, Roma; Meng, Guoyu; Fink, Doran L.; Juehne, Twyla; Ohashi, Tomoo; Erickson, Harold P.; Waksman, Gabriel; St. Geme, Joseph W.

    2009-01-01

    Haemophilus influenzae is a gram-negative bacterium that initiates infection by colonizing the upper respiratory tract. The H. influenzae Hap autotransporter protein mediates adherence, invasion, and microcolony formation in assays with respiratory epithelial cells and presumably facilitates colonization. The serine protease activity of Hap is associated with autoproteolytic cleavage and extracellular release of the HapS passenger domain, leaving the Hapβ C-terminal domain embedded in the outer membrane. Cleavage occurs most efficiently at the LN1036-37 peptide bond and to a lesser extent at three other sites. In this study, we utilized site-directed mutagenesis, homology modeling, and assays with a peptide library to characterize the structural determinants of Hap proteolytic activity and cleavage specificity. In addition, we used homology modeling to predict the S1, S2, and S4 subsite residues of the Hap substrate groove. Our results indicate that the P1 and P2 positions at the Hap cleavage sites are critical for cleavage, with leucine preferred over larger hydrophobic residues or other amino acids in these positions. The substrate groove is formed by L263 and N274 at the S1 subsite, R264 at the S2 subsite, and E265 at the S4 subsite. This information may facilitate design of approaches to block Hap activity and interfere with H. influenzae colonization. PMID:19687208

  5. Geometric asymmetry driven Janus micromotors

    Science.gov (United States)

    Zhao, Guanjia; Pumera, Martin

    2014-09-01

    The production and application of nano-/micromotors is of great importance. In order for the motors to work, asymmetry in their chemical composition or physical geometry must be present if no external asymmetric field is applied. In this paper, we present a ``coconut'' micromotor made of platinum through the partial or complete etching of the silica templates. It was shown that although both the inner and outer surfaces are made of the same material (Pt), motion of the structure can be observed as the convex surface is capable of generating oxygen bubbles. This finding shows that not only the chemical asymmetry of the micromotor, but also its geometric asymmetry can lead to fast propulsion of the motor. Moreover, a considerably higher velocity can be seen for partially etched coconut structures than the velocities of Janus or fully etched, shell-like motors. These findings will have great importance on the design of future micromotors.The production and application of nano-/micromotors is of great importance. In order for the motors to work, asymmetry in their chemical composition or physical geometry must be present if no external asymmetric field is applied. In this paper, we present a ``coconut'' micromotor made of platinum through the partial or complete etching of the silica templates. It was shown that although both the inner and outer surfaces are made of the same material (Pt), motion of the structure can be observed as the convex surface is capable of generating oxygen bubbles. This finding shows that not only the chemical asymmetry of the micromotor, but also its geometric asymmetry can lead to fast propulsion of the motor. Moreover, a considerably higher velocity can be seen for partially etched coconut structures than the velocities of Janus or fully etched, shell-like motors. These findings will have great importance on the design of future micromotors. Electronic supplementary information (ESI) available: Additional SEM images, data analysis, Videos S

  6. Self-assembled alluaudite Na(2)Fe(3-x)Mn(x)(PO4)(3) micro/nanocompounds for sodium-ion battery electrodes: a new insight into their electronic and geometric structure.

    Science.gov (United States)

    Huang, Weifeng; Li, Biao; Saleem, Muhammad Farooq; Wu, Xiang; Li, Jianjian; Lin, Jun; Xia, Dingguo; Chu, Wangsheng; Wu, Ziyu

    2015-01-07

    A series of alluaudite Na2 Fe3-x Mnx (PO4 )3 microcompounds, which self-assembled from primary nanorods, were prepared successfully through a solvothermal method. As a promising candidate cathode for sodium-ion batteries, it is necessary to obtain a deeper understanding of the relationship between the structure and physicochemical properties of these materials. The local electronic and geometric environments were systematically investigated, for the first time, by using a combination of soft/hard X-ray absorption, IR, and Mössbauer spectroscopy. The results show that the electrochemical performance is not only associated with morphology, but also with the electronic and crystalline structure. With the introduction of manganese into the lattice, the long-range order maintains the isostructural framework and the lattice parameters expand as expected. However, for short-range order, PO4 tetrahedra and MO6 octahedra (M=Fe and Mn) become more severely distorted as a function of Mn concentration. Meanwhile, larger MnO6 octahedra will compress the space of FeO6 octahedra, which will result in stronger core/electron-electron interactions for Fe, as characterized by hard/soft X-ray absorption spectra. These slight changes in the electronic and local structures lead to different electrochemical performances with changes to the manganese content. Moreover, other physicochemical properties, such as magnetic behavior, are also confirmed to be correlated with these different electron interactions and local geometric environments. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Crystal Structure of the 30S Ribosomal Subunit from Thermus Thermophilus: Purification, Crystallization and Structure Determination

    International Nuclear Information System (INIS)

    Clemons, William M. Jr.; Brodersen, Ditlev E.; McCutcheonn, John P.; May, Joanna L.C.; Carter, Andrew P.; Morgan-Warren, Robert J.; Wimberly, Brian T.; Ramakrishnan, Venki

    2001-01-01

    We describe the crystallization and structure determination of the 30 S ribosomal subunit from Thermus thermophilus. Previous reports of crystals that diffracted to 10 (angstrom) resolution were used as a starting point to improve the quality of the diffraction. Eventually, ideas such as the addition of substrates or factors to eliminate conformational heterogeneity proved less important than attention to detail in yielding crystals that diffracted beyond 3 (angstrom) resolution. Despite improvements in technology and methodology in the last decade, the structure determination of the 30 S subunit presented some very challenging technical problems because of the size of the asymmetric unit, crystal variability and sensitivity to radiation damage. Some steps that were useful for determination of the atomic structure were: the use of anomalous scattering from the LIII edges of osmium and lutetium to obtain the necessary phasing signal; the use of tunable, third-generation synchrotron sources to obtain data of reasonable quality at high resolution; collection of derivative data precisely about a mirror plane to preserve small anomalous differences between Bijvoet mates despite extensive radiation damage and multi-crystal scaling; the pre-screening of crystals to ensure quality, isomorphism and the efficient use of scarce third-generation synchrotron time; pre-incubation of crystals in cobalt hexaammine to ensure isomorphism with other derivatives; and finally, the placement of proteins whose structures had been previously solved in isolation, in conjunction with biochemical data on protein-RNA interactions, to map out the architecture of the 30 S subunit prior to the construction of a detailed atomic-resolution model.

  8. CCDC 1416891: Experimental Crystal Structure Determination : Methyl-triphenyl-germanium

    KAUST Repository

    Bernatowicz, Piotr; Shkurenko, Aleksander; Osior, Agnieszka; Kamieński, Bohdan; Szymański, Sławomir

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  9. Discovery and structure determination of the orphan enzyme isoxanthopterin deaminase .

    Science.gov (United States)

    Hall, Richard S; Agarwal, Rakhi; Hitchcock, Daniel; Sauder, J Michael; Burley, Stephen K; Swaminathan, Subramanyam; Raushel, Frank M

    2010-05-25

    Two previously uncharacterized proteins have been identified that efficiently catalyze the deamination of isoxanthopterin and pterin 6-carboxylate. The genes encoding these two enzymes, NYSGXRC-9339a ( gi|44585104 ) and NYSGXRC-9236b ( gi|44611670 ), were first identified from DNA isolated from the Sargasso Sea as part of the Global Ocean Sampling Project. The genes were synthesized, and the proteins were subsequently expressed and purified. The X-ray structure of Sgx9339a was determined at 2.7 A resolution (Protein Data Bank entry 2PAJ ). This protein folds as a distorted (beta/alpha)(8) barrel and contains a single zinc ion in the active site. These enzymes are members of the amidohydrolase superfamily and belong to cog0402 within the clusters of orthologous groups (COG). Enzymes in cog0402 have previously been shown to catalyze the deamination of guanine, cytosine, S-adenosylhomocysteine, and 8-oxoguanine. A small compound library of pteridines, purines, and pyrimidines was used to probe catalytic activity. The only substrates identified in this search were isoxanthopterin and pterin 6-carboxylate. The kinetic constants for the deamination of isoxanthopterin with Sgx9339a were determined to be 1.0 s(-1), 8.0 muM, and 1.3 x 10(5) M(-1) s(-1) (k(cat), K(m), and k(cat)/K(m), respectively). The active site of Sgx9339a most closely resembles the active site for 8-oxoguanine deaminase (Protein Data Bank entry 2UZ9 ). A model for substrate recognition of isoxanthopterin by Sgx9339a was proposed on the basis of the binding of guanine and xanthine in the active site of guanine deaminase. Residues critical for substrate binding appear to be conserved glutamine and tyrosine residues that form hydrogen bonds with the carbonyl oxygen at C4, a conserved threonine residue that forms hydrogen bonds with N5, and another conserved threonine residue that forms hydrogen bonds with the carbonyl group at C7. These conserved active site residues were used to identify 24 other genes

  10. Discovery and Structure Determination of the Orphan Enzyme Isoxanthopterin Deaminase

    Energy Technology Data Exchange (ETDEWEB)

    Hall, R.S.; Swaminathan, S.; Agarwal, R.; Hitchcock, D.; Sauder, J. M.; Burley, S. K.; Raushel, F. M.

    2010-05-25

    Two previously uncharacterized proteins have been identified that efficiently catalyze the deamination of isoxanthopterin and pterin 6-carboxylate. The genes encoding these two enzymes, NYSGXRC-9339a (gi|44585104) and NYSGXRC-9236b (gi|44611670), were first identified from DNA isolated from the Sargasso Sea as part of the Global Ocean Sampling Project. The genes were synthesized, and the proteins were subsequently expressed and purified. The X-ray structure of Sgx9339a was determined at 2.7 {angstrom} resolution (Protein Data Bank entry 2PAJ). This protein folds as a distorted ({beta}/{alpha}){sub 8} barrel and contains a single zinc ion in the active site. These enzymes are members of the amidohydrolase superfamily and belong to cog0402 within the clusters of orthologous groups (COG). Enzymes in cog0402 have previously been shown to catalyze the deamination of guanine, cytosine, S-adenosylhomocysteine, and 8-oxoguanine. A small compound library of pteridines, purines, and pyrimidines was used to probe catalytic activity. The only substrates identified in this search were isoxanthopterin and pterin 6-carboxylate. The kinetic constants for the deamination of isoxanthopterin with Sgx9339a were determined to be 1.0 s{sup -1}, 8.0 {micro}M, and 1.3 x 10{sup 5} M{sup -1} s{sup -1} (k{sub cat}, K{sub m}, and k{sub cat}/K{sub m}, respectively). The active site of Sgx9339a most closely resembles the active site for 8-oxoguanine deaminase (Protein Data Bank entry 2UZ9). A model for substrate recognition of isoxanthopterin by Sgx9339a was proposed on the basis of the binding of guanine and xanthine in the active site of guanine deaminase. Residues critical for substrate binding appear to be conserved glutamine and tyrosine residues that form hydrogen bonds with the carbonyl oxygen at C4, a conserved threonine residue that forms hydrogen bonds with N5, and another conserved threonine residue that forms hydrogen bonds with the carbonyl group at C7. These conserved active site

  11. Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part I: Micro-structural characterization and geometric modeling

    KAUST Repository

    Han, Fei; Azdoud, Yan; Lubineau, Gilles

    2014-01-01

    A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned

  12. Integrated Structural Biology for α-Helical Membrane Protein Structure Determination.

    Science.gov (United States)

    Xia, Yan; Fischer, Axel W; Teixeira, Pedro; Weiner, Brian; Meiler, Jens

    2018-04-03

    While great progress has been made, only 10% of the nearly 1,000 integral, α-helical, multi-span membrane protein families are represented by at least one experimentally determined structure in the PDB. Previously, we developed the algorithm BCL::MP-Fold, which samples the large conformational space of membrane proteins de novo by assembling predicted secondary structure elements guided by knowledge-based potentials. Here, we present a case study of rhodopsin fold determination by integrating sparse and/or low-resolution restraints from multiple experimental techniques including electron microscopy, electron paramagnetic resonance spectroscopy, and nuclear magnetic resonance spectroscopy. Simultaneous incorporation of orthogonal experimental restraints not only significantly improved the sampling accuracy but also allowed identification of the correct fold, which is demonstrated by a protein size-normalized transmembrane root-mean-square deviation as low as 1.2 Å. The protocol developed in this case study can be used for the determination of unknown membrane protein folds when limited experimental restraints are available. Copyright © 2018 Elsevier Ltd. All rights reserved.

  13. Harmonic and geometric analysis

    CERN Document Server

    Citti, Giovanna; Pérez, Carlos; Sarti, Alessandro; Zhong, Xiao

    2015-01-01

    This book presents an expanded version of four series of lectures delivered by the authors at the CRM. Harmonic analysis, understood in a broad sense, has a very wide interplay with partial differential equations and in particular with the theory of quasiconformal mappings and its applications. Some areas in which real analysis has been extremely influential are PDE's and geometric analysis. Their foundations and subsequent developments made extensive use of the Calderón–Zygmund theory, especially the Lp inequalities for Calderón–Zygmund operators (Beurling transform and Riesz transform, among others) and the theory of Muckenhoupt weights.  The first chapter is an application of harmonic analysis and the Heisenberg group to understanding human vision, while the second and third chapters cover some of the main topics on linear and multilinear harmonic analysis. The last serves as a comprehensive introduction to a deep result from De Giorgi, Moser and Nash on the regularity of elliptic partial differen...

  14. Geometrical aspects of quantum spaces

    International Nuclear Information System (INIS)

    Ho, P.M.

    1996-01-01

    Various geometrical aspects of quantum spaces are presented showing the possibility of building physics on quantum spaces. In the first chapter the authors give the motivations for studying noncommutative geometry and also review the definition of a Hopf algebra and some general features of the differential geometry on quantum groups and quantum planes. In Chapter 2 and Chapter 3 the noncommutative version of differential calculus, integration and complex structure are established for the quantum sphere S 1 2 and the quantum complex projective space CP q (N), on which there are quantum group symmetries that are represented nonlinearly, and are respected by all the aforementioned structures. The braiding of S q 2 and CP q (N) is also described. In Chapter 4 the quantum projective geometry over the quantum projective space CP q (N) is developed. Collinearity conditions, coplanarity conditions, intersections and anharmonic ratios is described. In Chapter 5 an algebraic formulation of Reimannian geometry on quantum spaces is presented where Riemannian metric, distance, Laplacian, connection, and curvature have their quantum counterparts. This attempt is also extended to complex manifolds. Examples include the quantum sphere, the complex quantum projective space and the two-sheeted space. The quantum group of general coordinate transformations on some quantum spaces is also given

  15. Regular Polygons and Geometric Series.

    Science.gov (United States)

    Jarrett, Joscelyn A.

    1982-01-01

    Examples of some geometric illustrations of limits are presented. It is believed the limit concept is among the most important topics in mathematics, yet many students do not have good intuitive feelings for the concept, since it is often taught very abstractly. Geometric examples are suggested as meaningful tools. (MP)

  16. Geometric Invariants and Object Recognition.

    Science.gov (United States)

    1992-08-01

    University of Chicago Press. Maybank , S.J. [1992], "The Projection of Two Non-coplanar Conics", in Geometric Invariance in Machine Vision, eds. J.L...J.L. Mundy and A. Zisserman, MIT Press, Cambridge, MA. Mundy, J.L., Kapur, .. , Maybank , S.J., and Quan, L. [1992a] "Geometric Inter- pretation of

  17. Induced subgraph searching for geometric model fitting

    Science.gov (United States)

    Xiao, Fan; Xiao, Guobao; Yan, Yan; Wang, Xing; Wang, Hanzi

    2017-11-01

    In this paper, we propose a novel model fitting method based on graphs to fit and segment multiple-structure data. In the graph constructed on data, each model instance is represented as an induced subgraph. Following the idea of pursuing the maximum consensus, the multiple geometric model fitting problem is formulated as searching for a set of induced subgraphs including the maximum union set of vertices. After the generation and refinement of the induced subgraphs that represent the model hypotheses, the searching process is conducted on the "qualified" subgraphs. Multiple model instances can be simultaneously estimated by solving a converted problem. Then, we introduce the energy evaluation function to determine the number of model instances in data. The proposed method is able to effectively estimate the number and the parameters of model instances in data severely corrupted by outliers and noises. Experimental results on synthetic data and real images validate the favorable performance of the proposed method compared with several state-of-the-art fitting methods.

  18. Geometric phases for nonlinear coherent and squeezed states

    International Nuclear Information System (INIS)

    Yang Dabao; Chen Ying; Chen Jingling; Zhang Fulin

    2011-01-01

    The geometric phases for standard coherent states which are widely used in quantum optics have attracted considerable attention. Nevertheless, few physicists consider the counterparts of nonlinear coherent states, which are useful in the description of the motion of a trapped ion. In this paper, the non-unitary and non-cyclic geometric phases for two nonlinear coherent and one squeezed states are formulated, respectively. Moreover, some of their common properties are discussed, such as gauge invariance, non-locality and nonlinear effects. The nonlinear functions have dramatic impacts on the evolution of the corresponding geometric phases. They speed the evolution up or down. So this property may have an application in controlling or measuring geometric phase. For the squeezed case, when the squeezed parameter r → ∞, the limiting value of the geometric phase is also determined by a nonlinear function at a given time and angular velocity. In addition, the geometric phases for standard coherent and squeezed states are obtained under a particular condition. When the time evolution undergoes a period, their corresponding cyclic geometric phases are achieved as well. And the distinction between the geometric phases of the two coherent states may be regarded as a geometric criterion.

  19. Application of molecular spectroscopy to the determination of organic structures

    International Nuclear Information System (INIS)

    Leicknam, J.P.

    1976-01-01

    Some brief accounts are presented followed by a discussion about various physico-chemical techniques: Raman spectrometry, infrared spectrometry, resonance Raman spectrometry, conformational analysis and polarized Rayleigh diffusion. Applications of the Nuclear Magnetic Resonance to nucleotide structure in aqueous solution are described as well as some applications of neutron scattering to the study of organic structures [fr

  20. CCDC 1408042: Experimental Crystal Structure Determination : 6,13-dimesitylpentacene

    KAUST Repository

    Shi, Xueliang

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1416891: Experimental Crystal Structure Determination : Methyl-triphenyl-germanium

    KAUST Repository

    Bernatowicz, Piotr

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. 5 THE DETERMINANTS OF FINANCIAL STRUCTURE IN THE ...

    African Journals Online (AJOL)

    these authors showed that the presence of imperfections in the market ... impact of financial structure on firm value, several theoretical and ... structure of for-profit organizations (Fama and French, 2000; .... compared to large companies to face the pressures that are generated .... assets' accounting value or the sales.

  3. Determining the Mechanical Properties of Lattice Block Structures

    Science.gov (United States)

    Wilmoth, Nathan

    2013-01-01

    Lattice block structures and shape memory alloys possess several traits ideal for solving intriguing new engineering problems in industries such as aerospace, military, and transportation. Recent testing at the NASA Glenn Research Center has investigated the material properties of lattice block structures cast from a conventional aerospace titanium alloy as well as lattice block structures cast from nickel-titanium shape memory alloy. The lattice block structures for both materials were sectioned into smaller subelements for tension and compression testing. The results from the cast conventional titanium material showed that the expected mechanical properties were maintained. The shape memory alloy material was found to be extremely brittle from the casting process and only compression testing was completed. Future shape memory alloy lattice block structures will utilize an adjusted material composition that will provide a better quality casting. The testing effort resulted in baseline mechanical property data from the conventional titanium material for comparison to shape memory alloy materials once suitable castings are available.

  4. Quantitative x-ray structure determination of superlattices and interfaces

    International Nuclear Information System (INIS)

    Schuller, I.K.; Fullerton, E.E.

    1990-01-01

    This paper presents a general procedure for quantitative structural refinement of superlattice structures. To analyze a wide range of superlattices, the authors have derived a general kinematical diffraction formula that includes random, continuous and discrete fluctuations from the average structure. By implementing a non-linear fitting algorithm to fit the entire x-ray diffraction profile, refined parameters that describe the average superlattice structure, and deviations from this average are obtained. The structural refinement procedure is applied to a crystalline/crystalline Mo/Ni superlattices and crystalline/amorphous Pb/Ge superlattices. Roughness introduced artificially during growth in Mo/Ni superlattices is shown to be accurately reproduced by the refinement

  5. Plasmon Geometric Phase and Plasmon Hall Shift

    Science.gov (United States)

    Shi, Li-kun; Song, Justin C. W.

    2018-04-01

    The collective plasmonic modes of a metal comprise a simple pattern of oscillating charge density that yields enhanced light-matter interaction. Here we unveil that beneath this familiar facade plasmons possess a hidden internal structure that fundamentally alters its dynamics. In particular, we find that metals with nonzero Hall conductivity host plasmons with an intricate current density configuration that sharply departs from that of ordinary zero Hall conductivity metals. This nontrivial internal structure dramatically enriches the dynamics of plasmon propagation, enabling plasmon wave packets to acquire geometric phases as they scatter. At boundaries, these phases accumulate allowing plasmon waves that reflect off to experience a nonreciprocal parallel shift. This plasmon Hall shift, tunable by Hall conductivity as well as plasmon wavelength, displaces the incident and reflected plasmon trajectories and can be readily probed by near-field photonics techniques. Anomalous plasmon geometric phases dramatically enrich the nanophotonics toolbox, and yield radical new means for directing plasmonic beams.

  6. Geometric measure theory a beginner's guide

    CERN Document Server

    Morgan, Frank

    1995-01-01

    Geometric measure theory is the mathematical framework for the study of crystal growth, clusters of soap bubbles, and similar structures involving minimization of energy. Morgan emphasizes geometry over proofs and technicalities, and includes a bibliography and abundant illustrations and examples. This Second Edition features a new chapter on soap bubbles as well as updated sections addressing volume constraints, surfaces in manifolds, free boundaries, and Besicovitch constant results. The text will introduce newcomers to the field and appeal to mathematicians working in the field.

  7. Geometric (Berry) phases in neutron molecular spectroscopy

    International Nuclear Information System (INIS)

    Lovesey, S.W.

    1992-02-01

    A theory of neutron scattering by nuclei in a molecule, accompanied by an electronic transition, is formulated with attention to gauge potentials and geometric phases in the Born-Oppenheimer scheme. Non-degenerate and nearly degenerate electronic levels are considered. For nearly degenerate levels it is shown that, the cross-section is free of the singular structure which characterizes the corresponding gauge potential for the phase, and much larger than for well separated electronic states. (author)

  8. The Geometric Nonlinear Generalized Brazier Effect

    DEFF Research Database (Denmark)

    Nikolajsen, Jan Ánike; Lauridsen, Peter Riddersholm; Damkilde, Lars

    2016-01-01

    that the generalized Brazier effect is a local effect not influencing the overall mechanical behavior of the structure significantly. The offset is a nonlinear geometric beam-type Finite Element calculation, which takes into account the large displacements and rotations. The beam-type model defines the stresses which...... mainly are in the direction of the beam axis. The generalized Brazier effect is calculated as a linear load case based on these stresses....

  9. Structural determinants of reductive terpene cyclization in iridoid biosynthesis

    DEFF Research Database (Denmark)

    Kries, Hajo; Caputi, Lorenzo; Stevenson, Clare E M

    2016-01-01

    The carbon skeleton of ecologically and pharmacologically important iridoid monoterpenes is formed in a reductive cyclization reaction unrelated to canonical terpene cyclization. Here we report the crystal structure of the recently discovered iridoid cyclase (from Catharanthus roseus) bound...

  10. Structure determination at room temperature and phase transition ...

    Indian Academy of Sciences (India)

    Unknown

    Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India. MS received 9 May 2002 ... exhibit a ferroelectric–paraelectric phase transition at ele- ..... The pattern decomposition and peak extraction methods ...

  11. WHAT DETERMINES THE CAPITAL STRUCTURE OF LISTED FIRMS IN ROMANIA

    Directory of Open Access Journals (Sweden)

    Floriniţa Duca

    2012-10-01

    Full Text Available This paper examines the relative importance of four factors in the capital structure decisions of Romanian listed firms. The existing empirical research on capital structure has been largely confined to developed countries. The Romanian Financial Market has been developing at an exponential rate and dedicated research in the field is required. We used 100 firms listed in 2010 at the Bucharest Stock Exchange. The objective of this paper is to build on previous studies model all the important factors affecting capital structure decisions. We find that factors such as tangibility of assets, firm size, liquidity, and profitability have significant influences on the leverage structure chosen by firms.These results are believed to have significant implications for the theory of finance and to be of importance to the corporate treasure in choice of new financing and to the financial analyst.

  12. OPERATOR-RELATED FORMULATION OF THE EIGENVALUE PROBLEM FOR THE BOUNDARY PROBLEM OF ANALYSIS OF A THREE-DIMENSIONAL STRUCTURE WITH PIECEWISE-CONSTANT PHYSICAL AND GEOMETRICAL PARAMETERS ALONGSIDE THE BASIC DIRECTION WITHIN THE FRAMEWORK OF THE DISCRETE-CON

    Directory of Open Access Journals (Sweden)

    Akimov Pavel Alekseevich

    2012-10-01

    Full Text Available The proposed paper covers the operator-related formulation of the eigenvalue problem of analysis of a three-dimensional structure that has piecewise-constant physical and geometrical parameters alongside the so-called basic direction within the framework of a discrete-continual approach (a discrete-continual finite element method, a discrete-continual variation method. Generally, discrete-continual formulations represent contemporary mathematical models that become available for computer implementation. They make it possible for a researcher to consider the boundary effects whenever particular components of the solution represent rapidly varying functions. Another feature of discrete-continual methods is the absence of any limitations imposed on lengths of structures. The three-dimensional problem of elasticity is used as the design model of a structure. In accordance with the so-called method of extended domain, the domain in question is embordered by an extended one of an arbitrary shape. At the stage of numerical implementation, relative key features of discrete-continual methods include convenient mathematical formulas, effective computational patterns and algorithms, simple data processing, etc. The authors present their formulation of the problem in question for an isotropic medium with allowance for supports restrained by elastic elements while standard boundary conditions are also taken into consideration.

  13. Salt bridges: geometrically specific, designable interactions.

    Science.gov (United States)

    Donald, Jason E; Kulp, Daniel W; DeGrado, William F

    2011-03-01

    Salt bridges occur frequently in proteins, providing conformational specificity and contributing to molecular recognition and catalysis. We present a comprehensive analysis of these interactions in protein structures by surveying a large database of protein structures. Salt bridges between Asp or Glu and His, Arg, or Lys display extremely well-defined geometric preferences. Several previously observed preferences are confirmed, and others that were previously unrecognized are discovered. Salt bridges are explored for their preferences for different separations in sequence and in space, geometric preferences within proteins and at protein-protein interfaces, co-operativity in networked salt bridges, inclusion within metal-binding sites, preference for acidic electrons, apparent conformational side chain entropy reduction on formation, and degree of burial. Salt bridges occur far more frequently between residues at close than distant sequence separations, but, at close distances, there remain strong preferences for salt bridges at specific separations. Specific types of complex salt bridges, involving three or more members, are also discovered. As we observe a strong relationship between the propensity to form a salt bridge and the placement of salt-bridging residues in protein sequences, we discuss the role that salt bridges might play in kinetically influencing protein folding and thermodynamically stabilizing the native conformation. We also develop a quantitative method to select appropriate crystal structure resolution and B-factor cutoffs. Detailed knowledge of these geometric and sequence dependences should aid de novo design and prediction algorithms. Copyright © 2010 Wiley-Liss, Inc.

  14. Geometric inequalities for black holes

    International Nuclear Information System (INIS)

    Dain, Sergio

    2013-01-01

    Full text: A geometric inequality in General Relativity relates quantities that have both a physical interpretation and a geometrical definition. It is well known that the parameters that characterize the Kerr-Newman black hole satisfy several important geometric inequalities. Remarkably enough, some of these inequalities also hold for dynamical black holes. This kind of inequalities, which are valid in the dynamical and strong field regime, play an important role in the characterization of the gravitational collapse. They are closed related with the cosmic censorship conjecture. In this talk I will review recent results in this subject. (author)

  15. Geometric Computing for Freeform Architecture

    KAUST Repository

    Wallner, J.

    2011-06-03

    Geometric computing has recently found a new field of applications, namely the various geometric problems which lie at the heart of rationalization and construction-aware design processes of freeform architecture. We report on our work in this area, dealing with meshes with planar faces and meshes which allow multilayer constructions (which is related to discrete surfaces and their curvatures), triangles meshes with circle-packing properties (which is related to conformal uniformization), and with the paneling problem. We emphasize the combination of numerical optimization and geometric knowledge.

  16. Optical traps with geometric aberrations

    International Nuclear Information System (INIS)

    Roichman, Yael; Waldron, Alex; Gardel, Emily; Grier, David G.

    2006-01-01

    We assess the influence of geometric aberrations on the in-plane performance of optical traps by studying the dynamics of trapped colloidal spheres in deliberately distorted holographic optical tweezers. The lateral stiffness of the traps turns out to be insensitive to moderate amounts of coma, astigmatism, and spherical aberration. Moreover holographic aberration correction enables us to compensate inherent shortcomings in the optical train, thereby adaptively improving its performance. We also demonstrate the effects of geometric aberrations on the intensity profiles of optical vortices, whose readily measured deformations suggest a method for rapidly estimating and correcting geometric aberrations in holographic trapping systems

  17. Geometric inequalities for black holes

    Energy Technology Data Exchange (ETDEWEB)

    Dain, Sergio [Universidad Nacional de Cordoba (Argentina)

    2013-07-01

    Full text: A geometric inequality in General Relativity relates quantities that have both a physical interpretation and a geometrical definition. It is well known that the parameters that characterize the Kerr-Newman black hole satisfy several important geometric inequalities. Remarkably enough, some of these inequalities also hold for dynamical black holes. This kind of inequalities, which are valid in the dynamical and strong field regime, play an important role in the characterization of the gravitational collapse. They are closed related with the cosmic censorship conjecture. In this talk I will review recent results in this subject. (author)

  18. Geometric control theory and sub-Riemannian geometry

    CERN Document Server

    Boscain, Ugo; Gauthier, Jean-Paul; Sarychev, Andrey; Sigalotti, Mario

    2014-01-01

    This volume presents recent advances in the interaction between Geometric Control Theory and sub-Riemannian geometry. On the one hand, Geometric Control Theory used the differential geometric and Lie algebraic language for studying controllability, motion planning, stabilizability and optimality for control systems. The geometric approach turned out to be fruitful in applications to robotics, vision modeling, mathematical physics etc. On the other hand, Riemannian geometry and its generalizations, such as  sub-Riemannian, Finslerian  geometry etc., have been actively adopting methods developed in the scope of geometric control. Application of these methods  has led to important results regarding geometry of sub-Riemannian spaces, regularity of sub-Riemannian distances, properties of the group  of diffeomorphisms of sub-Riemannian manifolds, local geometry and equivalence of distributions and sub-Riemannian structures, regularity of the Hausdorff volume.

  19. Proof in geometry with "mistakes in geometric proofs"

    CERN Document Server

    Fetisov, A I

    2006-01-01

    This single-volume compilation of 2 books explores the construction of geometric proofs. It offers useful criteria for determining correctness and presents examples of faulty proofs that illustrate common errors. 1963 editions.

  20. Material Characterization and Geometric Segmentation of a Composite Structure Using Microfocus X-Ray Computed Tomography Image-Based Finite Element Modeling

    Science.gov (United States)

    Abdul-Aziz, Ali; Roth, D. J.; Cotton, R.; Studor, George F.; Christiansen, Eric; Young, P. C.

    2011-01-01

    This study utilizes microfocus x-ray computed tomography (CT) slice sets to model and characterize the damage locations and sizes in thermal protection system materials that underwent impact testing. ScanIP/FE software is used to visualize and process the slice sets, followed by mesh generation on the segmented volumetric rendering. Then, the local stress fields around several of the damaged regions are calculated for realistic mission profiles that subject the sample to extreme temperature and other severe environmental conditions. The resulting stress fields are used to quantify damage severity and make an assessment as to whether damage that did not penetrate to the base material can still result in catastrophic failure of the structure. It is expected that this study will demonstrate that finite element modeling based on an accurate three-dimensional rendered model from a series of CT slices is an essential tool to quantify the internal macroscopic defects and damage of a complex system made out of thermal protection material. Results obtained showing details of segmented images; three-dimensional volume-rendered models, finite element meshes generated, and the resulting thermomechanical stress state due to impact loading for the material are presented and discussed. Further, this study is conducted to exhibit certain high-caliber capabilities that the nondestructive evaluation (NDE) group at NASA Glenn Research Center can offer to assist in assessing the structural durability of such highly specialized materials so improvements in their performance and capacities to handle harsh operating conditions can be made.

  1. Exposing region duplication through local geometrical color invariant features

    Science.gov (United States)

    Gong, Jiachang; Guo, Jichang

    2015-05-01

    Many advanced image-processing softwares are available for tampering images. How to determine the authenticity of an image has become an urgent problem. Copy-move is one of the most common image forgery operations. Many methods have been proposed for copy-move forgery detection (CMFD). However, most of these methods are designed for grayscale images without any color information used. They are usually not suitable when the duplicated regions have little structure or have undergone various transforms. We propose a CMFD method using local geometrical color invariant features to detect duplicated regions. The method starts by calculating the color gradient of the inspected image. Then, we directly take the color gradient as the input for scale invariant features transform (SIFT) to extract color-SIFT descriptors. Finally, keypoints are matched and clustered before their geometrical relationship is estimated to expose the duplicated regions. We evaluate the detection performance and computational complexity of the proposed method together with several popular CMFD methods on a public database. Experimental results demonstrate the efficacy of the proposed method in detecting duplicated regions with various transforms and poor structure.

  2. Towards a better understanding of the geometrical and orientational aspects of the electronic structure of halogens (F–I) adsorption on graphene

    International Nuclear Information System (INIS)

    Widjaja, Hantarto; Jiang, Zhong-Tao; Altarawneh, Mohammednoor; Yin, Chun-Yang; Goh, Bee-Min; Mondinos, Nicholas; Dlugogorski, Bogdan Z.

    2015-01-01

    Graphical abstract: - Highlights: • Examines the orientation (zigzag, armchair) effects of F/Cl/Br/I-adsorbed graphene. • F cases are site-dependent, while Cl/Br/I cases have minimal orientation dependence. • F is adsorbed to graphene at about three times stronger than Cl/Br/I. • To prompt re-examination of elemental-graphene systems to account for orientation. - Abstract: Adding impurities or doping through adsorption is an effective way to modify the properties of graphene-based materials. The capability of making predictions pertinent to the trends of elemental adsorption on graphene is very instrumental towards a better understanding of the more complex adsorption cases. It also affords useful guidelines for fabricating 2-D graphene materials with novel properties. The electronic structure of elemental adsorption on graphene is affected by side of adsorption (single- or double-sided), site of adsorption (i.e. bridge, hollow or top), and the relative orientation of the adsorbed sites (i.e. zigzag or armchair). In this contribution, we apply density functional theory (DFT) calculations to investigate the electronic structures of halogens (F, Cl, Br, I) adsorbed on graphene at lower concentrations spanning 1:6, 1:8 and 1:18 atomic ratios, in order to elucidate effects of adsorption trends. We demonstrate that adsorption of F is merely site-dependent (top). On the contrary, adsorptions of Cl, Br and I display a minimal dependence towards orientation (i.e. the effects of the deployed supercells). Our findings provide a deeper understanding of the elemental adsorption on graphene in terms of geometry which may aid in reexamining previous studies and producing better predictions for future studies, in which the inclusion of orientation is indispensable.

  3. GEOMETRIC AND KINEMATIC STRUCTURE OF THE OUTFLOW/ENVELOPE SYSTEM OF L1527 REVEALED BY SUBARCSECOND-RESOLUTION OBSERVATION OF CS

    Energy Technology Data Exchange (ETDEWEB)

    Oya, Yoko; López-Sepulcre, Ana; Watanabe, Yoshimasa; Yamamoto, Satoshi [Department of Physics, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Sakai, Nami [The Institute of Physical and Chemical Research (RIKEN), Wako, Saitama 351-0198 (Japan); Lefloch, Bertrand; Ceccarelli, Cecilia, E-mail: oya@taurus.phys.s.u-tokyo.ac.jp [Universite Grenoble Alpes, IPAG, F-38000 Grenoble (France)

    2015-10-10

    Subarcsecond-resolution images of the rotational line emissions of CS and c-C{sub 3}H{sub 2} obtained toward the low-mass protostar IRAS 04368+2557 in L1527 with the Atacama Large Millimeter/submillimeter Array are investigated to constrain the orientation of the outflow/envelope system. The distribution of CS consists of an envelope component extending from north to south and a faint butterfly shaped outflow component. The kinematic structure of the envelope is well reproduced by a simple ballistic model of an infalling rotating envelope. Although the envelope has a nearly edge-on configuration, we find that the western side of the envelope faces the observer. This configuration is opposite to the direction of the large-scale (∼10{sup 4} AU) outflow suggested previously from the {sup 12}CO (J = 3–2) observation, and to the morphology of infrared reflection near the protostar (∼200 AU). The latter discrepancy could originate from high extinction by the outflow cavity of the western side, or may indicate that the outflow axis is not parallel to the rotation axis of the envelope. Position–velocity diagrams show the accelerated outflow cavity wall, and its kinematic structure in the 2000 AU scale is explained by a standard parabolic model with the inclination angle derived from the analysis of the envelope. The different orientation of the outflow between the small and large scale implies a possibility of precession of the outflow axis. The shape and the velocity of the outflow in the vicinity of the protostar are compared with those of other protostars.

  4. Generalized Geometric Quantum Speed Limits

    Directory of Open Access Journals (Sweden)

    Diego Paiva Pires

    2016-06-01

    Full Text Available The attempt to gain a theoretical understanding of the concept of time in quantum mechanics has triggered significant progress towards the search for faster and more efficient quantum technologies. One of such advances consists in the interpretation of the time-energy uncertainty relations as lower bounds for the minimal evolution time between two distinguishable states of a quantum system, also known as quantum speed limits. We investigate how the nonuniqueness of a bona fide measure of distinguishability defined on the quantum-state space affects the quantum speed limits and can be exploited in order to derive improved bounds. Specifically, we establish an infinite family of quantum speed limits valid for unitary and nonunitary evolutions, based on an elegant information geometric formalism. Our work unifies and generalizes existing results on quantum speed limits and provides instances of novel bounds that are tighter than any established one based on the conventional quantum Fisher information. We illustrate our findings with relevant examples, demonstrating the importance of choosing different information metrics for open system dynamics, as well as clarifying the roles of classical populations versus quantum coherences, in the determination and saturation of the speed limits. Our results can find applications in the optimization and control of quantum technologies such as quantum computation and metrology, and might provide new insights in fundamental investigations of quantum thermodynamics.

  5. Structural Determinants of Specific Lipid Binding to Potassium Channels

    NARCIS (Netherlands)

    Weingarth, M.H.|info:eu-repo/dai/nl/330985655; Prokofyev, A.; van der Cruijsen, E.A.W.|info:eu-repo/dai/nl/330826743; Nand, D.|info:eu-repo/dai/nl/337731403; Bonvin, A.M.J.J.|info:eu-repo/dai/nl/113691238; Pongs, O.; Baldus, M.|info:eu-repo/dai/nl/314410864

    2013-01-01

    We have investigated specific lipid binding to the pore domain of potassium channels KcsA and chimeric KcsAKv1.3 on the structural and functional level using extensive coarse-grained and atomistic molecular dynamics simulations, solid-state NMR, and single channel measurements. We show that, while

  6. Ab initio structure determination via powder X-ray diffraction

    Indian Academy of Sciences (India)

    Unknown

    Although the method of structure completion when once the starting model is provided is ... In this article a survey of the recent development in this area is ..... The Monte Carlo method 4,9 differs from the traditional approaches as it operates in.

  7. Type of disturbance and ecological history determine structural stability.

    NARCIS (Netherlands)

    van der Wurff, A.W.G.; Kools, S.A.E.; Boivin, M.E.; van den Brink, P.J.; van den Megen, H.H.M.; Riksen, J.A.G.; Doroszuk, A.; Kammenga, J.E.

    2007-01-01

    This study aims to reveal whether complexity, namely, community and trophic structure, of chronically stressed soil systems is at increased risk or remains stable when confronted with a subsequent disturbance. Therefore, we focused on a grassland with a history of four centuries of patchy

  8. Type of disturbance and ecological history determine structural stability

    NARCIS (Netherlands)

    Wurff, van der A.W.G.; Kools, S.A.E.; Boivin, M.E.Y.; Brink, van den P.J.; Megen, van H.H.B.; Riksen, J.A.G.; Doroszuk, A.; Kammenga, J.E.

    2007-01-01

    This study aims to reveal whether complexity, namely, community and trophic structure, of chronically stressed soil systems is at increased risk or remains stable when confronted with a subsequent disturbance. Therefore, we focused on a grassland with a history of four centuries of patchy

  9. Geometrical optics in general relativity

    OpenAIRE

    Loinger, A.

    2006-01-01

    General relativity includes geometrical optics. This basic fact has relevant consequences that concern the physical meaning of the discontinuity surfaces propagated in the gravitational field - as it was first emphasized by Levi-Civita.

  10. Mobile Watermarking against Geometrical Distortions

    Directory of Open Access Journals (Sweden)

    Jing Zhang

    2015-08-01

    Full Text Available Mobile watermarking robust to geometrical distortions is still a great challenge. In mobile watermarking, efficient computation is necessary because mobile devices have very limited resources due to power consumption. In this paper, we propose a low-complexity geometrically resilient watermarking approach based on the optimal tradeoff circular harmonic function (OTCHF correlation filter and the minimum average correlation energy Mellin radial harmonic (MACE-MRH correlation filter. By the rotation, translation and scale tolerance properties of the two kinds of filter, the proposed watermark detector can be robust to geometrical attacks. The embedded watermark is weighted by a perceptual mask which matches very well with the properties of the human visual system. Before correlation, a whitening process is utilized to improve watermark detection reliability. Experimental results demonstrate that the proposed watermarking approach is computationally efficient and robust to geometrical distortions.

  11. Geometric inequalities methods of proving

    CERN Document Server

    Sedrakyan, Hayk

    2017-01-01

    This unique collection of new and classical problems provides full coverage of geometric inequalities. Many of the 1,000 exercises are presented with detailed author-prepared-solutions, developing creativity and an arsenal of new approaches for solving mathematical problems. This book can serve teachers, high-school students, and mathematical competitors. It may also be used as supplemental reading, providing readers with new and classical methods for proving geometric inequalities. .

  12. Synthesis and structural determination of twisted MoS2 nanotubes

    International Nuclear Information System (INIS)

    Santiago, P.; Schabes-Retchkiman, P.; Ascencio, J.A.; Mendoza, D.; Perez-Alvarez, M.; Espinosa, A.; Reza-SanGerman, C.; Camacho-Bragado, G.A.; Jose-Yacaman, M.

    2004-01-01

    In the present work we report the synthesis of MoS 2 nanotubes with diameters greater than 10 nm using a template method. The length and properties of these nanotubes are a direct result of the preparation method. High-resolution transmission electron microscopy is used to study the structure of these highly curved entities. Molecular dynamics simulations of MoS 2 nanotubes reveal that one of the stable forms of the nanotubes is a twisted one. The twisting of the nanotubes produces a characteristic contrast in the images, which is also studied using simulation methods. The analysis of the local contrast close to the perpendicular orientation shows geometrical arrays of dots in domain-like structures, which are demonstrated to be a product of the atomic overlapping of irregular curvatures in the nanotubes. The configuration of some of the experimentally obtained nanotubes is demonstrated to be twisted with a behavior suggesting partial plasticity. (orig.)

  13. Structure Determination of Unknown Organic Liquids Using NMR and IR Spectroscopy: A General Chemistry Laboratory

    Science.gov (United States)

    Pavel, John T.; Hyde, Erin C.; Bruch, Martha D.

    2012-01-01

    This experiment introduced general chemistry students to the basic concepts of organic structures and to the power of spectroscopic methods for structure determination. Students employed a combination of IR and NMR spectroscopy to perform de novo structure determination of unknown alcohols, without being provided with a list of possible…

  14. Determination of Velocity And Acceleration of Structural Deformation ...

    African Journals Online (AJOL)

    This paper outlines the procedure of geodetic monitoring system of circular oil storage ... In this study, only tank 6 was used as case study scenario for the determination of ... In this study, deformation analysis by Kalman Filter technique of the ...

  15. Gap-closing test structures for temperature budget determination

    NARCIS (Netherlands)

    Faber, Erik Jouwert; Wolters, Robertus A.M.; Schmitz, Jurriaan

    2011-01-01

    We present the extension of a method for determining the temperature budget of the process side of silicon substrates and chips, employing silicide formation reactions. In this work, silicon-on-insulator type substrates are used instead of bulk silicon wafers. By an appropriate choice of the layer

  16. Structure determination of T-cell protein-tyrosine phosphatase

    DEFF Research Database (Denmark)

    Iversen, L.F.; Møller, K. B.; Pedersen, A.K.

    2002-01-01

    Protein-tyrosine phosphatase 1B (PTP1B) has recently received much attention as a potential drug target in type 2 diabetes. This has in particular been spurred by the finding that PTP1B knockout mice show increased insulin sensitivity and resistance to diet-induced obesity. Surprisingly, the highly...... homologous T cell protein-tyrosine phosphatase (TC-PTP) has received much less attention, and no x-ray structure has been provided. We have previously co-crystallized PTP1B with a number of low molecular weight inhibitors that inhibit TC-PTP with similar efficiency. Unexpectedly, we were not able to co...... the high degree of functional and structural similarity between TC-PTP and PTP1B, we have been able to identify areas close to the active site that might be addressed to develop selective inhibitors of each enzyme....

  17. Advances in RNA Structure Determination | Center for Cancer Research

    Science.gov (United States)

    The recent years have witnessed a revolution in the field of RNA structure and function. Until recently the main contribution of RNA in cellular and disease functions was considered to be a role defined by the central dogma, namely DNA codes for mRNAs, which in turn encode for proteins, a notion facilitated by non-coding ribosomal RNA and tRNA. It was also assumed at the time

  18. Determinants of fish assemblage structure in Northwestern Great Plains streams

    Science.gov (United States)

    Mullen, J.A.; Bramblett, R.G.; Guy, C.S.; Zale, A.V.; Roberts, D.W.

    2011-01-01

    Prairie streams are known for their harsh and stochastic physical conditions, and the fish assemblages therein have been shown to be temporally variable. We assessed the spatial and temporal variation in fish assemblage structure in five intermittent, adventitious northwestern Great Plains streams representing a gradient of watershed areas. Fish assemblages and abiotic conditions varied more spatially than temporally. The most important variables explaining fish assemblage structure were longitudinal position and the proportion of fine substrates. The proportion of fine substrates increased proceeding upstream, approaching 100% in all five streams, and species richness declined upstream with increasing fine substrates. High levels of fine substrate in the upper reaches appeared to limit the distribution of obligate lithophilic fish species to reaches further downstream. Species richness and substrates were similar among all five streams at the lowermost and uppermost sites. However, in the middle reaches, species richness increased, the amount of fine substrate decreased, and connectivity increased as watershed area increased. Season and some dimensions of habitat (including thalweg depth, absolute distance to the main-stem river, and watershed size) were not essential in explaining the variation in fish assemblages. Fish species richness varied more temporally than overall fish assemblage structure did because common species were consistently abundant across seasons, whereas rare species were sometimes absent or perhaps not detected by sampling. The similarity in our results among five streams varying in watershed size and those from other studies supports the generalization that spatial variation exceeds temporal variation in the fish assemblages of prairie and warmwater streams. Furthermore, given longitudinal position, substrate, and stream size, general predictions regarding fish assemblage structure and function in prairie streams are possible. ?? American

  19. The internal structure of magnetic nanoparticles determines the magnetic response

    Czech Academy of Sciences Publication Activity Database

    Pacáková, Barbara; Kubíčková, Simona; Salas, G.; Mantlíková, Alice; Marciello, M.; Morales, M.P.; Nižňanský, D.; Vejpravová, Jana

    2017-01-01

    Roč. 9, č. 16 (2017), s. 5129-5140 ISSN 2040-3364 R&D Projects: GA ČR(CZ) GA15-01953S Institutional support: RVO:68378271 Keywords : nanoparticles * single-domain * internal structure Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 7.367, year: 2016

  20. Structural similarity image quality reliability: Determining parameters and window size

    OpenAIRE

    Silvestre-Blanes, Javier

    2011-01-01

    The need to obtain objective values of the quality of distorted images with respect to the original is fundamental in multimedia and image processing applications. It is generally required that this value correlates well with the human vision system (HVS). In spite of the properties and the general use of the mean square error (MSE) measurement, this has a poor correlation with HSV, which has led to the development of methods such as structural similarity (SSIM). This metric improves the corr...

  1. Determination of the pion and kaon structure functions

    International Nuclear Information System (INIS)

    Aitkenhead, W.; Barton, D.S.; Brandenburg, G.W.; Busza, W.; Dobrowolski, T.; Friedman, J.I.; Kendall, H.W.; Lyons, T.; Nelson, B.; Rosenson, L.; Toy, W.; Verdier, R.; Votta, L.; Chiaradia, M.T.; DeMarzo, C.; Favuzzi, C.; Germinario, G.; Guerriero, L.; LaVopa, P.; Maggi, G.; Posa, F.; Selvaggi, G.; Spinelli, P.; Waldner, F.; Brenner, A.E.; Carey, D.C.; Elias, J.E.; Garbincius, P.H.; Mikenberg, G.; Polychronakos, V.A.; Meunier, R.; Cutts, D.; Dulude, R.S.; Lanou, R.E. Jr.; Massimo, J.T.

    1980-01-01

    Quark structure functions have been extracted from low-p/sub T/ inclusive hadron production data for the pion and kaon with use of the recombination model. n/sup π/=1.0 +- 0.1 and n/sup K/=2.5 +- 0.6 is obtained, where n is the leading (1-x) power of the nonstrange--valence-quark distribution. Both the pion and kaon nonstrange--sea-quark functions have napprox. =3.5

  2. Entry Regulations, Product Differentiation and Determinants of Market Structure

    OpenAIRE

    Maican, Florin; Orth, ´Matilda

    2013-01-01

    We use a dynamic oligopoly model of entry and exit to evaluate how entry regulations affect profitability and market structure in retail. The model incorporates demand and store-level heterogeneity. Based on unique data for all retail food stores in Sweden, we find that the average entry costs for small and large stores are 10 and 18 percent lower, respectively, in markets with liberal compared with restrictive regulations. Counterfactual simulations show that lower entry costs in restrictive...

  3. Entry regulations, welfare and determinants of market structure

    OpenAIRE

    Maican, Florin; Orth, Matilda

    2015-01-01

    We use a dynamic oligopoly model of entry and exit with store-type differentiation to evaluate how entry regulations affect profitability, market structure and welfare. Based on unique data for all retail food stores in Sweden, we estimate demand, recover variable profits, and estimate entry costs and fixed costs by store type. Counterfactual policy experiments show that welfare increases when competition is enhanced by lower entry costs. Protecting small stores by imposing licensing fees on ...

  4. Long-range correlations, geometrical structure, and transport properties of macromolecular solutions. The equivalence of configurational statistics and geometrodynamics of large molecules.

    Science.gov (United States)

    Mezzasalma, Stefano A

    2007-12-04

    A special theory of Brownian relativity was previously proposed to describe the universal picture arising in ideal polymer solutions. In brief, it redefines a Gaussian macromolecule in a 4-dimensional diffusive spacetime, establishing a (weak) Lorentz-Poincaré invariance between liquid and polymer Einstein's laws for Brownian movement. Here, aimed at inquiring into the effect of correlations, we deepen the extension of the special theory to a general formulation. The previous statistical equivalence, for dynamic trajectories of liquid molecules and static configurations of macromolecules, and rather obvious in uncorrelated systems, is enlarged by a more general principle of equivalence, for configurational statistics and geometrodynamics. Accordingly, the three geodesic motion, continuity, and field equations could be rewritten, and a number of scaling behaviors were recovered in a spacetime endowed with general static isotropic metric (i.e., for equilibrium polymer solutions). We also dealt with universality in the volume fraction and, unexpectedly, found that a hyperscaling relation of the form, (average size) x (diffusivity) x (viscosity)1/2 ~f(N0, phi0) is fulfilled in several regimes, both in the chain monomer number (N) and polymer volume fraction (phi). Entangled macromolecular dynamics was treated as a geodesic light deflection, entaglements acting in close analogy to the field generated by a spherically symmetric mass source, where length fluctuations of the chain primitive path behave as azimuth fluctuations of its shape. Finally, the general transformation rule for translational and diffusive frames gives a coordinate gauge invariance, suggesting a widened Lorentz-Poincaré symmetry for Brownian statistics. We expect this approach to find effective applications to solutions of arbitrarily large molecules displaying a variety of structures, where the effect of geometry is more explicit and significant in itself (e.g., surfactants, lipids, proteins).

  5. Creating a Structurally Realistic Finite Element Geometric Model of a Cardiomyocyte to Study the Role of Cellular Architecture in Cardiomyocyte Systems Biology.

    Science.gov (United States)

    Rajagopal, Vijay; Bass, Gregory; Ghosh, Shouryadipta; Hunt, Hilary; Walker, Cameron; Hanssen, Eric; Crampin, Edmund; Soeller, Christian

    2018-04-18

    role of cell structure in calcium signaling and mitochondrial bioenergetics, which is illustrated and discussed using two case studies that are presented following the detailed protocol.

  6. Geometric description of images as topographic maps

    CERN Document Server

    Caselles, Vicent

    2010-01-01

    This volume discusses the basic geometric contents of an image and presents a tree data structure to handle those contents efficiently. The nodes of the tree are derived from connected components of level sets of the intensity, while the edges represent inclusion information. Grain filters, morphological operators simplifying these geometric contents, are analyzed and several applications to image comparison and registration, and to edge and corner detection, are presented. The mathematically inclined reader may be most interested in Chapters 2 to 6, which generalize the topological Morse description to continuous or semicontinuous functions, while mathematical morphologists may more closely consider grain filters in Chapter 3. Computer scientists will find algorithmic considerations in Chapters 6 and 7, the full justification of which may be found in Chapters 2 and 4 respectively. Lastly, all readers can learn more about the motivation for this work in the image processing applications presented in Chapter 8...

  7. Economic Liberalization in Nepal: Determinants, Structure, and Trends of FDI

    Directory of Open Access Journals (Sweden)

    Raghu Bir Bista

    2017-03-01

    Full Text Available This research examined the relationship between FDI (Foreign Direct Investment and GDP (Gross Domestic Product along with the impact of FDI determinants on FDI inflow in Nepal. This research used literature review by doing multiple regression models. This research used an econometric model based on Cobb Douglas Production Model and a theoretical growth model based on Solow Growth. The result indicates the positive relationship between GDP and FDI. Furthermore, liberalization and privatization policies are positive, but insecurity is disturbing.

  8. Structural determination of some uranyl compounds by vibrational spectroscopy

    International Nuclear Information System (INIS)

    Rodriguez S, A.; Martinez Q, E.

    1990-07-01

    The vibrational spectra of different uranyl compounds has been studied and of it spectral information has been used the fundamental asymmetric vibrational frequency, to determine the length and constant bond force U=O by means of the combination of the concept of absorbed energy and the mathematical expression of Badger modified by Jones. It is intended a factor that simplifies the mathematical treatment and the results are compared with the values obtained for other methods. (Author)

  9. Structural imaging in the presymptomatic stage of genetically determined parkinsonism

    DEFF Research Database (Denmark)

    Reetz, Kathrin; Tadic, Vera; Kasten, Meike

    2010-01-01

    Several genes associated with monogenic forms of Parkinson's disease (PD) have been discovered, opening up new avenues for the investigation of presymptomatic stages of PD. Using voxel-based morphometry in 30 asymptomatic mutation carriers (MC) with mutations in four different genes for PD and 100....... The observed striatal GMV increase might be the common structural correlate of compensatory mechanisms due to the latent dopaminergic deficit, reflecting the different, but probably interrelated pathogenic pathways resulting in nigral cell death. Asymptomatic PINK1 and LRRK2 MC also revealed smaller GMV...

  10. A General Chemistry Experiment Incorporating Synthesis and Structural Determination

    Science.gov (United States)

    van Ryswyk, Hal

    1997-07-01

    An experiment for the general chemistry laboratory is described wherein gas chromatography-mass spectroscopy (GC-MS) and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) are used to characterize the products of a series of microscale reactions on vanillin. A single sophisticated instrument can be incorporated into the laboratory given sufficient attention to the use of sampling accessories and software macros. Synthetic experiments coupled with modern instrumental techniques can be used in the general chemistry laboratory to illustrate the concepts of synthesis, structure, bonding, and spectroscopy.

  11. Structure determination of organic compounds by 'electron pyrolysis'. Pt. 6

    International Nuclear Information System (INIS)

    Ege, G.; Gessner, K.; Schildknecht, H.

    1977-01-01

    By action of tritiated water on N-substituted 3-Amino-Δ 4 -thiazoline-2-ones and -2-thiones cleavage of the N-N-bond occurs with the formation of Δ 4 -thiazoline-2-ones and -2-thiones, respectively, and H 2 N-R 3 . Detection and identification of the fragments is performed by thin-layer chromatography and by comparison with authentic samples under the application of a radio-scanner. Such a fragmention is strong evidence for the five-membered ring structure. (orig.) [de

  12. 1. The determination of crystal and magnetic structures

    International Nuclear Information System (INIS)

    Elemans, J.B.A.A.

    1975-01-01

    A theoretical foundation of the technique of thermal neutron scattering by powders is outlined. A description of the experimental set-up is given. A beam of themalized neutrons emerges from the reactor (HFR at Petten) through a slit system. It is diffracted by a manochromator crystal with a finite mosaic structure, a Cu (111) crystal being used. After passing through 10 cm pyrolytic graphite with a ''window'' from 0.23 to 0.29 nm as a lambda/2 filter, resulting in a wave length of 0.257 nm, the neutrons are taken off at a predetermined angle defined by a second slit system, resulting in a beam in which the sample is bathed. The neutrons scattered by the sample are detected by a counter moving in an arc with the position of the sample as center. The standard measurement time for a 10 cm 3 sample was two days. A discussion of the mathematical procedures for deriving the magnetic structure from the observed counts is given

  13. Automated determination of fibrillar structures by simultaneous model building and fiber diffraction refinement.

    Science.gov (United States)

    Potrzebowski, Wojciech; André, Ingemar

    2015-07-01

    For highly oriented fibrillar molecules, three-dimensional structures can often be determined from X-ray fiber diffraction data. However, because of limited information content, structure determination and validation can be challenging. We demonstrate that automated structure determination of protein fibers can be achieved by guiding the building of macromolecular models with fiber diffraction data. We illustrate the power of our approach by determining the structures of six bacteriophage viruses de novo using fiber diffraction data alone and together with solid-state NMR data. Furthermore, we demonstrate the feasibility of molecular replacement from monomeric and fibrillar templates by solving the structure of a plant virus using homology modeling and protein-protein docking. The generated models explain the experimental data to the same degree as deposited reference structures but with improved structural quality. We also developed a cross-validation method for model selection. The results highlight the power of fiber diffraction data as structural constraints.

  14. Synthesis/literature review for determining structural layer coefficients (SLC) of bases.

    Science.gov (United States)

    2014-12-01

    FDOTs current method of determining a base material structural layer coefficient (SLC) is detailed in the : Materials Manual, Chapter 2.1, Structural Layer Coefficients for Flexible Pavement Base Materials. : Currently, any new base material not a...

  15. Geometrical description of fields

    International Nuclear Information System (INIS)

    Sokolik, H.

    1979-01-01

    The author suggests a purely algebraic interpretation of interaction. The main idea is to consider interaction as a deformation of an inhomogeneous algebra composed of momentum operators and an arbitrary group admitting the equation of the theory. The only difference between this approach and the conventional one is that the generalized momentum operators do not commute with aech other, due not merely to the introduction of some external interaction field, but to the change of the structure of the algebra from which the theory stems

  16. Geometric Mixing, Peristalsis, and the Geometric Phase of the Stomach.

    Science.gov (United States)

    Arrieta, Jorge; Cartwright, Julyan H E; Gouillart, Emmanuelle; Piro, Nicolas; Piro, Oreste; Tuval, Idan

    2015-01-01

    Mixing fluid in a container at low Reynolds number--in an inertialess environment--is not a trivial task. Reciprocating motions merely lead to cycles of mixing and unmixing, so continuous rotation, as used in many technological applications, would appear to be necessary. However, there is another solution: movement of the walls in a cyclical fashion to introduce a geometric phase. We show using journal-bearing flow as a model that such geometric mixing is a general tool for using deformable boundaries that return to the same position to mix fluid at low Reynolds number. We then simulate a biological example: we show that mixing in the stomach functions because of the "belly phase," peristaltic movement of the walls in a cyclical fashion introduces a geometric phase that avoids unmixing.

  17. Geometric Mixing, Peristalsis, and the Geometric Phase of the Stomach.

    Directory of Open Access Journals (Sweden)

    Jorge Arrieta

    Full Text Available Mixing fluid in a container at low Reynolds number--in an inertialess environment--is not a trivial task. Reciprocating motions merely lead to cycles of mixing and unmixing, so continuous rotation, as used in many technological applications, would appear to be necessary. However, there is another solution: movement of the walls in a cyclical fashion to introduce a geometric phase. We show using journal-bearing flow as a model that such geometric mixing is a general tool for using deformable boundaries that return to the same position to mix fluid at low Reynolds number. We then simulate a biological example: we show that mixing in the stomach functions because of the "belly phase," peristaltic movement of the walls in a cyclical fashion introduces a geometric phase that avoids unmixing.

  18. Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of AlAun-/0 (n = 2-4) Clusters%Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of AlAun-/0 (n = 2-4) Clusters

    Institute of Scientific and Technical Information of China (English)

    YAO Wen-Zhi; YAO Jian-Bin; LI Si-Dian

    2012-01-01

    A systematic density functional theory and wave function theory investigation on the geometrical and electronic properties of A1Aun0/" (n = 2-4) clusters has been performed in this work. A1Aun- anions prove to possess ground states of the V-shaped C2v A1Au2, umbrella-shaped C3v A1Au3, and perfect tetrahedral Td A1Au4", while their neutrals favor the V-shaped CEv A1Au2, perfect planar triangular D3h A1Au3, and severely distorted Cs A1Au4, respectively. Aluminum aurides appear to be analogous to the corresponding aluminum hydrides, expect C~ A1Au4. Molecular orbitals (MOs) analyses also support this conclusion. Detailed orbital analyses indicate that Au 6s makes 94-96% and Au 5d makes 6-4% contribution to the Au-based orbitals in A1-Au bonds, which is smaller than the BAun0/- series, partially reflecting the relativistic effect of gold. The one-electron detachment energies of the anions and characteristic stretching vibrational frequencies of A1-Au bonds between 100-400 cm-1 have been calculated to facilitate future experimental characterization of these clusters.

  19. Quantitative X-ray determination of CFRP micro structures

    International Nuclear Information System (INIS)

    Hentschel, Manfred P.; Mueller, Bernd R.; Lange, Axel; Wald, Oliver

    2008-01-01

    Beyond imaging the mass distribution of materials by X-ray absorption techniques recent synchrotron and laboratory X-ray refraction techniques provide interface contrast imaging of micro structures. This is of specific relevance to carbon fibre composites (CFRP) which constitute advanced aerospace components. Apart from merely finding isolated flaws like cracks or pores within the natural high interface density only the quantitative measurement of the differences after defined mechanical treatment provides a reliable understanding of the related macroscopic properties. The contribution of the fibre matrix interface of CFRP laminates to the mechanical properties is investigated by relating the mechanical damage to the additional fibre debonding after impact and fatigue. Composites of industrially sized carbon fibres for aerospace applications and of unsized fibres are compared. (orig.)

  20. Quantum-chemical study of the geometric and electronic structure of the chromate anion CrO42- and a chromate group on the surface of finely divided silica by the CNDO/2 method

    International Nuclear Information System (INIS)

    Plyuto, I.V.; Shpak, A.P.; Plyuto, Yu.V.; Chuiko, A.A.

    1989-01-01

    A comparative study of the geometric and electronic structure of the chromate anion CrO 4 2- and a chromate group on the surface of finely divided silica (≡Si-O) 2 - CrO 2 , which was simulated by a CrO 9 Si 6 H 12 cluster, has been carried out by the SCF-MO-LCAO method in the all-valence-electron CNDO/2 approximation. The data obtained on the equilibrium geometry of the chromate group attest to the formation of a double bond between the Cr atom and each O atom (which is not bonded to Si). It has been shown that the support has a significant stabilizing in fluence on the energy of the MO's of the chromate group. The chromate group on an SiO 2 surface is characterized by partial delocalization of the frontier MO's among the skeletal bonds; however, the dominant contribution to the HOMO is made by the 2p AO of the oxygen atoms in the coordination shell of the Cr atom (∼70%), and the dominant contribution to the LUMO is made by the 3d AO of the chromium atom (∼50%). The positions and composition of the lowest unoccupied molecular orbitals point out the possibility of the display of electron-acceptor properties by a chromate group of an SiO 2 surface

  1. Budgetary Structure as a Determinant in Measuring Fiscal Transparency

    Directory of Open Access Journals (Sweden)

    Benito Furtado Mota

    2017-08-01

    Full Text Available National and International research studies often relate fiscal transparency to political, socio-economic and fiscal variables. Therefore, this study seeks to analyze how budget execution (revenues and expenses influence active fiscal transparency in municipalities in the state of Paraiba. Thus, Focco-PB (Forum on Fighting Corruption Paraíba reports were analyzed, with a view to identifying the  Active Fiscal Transparency Index in Paraíba’s municipalities in relation to this study’s dependent variable. Subsequently, independent variables were collected (intergovernmental transfer revenue, individual per capita revenue, spending on human resources, education and health in the TCE / PB database. Initially, a Pearson correlation test was performed and later an analysis of panel data  with a fixed effect. Furthermore, descriptive analyses of the dependent variables in relation to data for the years 2013, 2014 and 2015 were conducted. The results suggest that Income from Transfers and Health Expenditure  reflected a negative relation with respect to the Active Fiscal Transparency Index whilst (ITFA Individual Income Per Capita and Spending on Human Resources indicate a positive relation.   As proposed in this study, it can be concluded that most of the variables studied and which make up budgetary structure impact on the Active Fiscal Transparency Index in Paraíba’s municipalities.

  2. Benzofuranyl Esters: Synthesis, Crystal Structure Determination, Antimicrobial and Antioxidant Activities

    Directory of Open Access Journals (Sweden)

    C. S. Chidan Kumar

    2015-09-01

    Full Text Available A series of five new 2‐(1‐benzofuran‐2‐yl‐2‐oxoethyl 4-(un/substitutedbenzoates 4(a–e, with the general formula of C8H5O(C=OCH2O(C=OC6H4X, X = H, Cl, CH3, OCH3 or NO2, was synthesized in high purity and good yield under mild conditions. The synthesized products 4(a–e were characterized by FTIR, 1H-, 13C- and 1H-13C HMQC NMR spectroscopic analysis and their 3D structures were confirmed by single-crystal X-ray diffraction studies. These compounds were screened for their antimicrobial and antioxidant activities. The tested compounds showed antimicrobial ability in the order of 4b < 4a < 4c < 4d < 4e and the highest potency with minimum inhibition concentration (MIC value of 125 µg/mL was observed for 4e. The results of antioxidant activities revealed the highest activity for compound 4e (32.62% ± 1.34% in diphenyl-2-picrylhydrazyl (DPPH radical scavenging, 4d (31.01% ± 4.35% in ferric reducing antioxidant power (FRAP assay and 4a (27.11% ± 1.06% in metal chelating (MC activity.

  3. Time as a geometric property of space

    Directory of Open Access Journals (Sweden)

    James Michael Chappell

    2016-11-01

    Full Text Available The proper description of time remains a key unsolved problem in science. Newton conceived of time as absolute and universal which it `flows equably without relation to anything external'}. In the nineteenth century, the four-dimensional algebraic structure of the quaternions developed by Hamilton, inspired him to suggest that they could provide a unified representation of space and time. With the publishing of Einstein's theory of special relativity these ideas then lead to the generally accepted Minkowski spacetime formulation in 1908. Minkowski, though, rejected the formalism of quaternions suggested by Hamilton and adopted rather an approach using four-vectors. The Minkowski framework is indeed found to provide a versatile formalism for describing the relationship between space and time in accordance with Einstein's relativistic principles, but nevertheless fails to provide more fundamental insights into the nature of time itself. In order to answer this question we begin by exploring the geometric properties of three-dimensional space that we model using Clifford geometric algebra, which is found to contain sufficient complexity to provide a natural description of spacetime. This description using Clifford algebra is found to provide a natural alternative to the Minkowski formulation as well as providing new insights into the nature of time. Our main result is that time is the scalar component of a Clifford space and can be viewed as an intrinsic geometric property of three-dimensional space without the need for the specific addition of a fourth dimension.

  4. Geometric transitions on non-Kaehler manifolds

    International Nuclear Information System (INIS)

    Knauf, A.

    2007-01-01

    We study geometric transitions on the supergravity level using the basic idea of an earlier paper (M. Becker et al., 2004), where a pair of non-Kaehler backgrounds was constructed, which are related by a geometric transition. Here we embed this idea into an orientifold setup. The non-Kaehler backgrounds we obtain in type IIA are non-trivially fibered due to their construction from IIB via T-duality with Neveu-Schwarz flux. We demonstrate that these non-Kaehler manifolds are not half-flat and show that a symplectic structure exists on them at least locally. We also review the construction of new non-Kaehler backgrounds in type I and heterotic theory. They are found by a series of T- and S-duality and can be argued to be related by geometric transitions as well. A local toy model is provided that fulfills the flux equations of motion in IIB and the torsional relation in heterotic theory, and that is consistent with the U-duality relating both theories. For the heterotic theory we also propose a global solution that fulfills the torsional relation because it is similar to the Maldacena-Nunez background. (Abstract Copyright [2007], Wiley Periodicals, Inc.)

  5. A geometric measure of dark energy with pairs of galaxies.

    Science.gov (United States)

    Marinoni, Christian; Buzzi, Adeline

    2010-11-25

    Observations indicate that the expansion of the Universe is accelerating, which is attributed to a ‘dark energy’ component that opposes gravity. There is a purely geometric test of the expansion of the Universe (the Alcock–Paczynski test), which would provide an independent way of investigating the abundance (Ω(X)) and equation of state (W(X)) of dark energy. It is based on an analysis of the geometrical distortions expected from comparing the real-space and redshift-space shape of distant cosmic structures, but it has proved difficult to implement. Here we report an analysis of the symmetry properties of distant pairs of galaxies from archival data. This allows us to determine that the Universe is flat. By alternately fixing its spatial geometry at Ω(k)≡0 and the dark energy equation-of-state parameter at W(X)≡-1, and using the results of baryon acoustic oscillations, we can establish at the 68.3% confidence level that and -0.85>W(X)>-1.12 and 0.60<Ω(X)<0.80.

  6. Simulating liquid water for determining its structural and transport properties

    International Nuclear Information System (INIS)

    Arismendi-Arrieta, Daniel; Medina, Juan S.; Fanourgakis, George S.; Prosmiti, Rita; Delgado-Barrio, Gerardo

    2014-01-01

    Molecular dynamics simulations are carried out for calculating structural and transport properties of pure liquid water, such as radial distribution functions and self-diffusion and viscosity coefficients, respectively. We employed reparameterized versions of the ab initio water potential by Niesar, Clementi and Corongiu (NCC). In order to investigate the role of the electrostatic contribution, the partial charges of the NCC model are adjusted so that to reproduce the dipole moment values of the SPC/E, SPC/Fw and TIP4P/2005 water models. The single and collective transport coefficients are obtained by employing the Green–Kubo relations at various temperatures. Additionally, in order to overcome convergence difficulties arising from the long correlation times of the stress-tensor autocorrelation functions, a previously reported fitting scheme was employed. The present results indicate that there is a significant relationship between the dipole moment value of the model, and the calculated transport coefficients. We found that by adjusting the molecular dipole moment of the NCC to the value of the TIP4P/2005, the obtained values for the self-diffusion and viscosity coefficients are in better agreement with experiment, compared to the values obtained with the original NCC model. Even though the predictions of the present model exhibits an overall correct behavior, we conclude that further improvements are still required. In order to achieve that, a careful reparameterization of the repulsion–dispersion terms of the potential model is proposed. Also, the effect of the inclusion of many-body effects such as polarizability, should also be investigated. - Highlights: ► Transport properties of liquid water are important in bio-simulations. ► Self-diffusion coefficient, shear and bulk viscosities calculations from NVE molecular dynamics simulations. ► Their comparison with experimental data provides information on intermolecular forces, and serve to develop water

  7. Geometric structures on loop and path spaces

    Indian Academy of Sciences (India)

    Indian Acad. Sci. (Math. Sci.) Vol. 120, No. 4, September 2010, pp. 417–428. .... that a vector field X in a Riemannian manifold (M,g) is locally gradient-like .... Note that if we apply this map to γ (t) itself, we get a curve x(t) ∈ Tγ(0)M. Now we.

  8. Geometric group theory an introduction

    CERN Document Server

    Löh, Clara

    2017-01-01

    Inspired by classical geometry, geometric group theory has in turn provided a variety of applications to geometry, topology, group theory, number theory and graph theory. This carefully written textbook provides a rigorous introduction to this rapidly evolving field whose methods have proven to be powerful tools in neighbouring fields such as geometric topology. Geometric group theory is the study of finitely generated groups via the geometry of their associated Cayley graphs. It turns out that the essence of the geometry of such groups is captured in the key notion of quasi-isometry, a large-scale version of isometry whose invariants include growth types, curvature conditions, boundary constructions, and amenability. This book covers the foundations of quasi-geometry of groups at an advanced undergraduate level. The subject is illustrated by many elementary examples, outlooks on applications, as well as an extensive collection of exercises.

  9. Geometric procedures for civil engineers

    CERN Document Server

    Tonias, Elias C

    2016-01-01

    This book provides a multitude of geometric constructions usually encountered in civil engineering and surveying practice.  A detailed geometric solution is provided to each construction as well as a step-by-step set of programming instructions for incorporation into a computing system. The volume is comprised of 12 chapters and appendices that may be grouped in three major parts: the first is intended for those who love geometry for its own sake and its evolution through the ages, in general, and, more specifically, with the introduction of the computer. The second section addresses geometric features used in the book and provides support procedures used by the constructions presented. The remaining chapters and the appendices contain the various constructions. The volume is ideal for engineering practitioners in civil and construction engineering and allied areas.

  10. Determining the in situ concrete strength of existing structures for assessing their structural safety

    NARCIS (Netherlands)

    Steenbergen, R.D.J.M.; Vervuurt, A.H.J.M.

    2012-01-01

    EN 13791 applies when assessing the in situ compressive strength of structures and precast concrete components. According to the code itself, it may be adopted when doubt arises about the compressive strength of a concrete. For assessing the structural safety of existing structures, however, the

  11. Determination of the structure of γ-alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model

    International Nuclear Information System (INIS)

    Paglia, Gianluca; Rohl, Andrew L.; Gale, Julian D.; Buckley, Craig E.

    2005-01-01

    We have performed an extensive computational study of γ-Al 2 O 3 , beginning with the geometric analysis of approximately 1.47 billion spinel-based structural candidates, followed by derivative method energy minimization calculations of approximately 122 000 structures. Optimization of the spinel-based structural models demonstrated that structures exhibiting nonspinel site occupancy after simulation were more energetically favorable, as suggested in other computational studies. More importantly, none of the spinel structures exhibited simulated diffraction patterns that were characteristic of γ-Al 2 O 3 . This suggests that cations of γ-Al 2 O 3 are not exclusively held in spinel positions, that the spinel model of γ-Al 2 O 3 does not accurately reflect its structure, and that a representative structure cannot be achieved from molecular modeling when the spinel representation is used as the starting structure. The latter two of these three findings are extremely important when trying to accurately model the structure. A second set of starting models were generated with a large number of cations occupying c symmetry positions, based on the findings from recent experiments. Optimization of the new c symmetry-based structural models resulted in simulated diffraction patterns that were characteristic of γ-Al 2 O 3 . The modeling, conducted using supercells, yields a more accurate and complete determination of the defect structure of γ-Al 2 O 3 than can be achieved with current experimental techniques. The results show that on average over 40% of the cations in the structure occupy nonspinel positions, and approximately two-thirds of these occupy c symmetry positions. The structures exhibit variable occupancy in the site positions that follow local symmetry exclusion rules. This variation was predominantly represented by a migration of cations away from a symmetry positions to other tetrahedral site positions during optimization which were found not to affect the

  12. Edit propagation using geometric relationship functions

    KAUST Repository

    Guerrero, Paul; Jeschke, Stefan; Wimmer, Michael; Wonka, Peter

    2014-01-01

    We propose a method for propagating edit operations in 2D vector graphics, based on geometric relationship functions. These functions quantify the geometric relationship of a point to a polygon, such as the distance to the boundary or the direction to the closest corner vertex. The level sets of the relationship functions describe points with the same relationship to a polygon. For a given query point, we first determine a set of relationships to local features, construct all level sets for these relationships, and accumulate them. The maxima of the resulting distribution are points with similar geometric relationships. We show extensions to handle mirror symmetries, and discuss the use of relationship functions as local coordinate systems. Our method can be applied, for example, to interactive floorplan editing, and it is especially useful for large layouts, where individual edits would be cumbersome. We demonstrate populating 2D layouts with tens to hundreds of objects by propagating relatively few edit operations. © 2014 ACM 0730-0301/2014/03- ART15 $15.00.

  13. Edit propagation using geometric relationship functions

    KAUST Repository

    Guerrero, Paul

    2014-04-15

    We propose a method for propagating edit operations in 2D vector graphics, based on geometric relationship functions. These functions quantify the geometric relationship of a point to a polygon, such as the distance to the boundary or the direction to the closest corner vertex. The level sets of the relationship functions describe points with the same relationship to a polygon. For a given query point, we first determine a set of relationships to local features, construct all level sets for these relationships, and accumulate them. The maxima of the resulting distribution are points with similar geometric relationships. We show extensions to handle mirror symmetries, and discuss the use of relationship functions as local coordinate systems. Our method can be applied, for example, to interactive floorplan editing, and it is especially useful for large layouts, where individual edits would be cumbersome. We demonstrate populating 2D layouts with tens to hundreds of objects by propagating relatively few edit operations. © 2014 ACM 0730-0301/2014/03- ART15 $15.00.

  14. Plasma geometric optics analysis and computation

    International Nuclear Information System (INIS)

    Smith, T.M.

    1983-01-01

    Important practical applications in the generation, manipulation, and diagnosis of laboratory thermonuclear plasmas have created a need for elaborate computational capabilities in the study of high frequency wave propagation in plasmas. A reduced description of such waves suitable for digital computation is provided by the theory of plasma geometric optics. The existing theory is beset by a variety of special cases in which the straightforward analytical approach fails, and has been formulated with little attention to problems of numerical implementation of that analysis. The standard field equations are derived for the first time from kinetic theory. A discussion of certain terms previously, and erroneously, omitted from the expansion of the plasma constitutive relation is given. A powerful but little known computational prescription for determining the geometric optics field in the neighborhood of caustic singularities is rigorously developed, and a boundary layer analysis for the asymptotic matching of the plasma geometric optics field across caustic singularities is performed for the first time with considerable generality. A proper treatment of birefringence is detailed, wherein a breakdown of the fundamental perturbation theory is identified and circumvented. A general ray tracing computer code suitable for applications to radiation heating and diagnostic problems is presented and described

  15. An introduction to geometrical physics

    CERN Document Server

    Aldrovandi, R

    1995-01-01

    This book stresses the unifying power of the geometrical framework in bringing together concepts from the different areas of physics. Common underpinnings of optics, elasticity, gravitation, relativistic fields, particle mechanics and other subjects are underlined. It attempts to extricate the notion of space currently in the physical literature from the metric connotation.The book's goal is to present mathematical ideas associated with geometrical physics in a rather introductory language. Included are many examples from elementary physics and also, for those wishing to reach a higher level o

  16. Geometric scaling as traveling waves

    International Nuclear Information System (INIS)

    Munier, S.; Peschanski, R.

    2003-01-01

    We show the relevance of the nonlinear Fisher and Kolmogorov-Petrovsky-Piscounov (KPP) equation to the problem of high energy evolution of the QCD amplitudes. We explain how the traveling wave solutions of this equation are related to geometric scaling, a phenomenon observed in deep-inelastic scattering experiments. Geometric scaling is for the first time shown to result from an exact solution of nonlinear QCD evolution equations. Using general results on the KPP equation, we compute the velocity of the wave front, which gives the full high energy dependence of the saturation scale

  17. Asymptotic geometric analysis, part I

    CERN Document Server

    Artstein-Avidan, Shiri

    2015-01-01

    The authors present the theory of asymptotic geometric analysis, a field which lies on the border between geometry and functional analysis. In this field, isometric problems that are typical for geometry in low dimensions are substituted by an "isomorphic" point of view, and an asymptotic approach (as dimension tends to infinity) is introduced. Geometry and analysis meet here in a non-trivial way. Basic examples of geometric inequalities in isomorphic form which are encountered in the book are the "isomorphic isoperimetric inequalities" which led to the discovery of the "concentration phenomen

  18. Geometric integration for particle accelerators

    International Nuclear Information System (INIS)

    Forest, Etienne

    2006-01-01

    This paper is a very personal view of the field of geometric integration in accelerator physics-a field where often work of the highest quality is buried in lost technical notes or even not published; one has only to think of Simon van der Meer Nobel prize work on stochastic cooling-unpublished in any refereed journal. So I reconstructed the relevant history of geometrical integration in accelerator physics as much as I could by talking to collaborators and using my own understanding of the field. The reader should not be too surprised if this account is somewhere between history, science and perhaps even fiction

  19. Geometric integration for particle accelerators

    Science.gov (United States)

    Forest, Étienne

    2006-05-01

    This paper is a very personal view of the field of geometric integration in accelerator physics—a field where often work of the highest quality is buried in lost technical notes or even not published; one has only to think of Simon van der Meer Nobel prize work on stochastic cooling—unpublished in any refereed journal. So I reconstructed the relevant history of geometrical integration in accelerator physics as much as I could by talking to collaborators and using my own understanding of the field. The reader should not be too surprised if this account is somewhere between history, science and perhaps even fiction.

  20. Lattice degeneracies of geometric fermions

    International Nuclear Information System (INIS)

    Raszillier, H.

    1983-05-01

    We give the minimal numbers of degrees of freedom carried by geometric fermions on all lattices of maximal symmetries in d = 2, 3, and 4 dimensions. These numbers are lattice dependent, but in the (free) continuum limit, part of the degrees of freedom have to escape to infinity by a Wilson mechanism built in, and 2sup(d) survive for any lattice. On self-reciprocal lattices we compare the minimal numbers of degrees of freedom of geometric fermions with the minimal numbers of naive fermions on these lattices and argue that these numbers are equal. (orig.)