WorldWideScience

Sample records for crystallographically independent mol-ecules

  1. Cluster Analysis of Time-Dependent Crystallographic Data: Direct Identification of Time-Independent Structural Intermediates

    Science.gov (United States)

    Kostov, Konstantin S.; Moffat, Keith

    2011-01-01

    The initial output of a time-resolved macromolecular crystallography experiment is a time-dependent series of difference electron density maps that displays the time-dependent changes in underlying structure as a reaction progresses. The goal is to interpret such data in terms of a small number of crystallographically refinable, time-independent structures, each associated with a reaction intermediate; to establish the pathways and rate coefficients by which these intermediates interconvert; and thereby to elucidate a chemical kinetic mechanism. One strategy toward achieving this goal is to use cluster analysis, a statistical method that groups objects based on their similarity. If the difference electron density at a particular voxel in the time-dependent difference electron density (TDED) maps is sensitive to the presence of one and only one intermediate, then its temporal evolution will exactly parallel the concentration profile of that intermediate with time. The rationale is therefore to cluster voxels with respect to the shapes of their TDEDs, so that each group or cluster of voxels corresponds to one structural intermediate. Clusters of voxels whose TDEDs reflect the presence of two or more specific intermediates can also be identified. From such groupings one can then infer the number of intermediates, obtain their time-independent difference density characteristics, and refine the structure of each intermediate. We review the principles of cluster analysis and clustering algorithms in a crystallographic context, and describe the application of the method to simulated and experimental time-resolved crystallographic data for the photocycle of photoactive yellow protein. PMID:21244840

  2. 4-Bromo-N-(di-n-propyl-carbamothioyl)-benzamide.

    Science.gov (United States)

    Binzet, Gün; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan

    2009-02-04

    The synthesis of the title compound, C(14)H(19)BrN(2)OS, involves the reaction of 4-bromo-benzoyl chloride with potassium thio-cyanate in acetone followed by condensation of the resulting 4-bromo-benzoyl isothio-cyanate with di-n-propyl-amine. Typical thio-urea carbonyl and thio-carbonyl double bonds, as well as shortened C-N bonds, are observed in the title compound. The short C-N bond lengths in the centre of the mol-ecule reveal the effects of resonance in this part of the mol-ecule. The asymmetric unit of the title compound contains two crystallographically independent mol-ecules, A and B. There is very little difference between the bond lengths and angles of these mol-ecules. In mol-ecule B, one di-n-propyl group is twisted in a -anti-periplanar conformation with C-C-C-H = -179.1 (3)° and the other adopts a -synclinal conformation with C-C-C-H = -56.7 (4)°; in mol-ecule A the two di-n-propyl groups are twisted in + and -anti-periplanar conformations, with C-C-C-H = -179.9 (3) and 178.2 (3)°, respectively. In the crystal, the mol-ecules are linked into dimeric pairs via pairs of N-H⋯S hydrogen bonds.

  3. Crystal structures of three co-crystals of 1,2-bis-(pyridin-4-yl)ethane with 4-alk-oxy-benzoic acids: 4-eth-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), 4-n-propoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1) and 4-n-but-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1).

    Science.gov (United States)

    Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki

    2015-11-01

    The crystal structures of three hydrogen-bonded co-crystals of 4-alk-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), namely, 2C9H10O3·C12H12N2, (I), 2C10H12O3·C12H12N2, (II), and 2C11H14O3·C12H12N2, (III), have been determined at 93, 290 and 93 K, respectively. In (I), the asymmetric unit consists of one 4-eth-oxy-benzoic acid mol-ecule and one half-mol-ecule of 1,2-bis-(pyridin-4-yl)ethane, which lies on an inversion centre. In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk-oxy-benzoic acid mol-ecules and one 1,2-bis-(pyridin-4-yl)ethane mol-ecule. In each crystal, the two components are linked by O-H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1unit of the acid and the base. Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry. The 2:1 units of (I), (II) and (III) are linked via C-H⋯O hydrogen bonds, forming tape structures.

  4. Poly[[diaqua-μ(6)-succinato-di-μ(5)-succinato-didysprosium(III)] mono-hydrate].

    Science.gov (United States)

    Xu, Wei; Chang, Hai-Sheng; Guo, Xia-Xia

    2011-07-01

    The title compound, {[Dy(2)(C(4)H(4)O(4))(3)(H(2)O)(2)]·H(2)O}(n), is isostructural with other lanthanide succinates of the same formula. The Dy(III) atom is nine-coordinated in a tricapped trigonal-prismatic environment by eight O atoms, derived from six carboxyl-ate groups and a water mol-ecule. One of the independent succinate anions is located about a crystallographic inversion center and the uncoordinated water mol-ecule lies on a twofold axis. The crystal structure comprises edge-shared DyO(9) polyhedra linked by succinate bridges, forming a three-dimensional network architecture. Intra- and inter-molecular O-H⋯O hydrogen bonds are present in the crystal structure.

  5. The Crystallographic Information File (CIF

    Directory of Open Access Journals (Sweden)

    I D Brown

    2006-11-01

    Full Text Available The Crystallographic Information File (CIF, owned by the International Union of Crystallography, is a file structure based on tag-value ASCII pairs with tags defined in machine-readable dictionaries. The crystallographic community publishes and archives large quantities of numeric information generated by crystal structure determinations, and CIF's acceptance was assured by its adoption as the submission format for Acta Crystallographica and by the obvious needs of the community. CIF's strength lies in its dictionaries, which define most of the concepts of crystallography; its weakness is the difficulty of writing software that exploits its full potential.

  6. Crystal structure of bis-[(phenyl-methanamine-κN)(phthalocyaninato-κ(4) N)zinc] phenyl-methan-amine tris-olvate.

    Science.gov (United States)

    Shamsudin, Norzianah; Tan, Ai Ling; Wimmer, Franz L; Young, David J; Tiekink, Edward R T

    2015-09-01

    The asymmetric unit of the title compound, 2[Zn(C32H16N8)(C7H9N)]·3C7H9N, comprises two independent complex mol-ecules and three benzyl-amine solvent mol-ecules. Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules. The uncoordinated benzyl-amine mol-ecules display different conformations in the structure, with syn-Car-Car-Cm-N (ar = aromatic, m = methyl-ene) torsion angles spanning the range -28.7 (10) to 35.1 (14)°. In the crystal, N-H⋯N and N-H⋯π inter-actions lead to supra-molecular layers in the ab plane. The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside. This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

  7. (E)-3-[4-(Pent-yloxy)phen-yl]-1-phenyl-prop-2-en-1-one.

    Science.gov (United States)

    Abbas, Asghar; Khawar Rauf, M; Bolte, Michael; Hasan, Aurangzeb

    2009-05-14

    The title compound, C(20)H(22)O(2), crystallizes with two independent mol-ecules in the asymmetric unit. In each mol-ecule, all the non-H atoms lie in a common plane (r.m.s. deviations of 0.098 and 0.079 Å). There is a π-π stacking inter-action in the crystal structure. The central aromatic rings of the two mol-ecules, which are stacked head-to-tail one above the other, are separated by centroid-to-centroid distances of 3.872 (13) and 3.999 (10) Å.

  8. Crystallographic properties of fertilizer compounds

    Energy Technology Data Exchange (ETDEWEB)

    Frazier, A.W.; Dillard, E.F.; Thrasher, R.D.; Waerstad, K.R.; Hunter, S.R.; Kohler, J.J.; Scheib, R.M.

    1991-02-01

    This bulletin is a compilation of crystallographic data collected at NFERC on 450 fertilizer-related compounds. In TVA's fertilizer R and D program, petrographic examination, XRD, and infrared spectroscopy are combined with conventional chemical analysis methods in identifying the individual compounds that occur in fertilizer materials. This handbook brings together the results of these characterization studies and supplemental crystallographic data from the literature. It is in one-compound-per-page, loose-leaf format, ordered alphabetically by IUPAC name. Indexes provided include IUPAC name, formula, group, alternate formula, synonyms, x-ray data, optical data. Tables are given for solids, compounds in commercial MAP and DAP, and matrix materials in phosphate rock.

  9. Crystal structures of hibiscus acid and hibiscus acid dimethyl ester isolated from Hibiscus sabdariffa (Malvaceae).

    Science.gov (United States)

    Zheoat, Ahmed M; Gray, Alexander I; Igoli, John O; Kennedy, Alan R; Ferro, Valerie A

    2017-09-01

    The biologically active title compounds have been isolated from Hibiscus sabdariffa plants, hibiscus acid as a dimethyl sulfoxide monosolvate [systematic name: (2 S ,3 R )-3-hy-droxy-5-oxo-2,3,4,5-tetra-hydro-furan-2,3-di-carb-oxy-lic acid dimethyl sulfoxide monosolvate], C 6 H 6 O 7 ·C 2 H 6 OS, (I), and hibiscus acid dimethyl ester [systematic name: dimethyl (2 S ,3 R )-3-hy-droxy-5-oxo-2,3,4,5-tetra-hydro-furan-2,3-di-carboxyl-ate], C 8 H 10 O 7 , (II). Compound (I) forms a layered structure with alternating layers of lactone and solvent mol-ecules, that include a two-dimensional hydrogen-bonding construct. Compound (II) has two crystallographically independent and conformationally similar mol-ecules per asymmetric unit and forms a one-dimensional hydrogen-bonding construct. The known absolute configuration for both compounds has been confirmed.

  10. Crystal structure of the bora-benzene-2,6-lutidine adduct.

    Science.gov (United States)

    Kivijärvi, Lauri; Haukka, Matti

    2015-12-01

    In the title compound, C12H14BN, the complete mol-ecule is generated by a crystallographic twofold axis, with two C atoms, the B atom and the N atom lying on the rotation axis. The dihedral angle between the bora-benzene and pyridine rings is 81.20 (6)°. As well as dative electron donation from the N atom to the B atom [B-N = 1.5659 (18) Å], the methyl substituents on the lutidine ring shield the B atom, which further stabilizes the mol-ecule. In the crystal, weak aromatic π-π stacking between the pyridine rings [centroid-centroid separation = 3.6268 (9) Å] is observed, which generates [001] columns of mol-ecules.

  11. The crystallographic growth directions of Sn whiskers

    International Nuclear Information System (INIS)

    Stein, J.; Welzel, U.; Leineweber, A.; Huegel, W.; Mittemeijer, E.J.

    2015-01-01

    The growth directions of 55 Sn whiskers, i.e. the crystallographic orientation parallel to the whisker-growth axes, were determined using (i) a focused ion beam microscope for the determination of the physical growth angles of the whiskers with respect to a specimen (reference) coordinate system and (ii) an electron backscatter detector in a scanning electron microscope for the determination of the crystallographic orientation of the whiskers. The Sn whiskers were found to grow preferentially along low-index directions of the β-Sn crystal structure. The experimental findings of this study (and most of the results presented in the literature as well) were explained by applying, in a modified way, the Hartman–Perdok concept of periodic bond chains, i.e. chains of strong bonds running uninterruptedly through the structure, to the Sn whisker-growth phenomenon

  12. Crystallographic computing system JANA2006: General features

    Czech Academy of Sciences Publication Activity Database

    Petříček, Václav; Dušek, Michal; Palatinus, Lukáš

    2014-01-01

    Roč. 229, č. 5 (2014), s. 345-352 ISSN 0044-2968 R&D Projects: GA ČR(CZ) GAP204/11/0809; GA ČR(CZ) GA14-03276S Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : JANA2006 * aperiodic structures * magnetic structures * crystallographic computing Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.310, year: 2014

  13. A preliminary neutron crystallographic study of thaumatin

    Energy Technology Data Exchange (ETDEWEB)

    Teixeira, Susana C. M. [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); Blakeley, Matthew P. [Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); Leal, Ricardo M. F. [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); ESRF, 6 Rue Jules Horowitz, BP-220, 38043 Grenoble (France); Mitchell, Edward P. [EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); ESRF, 6 Rue Jules Horowitz, BP-220, 38043 Grenoble (France); Forsyth, V. Trevor, E-mail: tforsyth@ill.fr [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom)

    2008-05-01

    Preliminary neutron crystallographic data from the sweet protein thaumatin have been recorded using the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results illustrate the feasibility of a full neutron structural analysis aimed at further understanding the molecular basis of the perception of sweet taste. Such an analysis will exploit the use of perdeuterated thaumatin. A preliminary neutron crystallographic study of the sweet protein thaumatin is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the gel-acupuncture method. Data were collected to a resolution of 2 Å on the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results demonstrate the feasibility of a full neutron crystallographic analysis of this structure aimed at providing relevant information on the location of H atoms, the distribution of charge on the protein surface and localized water in the structure. This information will be of interest for understanding the specificity of thaumatin–receptor interactions and will contribute to further understanding of the molecular mechanisms underlying the perception of taste.

  14. Crystallographic theory of the martensitic transformation

    Directory of Open Access Journals (Sweden)

    Edwar A. Torres-López

    2014-08-01

    Full Text Available The martensitic transformation is one of the most researched topics in the materials science during the 20th century. The second half of this century was mainly remembered by the development of several theories related with the kinetics of phase transformation, the mechanisms involved in the nucleation phenomenon, and the way as the crystallographic change is produced. In this paper are described the fundamental concepts that are defined in the crystallographic framework of the martensitic transformation. The study is focused on the application of the most outstanding crystallographic models: the Bain; the Wechsler, Lieberman & Read; and the Bowles & Mackenzie. The topic is presented based upon the particular features of the martensitic transformation, such as its non-diffusional character, type of interface between parent (austenite and product (martensite phases, the formation of substructural defects, and the shape change; all of these features are mathematically described by equations aimed to predict how the transformation will take place rather than to explain the actual movement of the atoms within the structure. This mathematical development is known as the Phenomenological Theory of Martensite Crystallography (PTMC.

  15. [Crystallographic evaluation of structural changes in water].

    Science.gov (United States)

    Farashchuk, N F; Rakhmanin, Yu A; Savostikova, O N; Telenkova, O G

    2014-01-01

    The study of the structural state of tap water that has been stored for two days in the packaging materials of various type and in different conditions, was performed with the use of crystallographic method for the investigation of liquids based on a special approach for dehydration of the drop, which is a fixed thin "slice" of the examines liquid. Most organized crystallographic pattern was shown to observe in a drop of water after treatment Bioptron lamp (content of liquid-crystal associates (LCA)--6.90 ± 0.23), and stored in a silver vessel (content LCA--6.28 ± 0.17), and the least organized, almost amorphous precipitate is formed in a drop of water stored in plastic containers (content LCA--2.92 ± 0.15%). Basing on the obtained results, it can be concluded that the crystallographic method can be used for the identification of qualitative changes occurring in liquid water under the influence of various physical factors, for the identification of the rationality of the use of hereafter sophisticated quantitative techniques.

  16. World directory of crystallographers and of other scientists employing crystallographic methods

    CERN Document Server

    Filippini, G; Hashizume, H; Torriani, I; Duax, W

    1995-01-01

    The 9th edition of the World Directory of Crystallographers and of Other Scientists Employing Crystallographic Methods, which contains 7907 entries embracing 72 countries, differs considerably from the 8th edition, published in 1990. The content has been updated, and the methods used to acquire the information presented and to produce this new edition of the Directory have involved the latest advances in technology. The Directory is now also available as a regularly updated electronic database, accessible via e-mail, Telnet, Gopher, World-Wide Web, and Mosaic. Full details are given in an Appendix to the printed edition.

  17. Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly

    Energy Technology Data Exchange (ETDEWEB)

    Surbella, Robert G. [Department; Ducati, Lucas C. [Department; Pellegrini, Kristi L. [Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99354, United States; McNamara, Bruce K. [Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99354, United States; Autschbach, Jochen [Department; Schwantes, Jon M. [Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99354, United States; Cahill, Christopher L. [Department

    2017-07-26

    A family of twelve supramolecular [AnO2Cl4]2- (An = U, Np, Pu) containing compounds assembled via hydrogen and halogen bonds donated by substituted 4-X-pyridinium cations (X = H, Cl, Br, I) is reported. These materials were prepared from a room-temperature synthesis wherein crystallization of unhydrolyzed and valence pure [An(VI)O2Cl4]2- (An = U, Np, Pu) tectons are the norm. We present a hierarchy of assembly criteria based on crystallographic observations, and subsequently quantify the strengths of the non-covalent interactions using Kohn-Sham density functional calculations. We provide, for the first time, a detailed description of the electrostatic potentials (ESPs) of the actinyl tetrahalide dianions and reconcile crystallographically observed structural motifs and non-covalent interaction (NCI) acceptor-donor pairings. Our findings indicate that the average electrostatic potential across the halogen ligands (the acceptors) changes by only ~2 kJ mol-1 across the AnO22+ series, indicating the magnitude of the potential is independent of the metal center. The role of the cation is therefore critical in directing structural motifs and dictating the resulting hydrogen and halogen bond strengths, the former being stronger due to the positive charge centralized on the pyridyl nitrogen N-H+. Subsequent analyses using the Quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) approaches support this conclusion and highlight the structure directing role of the cations. Whereas one can infer that the 2 Columbic attraction is the driver for assembly, the contribution of the non-covalent interaction is to direct the molecular-level arrangement (or disposition) of the tectons.

  18. XTAL system of crystallographic programs: programmer's manual

    International Nuclear Information System (INIS)

    Hall, S.R.; Stewart, J.M.; Norden, A.P.; Munn, R.J.; Freer, S.T.

    1980-02-01

    This document establishes the basis for collaborative writing of transportable computer programs for x-ray crystallography. The concepts and general-purpose utility subroutines described here can be readily adapted to other scientific calculations. The complete system of crystallographic programs and subroutines is called XTAL and replaces the XRAY (6,7,8) system of programs. The coding language for the XTAL system is RATMAC (5). The XTAL system of programs contains routines for controlling execution of application programs. In this sense it forms a suboperating system that presents the same computational environment to the user and programmer irrespective of the operating system in use at a particular installation. These control routines replace all FORTRAN I/O code, supply character reading and writing, supply binary file reading and writing, serve as a support library for applications programs, and provide for interprogram communication

  19. [1,2-Bis(diisopropyl-phosphan-yl)ethane-κ(2) P,P'](carbonato-κ(2) O,O')nickel(II).

    Science.gov (United States)

    Morales-Becerril, Illan; Flores-Alamo, Marcos; Garcia, Juventino J

    2013-04-01

    In the crystal of the title compound, [Ni(CO3)(C14H32P2)], the metal center in each of three independent mol-ecules shows slight tetra-hedral distortion from ideal square-planar coordination geometry, with angles between the normals to the planes defined by the cis-P-Ni-P and cis-O-Ni-O fragments of 3.92 (17), 0.70 (16) and 2.17 (14)° in the three mol-ecules. In the crystal, there are inter-molecular C-H⋯O hydrogen bonds that show a laminar growth in the ab plane.

  20. Synthesis, crystallographic and magnetic properties of protactinium pnictides

    International Nuclear Information System (INIS)

    Hery, Yves.

    1979-03-01

    From a theoretical point of view, protactinium lies in a very important place in the periodic system for it seems to be the first element of the actinide series where the 5f state is occupied. We have studied protactinium pnictides, particularly arsenides and antimonides. PaAs 2 , Pa 3 As 4 , PaSb 2 and Pa 3 Sb 4 were synthetized and their crystallographic properties were determined and discussed. We have measured the magnetic susceptibilities of PaC, PaAs 2 and PaSb 2 . Protactinium exhibits a dual character. In its monocarbide, which is a weakly diamagnet, it behaves as a transition element while in the temperature independent paramagnets PaAs 2 and PaSb 2 , it behaves like a 'f' element. This 'f' element character increases with increasing metal-metal distances. Furthermore the radial expansion of the protactinium 5f orbital seems to be more important than the Uranium one, and consequently the corresponding protactinium 5f electrons are less localized. In addition, some protactinium chalcogenides (βPaS 2 , γPaSe 2 and PaOSe) have been identified [fr

  1. Correlating Atom Probe Crystallographic Measurements with Transmission Kikuchi Diffraction Data.

    Science.gov (United States)

    Breen, Andrew J; Babinsky, Katharina; Day, Alec C; Eder, K; Oakman, Connor J; Trimby, Patrick W; Primig, Sophie; Cairney, Julie M; Ringer, Simon P

    2017-04-01

    Correlative microscopy approaches offer synergistic solutions to many research problems. One such combination, that has been studied in limited detail, is the use of atom probe tomography (APT) and transmission Kikuchi diffraction (TKD) on the same tip specimen. By combining these two powerful microscopy techniques, the microstructure of important engineering alloys can be studied in greater detail. For the first time, the accuracy of crystallographic measurements made using APT will be independently verified using TKD. Experimental data from two atom probe tips, one a nanocrystalline Al-0.5Ag alloy specimen collected on a straight flight-path atom probe and the other a high purity Mo specimen collected on a reflectron-fitted instrument, will be compared. We find that the average minimum misorientation angle, calculated from calibrated atom probe reconstructions with two different pole combinations, deviate 0.7° and 1.4°, respectively, from the TKD results. The type of atom probe and experimental conditions appear to have some impact on this accuracy and the reconstruction and measurement procedures are likely to contribute further to degradation in angular resolution. The challenges and implications of this correlative approach will also be discussed.

  2. Brillouin-zone database on the Bilbao Crystallographic Server.

    Science.gov (United States)

    Aroyo, Mois I; Orobengoa, Danel; de la Flor, Gemma; Tasci, Emre S; Perez-Mato, J Manuel; Wondratschek, Hans

    2014-03-01

    The Brillouin-zone database of the Bilbao Crystallographic Server (http://www.cryst.ehu.es) offers k-vector tables and figures which form the background of a classification of the irreducible representations of all 230 space groups. The symmetry properties of the wavevectors are described by the so-called reciprocal-space groups and this classification scheme is compared with the classification of Cracknell et al. [Kronecker Product Tables, Vol. 1, General Introduction and Tables of Irreducible Representations of Space Groups (1979). New York: IFI/Plenum]. The compilation provides a solution to the problems of uniqueness and completeness of space-group representations by specifying the independent parameter ranges of general and special k vectors. Guides to the k-vector tables and figures explain the content and arrangement of the data. Recent improvements and modifications of the Brillouin-zone database, including new tables and figures for the trigonal, hexagonal and monoclinic space groups, are discussed in detail and illustrated by several examples.

  3. Global crystallographic textures obtained by neutron and synchrotron radiation

    International Nuclear Information System (INIS)

    Brokmeier, Heinz-Guenter

    2006-01-01

    Global crystallographic textures belong to the main characteristic parameters of engineering materials. The global crystallographic texture is always the average texture of a well-defined sample volume which is representative to solve practical engineering problems. Thus a beam having a high penetration power is needed available as neutron or high energetic X-ray radiation. Texture type and texture sharpness are of great importance for materials properties such as the deep drawing behaviour, one of the basic techniques in many industries. Advantages and disadvantages of both radiations make them complementary for measuring crystallographic textures in a wide range of materials

  4. Crystallographic orientations in one-directional gray cast solidification

    International Nuclear Information System (INIS)

    Roviglione, A.; Hermida, J.D.

    1991-01-01

    The aim of this work is to determine the crystallographic orientations of austenite and the A laminar graphite and the compact, in one-directionally grown samples to decide upon the validity of the mentioned theory. (Author) [es

  5. A Journey into Reciprocal Space; A crystallographer's perspective

    Science.gov (United States)

    Glazer, A. M.

    2017-10-01

    This book introduces undergraduate and graduate students to a crystallographer's view of real and reciprocal space, a concept that has been of particular use by crystallographers to understand the patterns of spots when x-rays are diffracted by crystals. It then proceeds to develop the concept in a form suitable for physics applications; such as how solid-state physicists use reciprocal space to explain various solid-state properties such as thermal and electrical phenomena.

  6. Crystallographic cut that maximizes of the birefringence in photorefractive crystals

    OpenAIRE

    Rueda-Parada, Jorge Enrique

    2017-01-01

    The electro-optical birefringence effect depends on the crystal type, cut crystal, applied electric field and the incidence direction of light on the principal crystal faces. It is presented a study of maximizing the birefringence in photorefractive crystals of cubic crystallographic symmetry, in terms of these three parameters. General analytical expressions for the birefringence were obtained, from which birefringence can be established for any type of cut. A new crystallographic cut was en...

  7. Crystallographic Topology 2: Overview and Work in Progress

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, C.K.

    1999-08-01

    This overview describes an application of contemporary geometric topology and stochastic process concepts to structural crystallography. In this application, crystallographic groups become orbifolds, crystal structures become Morse functions on orbifolds, and vibrating atoms in a crystal become vector valued Gaussian measures with the Radon-Nikodym property. Intended crystallographic benefits include new methods for visualization of space groups and crystal structures, analysis of the thermal motion patterns seen in ORTEP drawings, and a classification scheme for crystal structures based on their Heegaard splitting properties.

  8. X-Ray powder diffractometry, crystallographic phase analysis and ...

    African Journals Online (AJOL)

    Computerized X-Ray diffraction system has been used to determine the composition and lattice parameters of raw and activated kaolinite. The universal diffractometry URD 63 was interfaced with computer via an APX 63 software package for rapid capturing of data on reflected intensity and other crystallographic ...

  9. Crystallographic Mapping of Guided Nanowires by Second Harmonic Generation Polarimetry.

    Science.gov (United States)

    Neeman, Lior; Ben-Zvi, Regev; Rechav, Katya; Popovitz-Biro, Ronit; Oron, Dan; Joselevich, Ernesto

    2017-02-08

    The growth of horizontal nanowires (NWs) guided by epitaxial and graphoepitaxial relations with the substrate is becoming increasingly attractive owing to the possibility of controlling their position, direction, and crystallographic orientation. In guided NWs, as opposed to the extensively characterized vertically grown NWs, there is an increasing need for understanding the relation between structure and properties, specifically the role of the epitaxial relation with the substrate. Furthermore, the uniformity of crystallographic orientation along guided NWs and over the substrate has yet to be checked. Here we perform highly sensitive second harmonic generation (SHG) polarimetry of polar and nonpolar guided ZnO NWs grown on R-plane and M-plane sapphire. We optically map large areas on the substrate in a nondestructive way and find that the crystallographic orientations of the guided NWs are highly selective and specific for each growth direction with respect to the substrate lattice. In addition, we perform SHG polarimetry along individual NWs and find that the crystallographic orientation is preserved along the NW in both polar and nonpolar NWs. While polar NWs show highly uniform SHG along their axis, nonpolar NWs show a significant change in the local nonlinear susceptibility along a few micrometers, reflected in a reduction of 40% in the ratio of the SHG along different crystal axes. We suggest that these differences may be related to strain accumulation along the nonpolar wires. We find SHG polarimetry to be a powerful tool to study both selectivity and uniformity of crystallographic orientations of guided NWs with different epitaxial relations.

  10. Recovery of crystallographic texture in remineralized dental enamel.

    Science.gov (United States)

    Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon

    2014-01-01

    Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain

  11. Recovery of crystallographic texture in remineralized dental enamel.

    Directory of Open Access Journals (Sweden)

    Samera Siddiqui

    Full Text Available Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture and position of the (002 Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected

  12. Are Independent Probes Truly Independent?

    Science.gov (United States)

    Camp, Gino; Pecher, Diane; Schmidt, Henk G.; Zeelenberg, Rene

    2009-01-01

    The independent cue technique has been developed to test traditional interference theories against inhibition theories of forgetting. In the present study, the authors tested the critical criterion for the independence of independent cues: Studied cues not presented during test (and unrelated to test cues) should not contribute to the retrieval…

  13. Applied and implied semantics in crystallographic publishing

    Directory of Open Access Journals (Sweden)

    McMahon Brian

    2012-08-01

    Full Text Available Abstract Background Crystallography is a data-rich, software-intensive scientific discipline with a community that has undertaken direct responsibility for publishing its own scientific journals. That community has worked actively to develop information exchange standards allowing readers of structure reports to access directly, and interact with, the scientific content of the articles. Results Structure reports submitted to some journals of the International Union of Crystallography (IUCr can be automatically validated and published through an efficient and cost-effective workflow. Readers can view and interact with the structures in three-dimensional visualization applications, and can access the experimental data should they wish to perform their own independent structure solution and refinement. The journals also layer on top of this facility a number of automated annotations and interpretations to add further scientific value. Conclusions The benefits of semantically rich information exchange standards have revolutionised the scholarly publishing process for crystallography, and establish a model relevant to many other physical science disciplines.

  14. A monoclinic polymorph of (1E,5E)-1,5-bis-(2-hy-droxy-benzyl-idene)thio-carbono-hydrazide.

    Science.gov (United States)

    Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard

    2011-08-01

    The title compound, C(15)H(14)N(4)O(2)S, is a derivative of thio-ureadihydrazide. In contrast to the previously reported polymorph (ortho-rhom-bic, space group Pbca, Z = 8), the current study revealed monoclinic symmetry (space group P2(1)/n, Z = 4). The mol-ecule shows non-crystallographic C(2) as well as approximate C(s) symmetry. Intra-molecular bifurcated O-H⋯(N,S) hydrogen bonds, are present. In the crystal, inter-molecular N-H⋯S hydrogen bonds and C-H⋯π contacts connect the mol-ecules into undulating chains along the b axis. The shortest centroid-centroid distance between two aromatic systems is 4.5285 (12) Å.

  15. Crystallographically-based analysis of the NMR spectra of maghemite

    International Nuclear Information System (INIS)

    Spiers, K.M.; Cashion, J.D.

    2012-01-01

    All possible iron environments with respect to nearest neighbour vacancies in vacancy-ordered and vacancy-disordered maghemite have been evaluated and used as the foundation for a crystallographically-based analysis of the published NMR spectra of maghemite. The spectral components have been assigned to particular configurations and excellent agreement obtained in comparing predicted spectra with published spectra taken in applied magnetic fields. The broadness of the published NMR lines has been explained by calculations of the magnetic dipole fields at the various iron sites and consideration of the supertransferred hyperfine fields. - Highlights: ► Analysis of 57 Fe NMR of maghemite based on vacancy ordering and nearest neighbour vacancies. ► Assignment of NMR spectral components based on crystallographic analysis of unique iron sites. ► Strong agreement between predicted spectra and published spectra taken in applied magnetic fields. ► Maghemite NMR spectral broadening due to various iron sites and supertransferred hyperfine field.

  16. A crystallographic perspective on sharing data and knowledge

    Science.gov (United States)

    Bruno, Ian J.; Groom, Colin R.

    2014-10-01

    The crystallographic community is in many ways an exemplar of the benefits and practices of sharing data. Since the inception of the technique, virtually every published crystal structure has been made available to others. This has been achieved through the establishment of several specialist data centres, including the Cambridge Crystallographic Data Centre, which produces the Cambridge Structural Database. Containing curated structures of small organic molecules, some containing a metal, the database has been produced for almost 50 years. This has required the development of complex informatics tools and an environment allowing expert human curation. As importantly, a financial model has evolved which has, to date, ensured the sustainability of the resource. However, the opportunities afforded by technological changes and changing attitudes to sharing data make it an opportune moment to review current practices.

  17. An alternative to the crystallographic reconstruction of austenite in steels

    International Nuclear Information System (INIS)

    Bernier, Nicolas; Bracke, Lieven; Malet, Loïc; Godet, Stéphane

    2014-01-01

    An alternative crystallographic austenite reconstruction programme written in Matlab is developed by combining the best features of the existing models: the orientation relationship refinement, the local pixel-by-pixel analysis and the nuclei identification and spreading strategy. This programme can be directly applied to experimental electron backscatter diffraction mappings. Its applicability is demonstrated on both quenching and partitioning and as-quenched lath-martensite steels. - Highlights: • An alternative crystallographic austenite reconstruction program is developed. • The method combines a local analysis and a nuclei identification/spreading strategy. • The validity of the calculated orientation relationship is verified on a Q and P steel. • The accuracy of the reconstructed microtexture is investigated on a martensite steel

  18. Automated identification of crystallographic ligands using sparse-density representations

    International Nuclear Information System (INIS)

    Carolan, C. G.; Lamzin, V. S.

    2014-01-01

    A novel procedure for identifying ligands in macromolecular crystallographic electron-density maps is introduced. Density clusters in such maps can be rapidly attributed to one of 82 different ligands in an automated manner. A novel procedure for the automatic identification of ligands in macromolecular crystallographic electron-density maps is introduced. It is based on the sparse parameterization of density clusters and the matching of the pseudo-atomic grids thus created to conformationally variant ligands using mathematical descriptors of molecular shape, size and topology. In large-scale tests on experimental data derived from the Protein Data Bank, the procedure could quickly identify the deposited ligand within the top-ranked compounds from a database of candidates. This indicates the suitability of the method for the identification of binding entities in fragment-based drug screening and in model completion in macromolecular structure determination

  19. Crystallographic changes in lead zirconate titanate due to neutron irradiation

    Directory of Open Access Journals (Sweden)

    Alexandra Henriques

    2014-11-01

    Full Text Available Piezoelectric and ferroelectric materials are useful as the active element in non-destructive monitoring devices for high-radiation areas. Here, crystallographic structural refinement (i.e., the Rietveld method is used to quantify the type and extent of structural changes in PbZr0.5Ti0.5O3 after exposure to a 1 MeV equivalent neutron fluence of 1.7 × 1015 neutrons/cm2. The results show a measurable decrease in the occupancy of Pb and O due to irradiation, with O vacancies in the tetragonal phase being created preferentially on one of the two O sites. The results demonstrate a method by which the effects of radiation on crystallographic structure may be investigated.

  20. Crystallographic data processing for free-electron laser sources

    International Nuclear Information System (INIS)

    White, Thomas A.; Barty, Anton; Stellato, Francesco; Holton, James M.; Kirian, Richard A.; Zatsepin, Nadia A.; Chapman, Henry N.

    2013-01-01

    A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam

  1. Crystallographic data processing for free-electron laser sources

    Energy Technology Data Exchange (ETDEWEB)

    White, Thomas A., E-mail: taw@physics.org; Barty, Anton; Stellato, Francesco [DESY, Notkestrasse 85, 22607 Hamburg (Germany); Holton, James M. [University of California, San Francisco, CA 94158 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Kirian, Richard A. [DESY, Notkestrasse 85, 22607 Hamburg (Germany); Arizona State University, Tempe, AZ 85287 (United States); Zatsepin, Nadia A. [Arizona State University, Tempe, AZ 85287 (United States); Chapman, Henry N. [DESY, Notkestrasse 85, 22607 Hamburg (Germany); University of Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany)

    2013-07-01

    A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.

  2. Some non-linear physics in crystallographic structures

    International Nuclear Information System (INIS)

    Aubry, S.

    1977-10-01

    A summary of studies on simple but strongly nonlinear crystallographic models that make use of some methods in stochasticity is presented. Two one-dimensional models are described; one has been studied to understand some aspects of the nonlinear dynamics in crystals when close to the transition temperature, the other is for commensurability and incommensurability problems. Periodic orbits and the dynamics of a one-dimensional coupled double-well chain are considered, along with lattice locking and stochasticity

  3. The crystallographic space groups and Heterotic string theory

    International Nuclear Information System (INIS)

    El Naschie, M.S.

    2009-01-01

    While the 17 planar crystallographic groups were shown to correspond to 17 two and three Stein spaces with a total dimension equal to DimE12=5α-bar o ≅685, the present work reveals that the corresponding 219 three dimensional groups leads to a total dimensionality equal to N o ≅8872 which happens to be the exact total number of massless states of the transfinite version of Heterotic super string spectrum.

  4. Towards automated crystallographic structure refinement with phenix.refine

    OpenAIRE

    Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Echols, Nathaniel; Headd, Jeffrey J.; Moriarty, Nigel W.; Mustyakimov, Marat; Terwilliger, Thomas C.; Urzhumtsev, Alexandre; Zwart, Peter H.; Adams, Paul D.

    2012-01-01

    phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An i...

  5. Crystallographically uniform arrays of ordered (In)GaN nanocolumns

    Energy Technology Data Exchange (ETDEWEB)

    Gačević, Ž., E-mail: gacevic@isom.upm.es; Bengoechea-Encabo, A.; Albert, S.; Calleja, E. [ETSIT-ISOM, Universidad Politécnica de Madrid, Avda. Complutense s/n, 28040 Madrid (Spain); Torres-Pardo, A.; González-Calbet, J. M. [Dept. Química Inorgánica, Universidad Complutense, 28040 Madrid (Spain); CEI Campus Moncloa, UCM-UPM, Madrid (Spain)

    2015-01-21

    In this work, through a comparative study of self-assembled (SA) and selective area grown (SAG) (In)GaN nanocolumn (NC) ensembles, we first give a detailed insight into improved crystallographic uniformity (homogeneity of crystallographic tilts and twists) of the latter ones. The study, performed making use of: reflective high energy electron diffraction, X-ray diffraction and scanning electron microscopy, reveals that unlike their SA counterparts, the ensembles of SAG NCs show single epitaxial relationship to both sapphire(0001) and Si(111) underlying substrates. In the second part of the article, making use of X-ray diffraction, we directly show that the selective area growth leads to improved compositional uniformity of InGaN NC ensembles. This further leads to improved spectral purity of their luminescence, as confirmed by comparative macro-photoluminescence measurements performed on SA and SAG InGaN NC ensembles. An improved crystallographic uniformity of NC ensembles facilitates their integration into optoelectronic devices, whereas their improved compositional uniformity allows for their employment in single-color optoelectronic applications.

  6. Crystallographic features of lath martensite in low-carbon steel

    International Nuclear Information System (INIS)

    Kitahara, Hiromoto; Ueji, Rintaro; Tsuji, Nobuhiro; Minamino, Yoritoshi

    2006-01-01

    Electron backscattering diffraction with field-emission scanning electron microscopy was used to analyze crystallographically the lath martensite structure in a 0.20% carbon steel. The crystallographic features of the lath martensite structure, of the order of the prior austenite grain size or larger, were clarified. Although the orientations of the martensite crystals were scattered around the ideal variant orientations, the martensite in this steel maintained the Kurdjumov-Sachs (K-S) orientation relationship. The procedures of the crystallographic analysis of the martensite (ferrite) phase with the K-S orientation relationship were explained in detail. Variant analysis showed that all 24 possible variants did not necessarily appear within a single prior austenite grain and that all six variants did not necessarily appear within each packet. Specific combinations of two variants appeared within local regions (sub-blocks), indicating a strict rule for variant selection. Prior austenite grain boundaries and most of the packet boundaries were clearly recognized. However, it was difficult to determine the block boundaries within the sub-blocks

  7. Crystallographic deterioration of MOVPE InN during the growth

    International Nuclear Information System (INIS)

    Sugita, K.; Nagai, Y.; Houchin, Y.; Hashimoto, A.; Yamamoto, A.

    2007-01-01

    This paper reports the crystallographic degradation of MOVPE InN during the growth. Using FWHMs of X-ray rocking curve, tilt ((0002)) and twist ((10-10)) angle distributions are evaluated and effects of the major growth parameters, such as growth temperature, growth time and with/without GaN buffer in the degradation, are revealed. With increasing either thickness of grown InN or growth temperature up to 600 C, the tilt angle distribution is markedly increased, indicating the crystallographic degradation of grown films. The use of a GaN buffer reduces such degradation. Since the twist angle distribution is scarcely changed by such growth parameters, the destruction of InN crystals during growth and annealing is concluded to be anisotropic. The trends of the crystallographic degradation revealed here are in good agreement with those for the electrical and optical degradation previously reported. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. The use of Fourier reverse transforms in crystallographic phase refinement

    Energy Technology Data Exchange (ETDEWEB)

    Ringrose, Sharon [Iowa State Univ., Ames, IA (United States)

    1997-10-08

    Often a crystallographer obtains an electron density map which shows only part of the structure. In such cases, the phasing of the trial model is poor enough that the electron density map may show peaks in some of the atomic positions, but other atomic positions are not visible. There may also be extraneous peaks present which are not due to atomic positions. A method for determination of crystal structures that have resisted solution through normal crystallographic methods has been developed. PHASER is a series of FORTRAN programs which aids in the structure solution of poorly phased electron density maps by refining the crystallographic phases. It facilitates the refinement of such poorly phased electron density maps for difficult structures which might otherwise not be solvable. The trial model, which serves as the starting point for the phase refinement, may be acquired by several routes such as direct methods or Patterson methods. Modifications are made to the reverse transform process based on several assumptions. First, the starting electron density map is modified based on the fact that physically the electron density map must be non-negative at all points. In practice a small positive cutoff is used. A reverse Fourier transform is computed based on the modified electron density map. Secondly, the authors assume that a better electron density map will result by using the observed magnitudes of the structure factors combined with the phases calculated in the reverse transform. After convergence has been reached, more atomic positions and less extraneous peaks are observed in the refined electron density map. The starting model need not be very large to achieve success with PHASER; successful phase refinement has been achieved with a starting model that consists of only 5% of the total scattering power of the full molecule. The second part of the thesis discusses three crystal structure determinations.

  9. The Almost Periodic Rigidity of Crystallographic Bar-Joint Frameworks

    Directory of Open Access Journals (Sweden)

    Ghada Badri

    2014-04-01

    Full Text Available A crystallographic bar-joint framework, C in Rd, is shown to be almost periodically infinitesimally rigid if and only if it is strictly periodically infinitesimally rigid and the rigid unit mode (RUM spectrum, Ω (C, is a singleton. Moreover, the almost periodic infinitesimal flexes of C are characterised in terms of a matrix-valued function, ΦC(z, on the d-torus, Td, determined by a full rank translation symmetry group and an associated motif of joints and bars.

  10. Hydrophilic Pt nanoflowers: synthesis, crystallographic analysis and catalytic performance.

    Science.gov (United States)

    Mourdikoudis, Stefanos; Altantzis, Thomas; Liz-Marzán, Luis M; Bals, Sara; Pastoriza-Santos, Isabel; Pérez-Juste, Jorge

    2016-05-21

    Water-soluble Pt nanoflowers (NFs) were prepared by diethylene glycol-mediated reduction of Pt acetylacetonate (Pt(acac) 2 ) in the presence of polyethylenimine. Advanced electron microscopy analysis showed that the NFs consist of multiple branches with a truncated cubic morphology and different crystallographic orientations. We demonstrate that the nature of the solvent strongly influences the resulting morphology. The catalytic performance of the Pt NFs in 4-nitrophenol reduction was found to be superior to that of other nanoparticle-based catalysts. Additionally, the Pt NFs display good catalytic reusability with no loss of activity after five consecutive cycles.

  11. Independent preferences

    DEFF Research Database (Denmark)

    Vind, Karl

    1991-01-01

    A simple mathematical result characterizing a subset of a product set is proved and used to obtain additive representations of preferences. The additivity consequences of independence assumptions are obtained for preferences which are not total or transitive. This means that most of the economic ...... theory based on additive preferences - expected utility, discounted utility - has been generalized to preferences which are not total or transitive. Other economic applications of the theorem are given...

  12. Nitrate as a probe of cytochrome c surface: crystallographic identification of crucial "hot spots" for protein-protein recognition.

    Science.gov (United States)

    De March, Matteo; Demitri, Nicola; De Zorzi, Rita; Casini, Angela; Gabbiani, Chiara; Guerri, Annalisa; Messori, Luigi; Geremia, Silvano

    2014-06-01

    The electrostatic surface of cytochrome c and its changes with the iron oxidation state are involved in the docking and undocking processes of this protein to its biological partners in the mitochondrial respiratory pathway. To investigate the subtle mechanisms of formation of productive macromolecular complexes and of their breakage following the electron transfer process, the X-ray structures of horse heart ferri-cytochrome c (trigonal form) and ferro-cytochrome c (monoclinic form) were obtained using nitrate ions both as a crystallizing agent and an anionic probe for mapping the electrostatic surface changes. Both crystal forms contain three protein molecules in the asymmetric unit. In addition, a total of 21.5 and 18 crystallographically independent nitrate ions were identified for the trigonal and monoclinic forms, respectively. By matching all the six crystallographically independent protein molecules, 26 different anion-protein interaction sites were identified on the surfaces of cytochrome c, 10 of which were found in both forms, 8 present only in the oxidized and 8 only in the reduced form. The structural analysis of the electron transfer complexes, based on this new information, suggests a specific exit strategy for cytochrome c after formation of productive protein-protein complexes: a directional sliding mechanism for the electron shuttle on the surface of the redox partner is proposed to take place after the electron transfer process has occurred. Copyright © 2014 Elsevier Inc. All rights reserved.

  13. Towards automated crystallographic structure refinement with phenix.refine

    Energy Technology Data Exchange (ETDEWEB)

    Afonine, Pavel V., E-mail: pafonine@lbl.gov; Grosse-Kunstleve, Ralf W.; Echols, Nathaniel; Headd, Jeffrey J.; Moriarty, Nigel W. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); Mustyakimov, Marat; Terwilliger, Thomas C. [Los Alamos National Laboratory, M888, Los Alamos, NM 87545 (United States); Urzhumtsev, Alexandre [CNRS–INSERM–UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France); Université Henri Poincaré, Nancy 1, BP 239, 54506 Vandoeuvre-lès-Nancy (France); Zwart, Peter H. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); Adams, Paul D. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); University of California Berkeley, Berkeley, CA 94720 (United States)

    2012-04-01

    phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods. phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An intuitive graphical user interface is available to guide novice users and to assist advanced users in managing refinement projects. X-ray or neutron diffraction data can be used separately or jointly in refinement. phenix.refine is tightly integrated into the PHENIX suite, where it serves as a critical component in automated model building, final structure refinement, structure validation and deposition to the wwPDB. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods.

  14. Crystallographic investigation of grain selection during initial solidification

    International Nuclear Information System (INIS)

    Esaka, H; Shinozuka, K; Kataoka, Y

    2016-01-01

    Normally, macroscopic solidified structure consists of chill, columnar and equiaxed zones. In a chill zone, many fine grains nucleate on the mold surface and grow their own preferred growth direction. Only a few of them continue to grow because of grain selection. In order to understand the grain selection process, crystallographic investigation has been carried out in the zone of initial solidification in this study. 10 g of Al-6 wt%Si alloy was melted at 850 °C and poured on the thick copper plate. Longitudinal cross section of the solidified shell was observed by a SEM and analyzed by EBSD. The result of EBSD mapping reveals that crystallographic orientation was random in the range of initial solidification. Further, some grains are elongated along their <100> direction. Columnar grains, whose growth directions are almost parallel to the heat flow direction, develop via grain selection. Here, a dendrite whose growth direction is close to the heat flow direction overgrows the other dendrite whose growth direction is far from the heat flow direction. However, sometimes we observed that dendrite, whose zenith angle is large, overgrew the other dendrite. It can be deduced that the time of nucleation on the mold surface is not constant. (paper)

  15. Independent Directors

    DEFF Research Database (Denmark)

    Ringe, Wolf-Georg

    2013-01-01

    This paper re-evaluates the corporate governance concept of ‘board independence’ against the disappointing experiences during the 2007-08 financial crisis. Independent or outside directors had long been seen as an essential tool to improve the monitoring role of the board. Yet the crisis revealed...... that they did not prevent firms' excessive risk taking; further, these directors sometimes showed serious deficits in understanding the business they were supposed to control, and remained passive in addressing structural problems. A closer look reveals that under the surface of seemingly unanimous consensus...

  16. Crystallographic disorder and magnetism in UPd2-xSn

    International Nuclear Information System (INIS)

    Suellow, S.; Mattheus, C.C.; Becker, B.; Snel, C.E.; Nieuwenhuys, G.J.; Mydosh, J.A.; Schenck, A.

    1997-01-01

    The intermetallic compound UPd 2 Sn has been shown in previous investigations to crystallize in an orthorhombic structure (space group Pnma). No indications for magnetic or superconducting transitions were found. However, if the Pd content is reduced, then, similar to UNi 2 Sn, a structural transition occurs. We prepared UPd 1.85 Sn and found it to crystallize as a Heusler compound in the MnCu 2 Al-structure (space group Fm anti 3m). Now the system undergoes a transition into a disordered magnetic state at T mag ≅ 28 K. Here, we present our measurements of the specific heat, susceptibility and muon relaxation of UPd 1.85 Sn, and discuss the nature of the magnetic state in relation to the crystallographic structure. (orig.)

  17. Ocean acidification reduces the crystallographic control in juvenile mussel shells.

    Science.gov (United States)

    Fitzer, Susan C; Cusack, Maggie; Phoenix, Vernon R; Kamenos, Nicholas A

    2014-10-01

    Global climate change threatens the oceans as anthropogenic carbon dioxide causes ocean acidification and reduced carbonate saturation. Future projections indicate under saturation of aragonite, and potentially calcite, in the oceans by 2100. Calcifying organisms are those most at risk from such ocean acidification, as carbonate is vital in the biomineralisation of their calcium carbonate protective shells. This study highlights the importance of multi-generational studies to investigate how marine organisms can potentially adapt to future projected global climate change. Mytilus edulis is an economically important marine calcifier vulnerable to decreasing carbonate saturation as their shells comprise two calcium carbonate polymorphs: aragonite and calcite. M. edulis specimens were cultured under current and projected pCO2 (380, 550, 750 and 1000μatm), following 6months of experimental culture, adults produced second generation juvenile mussels. Juvenile mussel shells were examined for structural and crystallographic orientation of aragonite and calcite. At 1000μatm pCO2, juvenile mussels spawned and grown under this high pCO2 do not produce aragonite which is more vulnerable to carbonate under-saturation than calcite. Calcite and aragonite were produced at 380, 550 and 750μatm pCO2. Electron back scatter diffraction analyses reveal less constraint in crystallographic orientation with increased pCO2. Shell formation is maintained, although the nacre crystals appear corroded and crystals are not so closely layered together. The differences in ultrastructure and crystallography in shells formed by juveniles spawned from adults in high pCO2 conditions may prove instrumental in their ability to survive ocean acidification. Copyright © 2014 Elsevier Inc. All rights reserved.

  18. Fundamental piezo-Hall coefficients of single crystal p-type 3C-SiC for arbitrary crystallographic orientation

    Science.gov (United States)

    Qamar, Afzaal; Dao, Dzung Viet; Phan, Hoang-Phuong; Dinh, Toan; Dimitrijev, Sima

    2016-08-01

    Piezo-Hall effect in a single crystal p-type 3C-SiC, grown by LPCVD process, has been characterized for various crystallographic orientations. The quantified values of the piezo-Hall effect in heavily doped p-type 3C-SiC(100) and 3C-SiC(111) for different crystallographic orientations were used to obtain the fundamental piezo-Hall coefficients, P 12 = ( 5.3 ± 0.4 ) × 10 - 11 Pa - 1 , P 11 = ( - 2.6 ± 0.6 ) × 10 - 11 Pa - 1 , and P 44 = ( 11.42 ± 0.6 ) × 10 - 11 Pa - 1 . Unlike the piezoresistive effect, the piezo-Hall effect for (100) and (111) planes is found to be independent of the angle of rotation of the device within the crystal plane. The values of fundamental piezo-Hall coefficients obtained in this study can be used to predict the piezo-Hall coefficients in any crystal orientation which is very important for designing of 3C-SiC Hall sensors to minimize the piezo-Hall effect for stable magnetic field sensitivity.

  19. Purification, crystallization and preliminary X-ray crystallographic analysis of diaminopimelate epimerase from Acinetobacter baumannii

    International Nuclear Information System (INIS)

    Park, Jeong Soon; Lee, Woo Cheol; Song, Jung Hyun; Kim, Seung Il; Lee, Je Chul; Cheong, Chaejoon; Kim, Hye-Yeon

    2012-01-01

    The crystallization and preliminary X-ray crystallographic analysis of diaminopimelate epimerase from A. baumannii are reported. The meso isomer of diaminopimelate (meso-DAP) is a biosynthetic precursor of l-lysine in bacteria and plants, and is a key component of the peptidoglycan layer in the cell walls of Gram-negative and some Gram-positive bacteria. Diaminopimelate epimerase (DapF) is a pyridoxal-5′-phosphate-independent racemase which catalyses the interconversion of (6S,2S)-2,6-diaminopimelic acid (ll-DAP) and meso-DAP. In this study, DapF from Acinetobacter baumannii was overexpressed in Escherichia coli strain SoluBL21, purified and crystallized using a vapour-diffusion method. A native crystal diffracted to a resolution of 1.9 Å and belonged to space group P3 1 or P3 2 , with unit-cell parameters a = b = 74.91, c = 113.35 Å, α = β = 90, γ = 120°. There were two molecules in the asymmetric unit

  20. Preliminary crystallographic analysis of a possible transcription factor encoded by the mimivirus L544 gene

    International Nuclear Information System (INIS)

    Ciaccafava, Alexandre; Lartigue, Audrey; Mansuelle, Pascal; Jeudy, Sandra; Abergel, Chantal

    2011-01-01

    The mimivirus L544 gene product was expressed in E. coli and crystallized; preliminary phasing of a MAD data set was performed using the selenium signal present in a crystal of recombinant selenomethionine-substituted protein. Mimivirus is the prototype of a new family (the Mimiviridae) of nucleocytoplasmic large DNA viruses (NCLDVs), which already include the Poxviridae, Iridoviridae, Phycodnaviridae and Asfarviridae. Mimivirus specifically replicates in cells from the genus Acanthamoeba. Proteomic analysis of purified mimivirus particles revealed the presence of many subunits of the DNA-directed RNA polymerase II complex. A fully functional pre-transcriptional complex appears to be loaded in the virions, allowing mimivirus to initiate transcription within the host cytoplasm immediately upon infection independently of the host nuclear apparatus. To fully understand this process, a systematic study of mimivirus proteins that are predicted (by bioinformatics) or suspected (by proteomic analysis) to be involved in transcription was initiated by cloning and expressing them in Escherichia coli in order to determine their three-dimensional structures. Here, preliminary crystallographic analysis of the recombinant L544 protein is reported. The crystals belonged to the orthorhombic space group C222 1 with one monomer per asymmetric unit. A MAD data set was used for preliminary phasing using the selenium signal present in a selenomethionine-substituted protein crystal

  1. Preliminary crystallographic characterization of an RNA helicase from Kunjin virus

    International Nuclear Information System (INIS)

    Mastrangelo, Eloise; Bollati, Michela; Milani, Mario; Brisbarre, Nadège; Lamballerie, Xavier de; Coutard, Bruno; Canard, Bruno; Khromykh, Alexander; Bolognesi, Martino

    2006-01-01

    The C-terminal 440 amino acids of the NS3 protein from Kunjin virus (Flaviviridae) code for a helicase. The protein has been overexpressed and crystallized. Characterization of the isolated monoclinic crystal form and diffraction data (at 3.0 Å resolution) are presented, together with a preliminary molecular-replacement solution. Kunjin virus is a member of the Flavivirus genus and is an Australian variant of West Nile virus. The C-terminal domain of the Kunjin virus NS3 protein displays helicase activity. The protein is thought to separate daughter and template RNA strands, assisting the initiation of replication by unwinding RNA secondary structure in the 3′ nontranslated region. Expression, purification and preliminary crystallographic characterization of the NS3 helicase domain are reported. It is shown that Kunjin virus helicase may adopt a dimeric assembly in absence of nucleic acids, oligomerization being a means to provide the helicases with multiple nucleic acid-binding capability, facilitating translocation along the RNA strands. Kunjin virus NS3 helicase domain is an attractive model for studying the molecular mechanisms of flavivirus replication, while simultaneously providing a new basis for the rational development of anti-flaviviral compounds

  2. Phormidium phycoerythrin forms hexamers in crystals: a crystallographic study

    Science.gov (United States)

    Sonani, Ravi Raghav; Sharma, Mahima; Gupta, Gagan Deep; Kumar, Vinay; Madamwar, Datta

    2015-01-01

    The crystallographic analysis of a marine cyanobacterium (Phormidium sp. A09DM) phycoerythrin (PE) that shows distinct sequence features compared with known PE structures from cyanobacteria and red algae is reported. Phormidium PE was crystallized using the sitting-drop vapour-diffusion method with ammonium sulfate as a precipitant. Diffraction data were collected on the protein crystallography beamline at the Indus-2 synchrotron. The crystals diffracted to about 2.1 Å resolution at 100 K. The crystals, with an apparent hexagonal morphology, belonged to space group P1, with unit-cell parameters a = 108.3, b = 108.4 Å, c = 116.6 Å, α = 78.94, β = 82.50, γ = 60.34°. The molecular-replacement solution confirmed the presence of 12 αβ monomers in the P1 cell. The Phormidium PE elutes as an (αβ)3 trimer of αβ monomers from a molecular-sieve column and exists as [(αβ)3]2 hexamers in the crystal lattice. Unlike red algal PE proteins, the hexamers of Phormidium PE do not form higher-order structures in the crystals. The existence of only one characteristic visual absorption band at 564 nm suggests the presence of phycoerythrobilin chromophores, and the absence of any other types of bilins, in the Phormidium PE assembly. PMID:26249689

  3. Neutron crystallographic studies of amino acids and nucleic acids

    International Nuclear Information System (INIS)

    Kashiwagi, Tatsuki

    2014-01-01

    Neutron crystallographic studies of two representative umami materials were executed utilizing iBLX at MLF/J-PARC. The results of them will be summarized in this report. At first, structure analysis of the alpha form crystal of L-glutamic acid was performed in order to assess the usefulness of neutron crystallography at iBIX to our company's R and D. Neutron crystal structure of it was successfully determined at 0.6 A resolution. All hydrogen atoms were clearly observed. Next, the mixed crystal of disodium Inosine-5'-phosphate (IMP · 2Na) and disodium Guanosine-5'-phosphate (GMP · 2Na) was analyzed by neutron crystallography. Neutron crystal structure of the mixed crystal of IMP and GMP (IM/GMP rate = 1.7) was successfully determined at 0.8 A resolution. In the neutron crystal structure of the mixed crystal, the hydrogen atom bonded to the C2 atom of purine base in IMP and the nitrogen atom bonded to the C2 atom of purine base in GMP were clearly observed in the nuclear density map, structurally demonstrating that this crystal is the mixed crystal. (author)

  4. Nanocrystalline materials: recent advances in crystallographic characterization techniques

    Directory of Open Access Journals (Sweden)

    Emilie Ringe

    2014-11-01

    Full Text Available Most properties of nanocrystalline materials are shape-dependent, providing their exquisite tunability in optical, mechanical, electronic and catalytic properties. An example of the former is localized surface plasmon resonance (LSPR, the coherent oscillation of conduction electrons in metals that can be excited by the electric field of light; this resonance frequency is highly dependent on both the size and shape of a nanocrystal. An example of the latter is the marked difference in catalytic activity observed for different Pd nanoparticles. Such examples highlight the importance of particle shape in nanocrystalline materials and their practical applications. However, one may ask `how are nanoshapes created?', `how does the shape relate to the atomic packing and crystallography of the material?', `how can we control and characterize the external shape and crystal structure of such small nanocrystals?'. This feature article aims to give the reader an overview of important techniques, concepts and recent advances related to these questions. Nucleation, growth and how seed crystallography influences the final synthesis product are discussed, followed by shape prediction models based on seed crystallography and thermodynamic or kinetic parameters. The crystallographic implications of epitaxy and orientation in multilayered, core-shell nanoparticles are overviewed, and, finally, the development and implications of novel, spatially resolved analysis tools are discussed.

  5. CRYSTMET—The NRCC Metals Crystallographic Data File

    Science.gov (United States)

    Wood, Gordon H.; Rodgers, John R.; Gough, S. Roger; Villars, Pierre

    1996-01-01

    CRYSTMET is a computer-readable database of critically evaluated crystallographic data for metals (including alloys, intermetallics and minerals) accompanied by pertinent chemical, physical and bibliographic information. It currently contains about 60 000 entries and covers the literature exhaustively from 1913. Scientific editing of the abstracted entries, consisting of numerous automated and manual checks, is done to ensure consistency with related, previously published studies, to assign structure types where necessary and to help guarantee the accuracy of the data and related information. Analyses of the entries and their distribution across key journals as a function of time show interesting trends in the complexity of the compounds studied as well as in the elements they contain. Two applications of CRYSTMET are the identification of unknowns and the prediction of properties of materials. CRYSTMET is available either online or via license of a private copy from the Canadian Scientific Numeric Database Service (CAN/SND). The indexed online search and analysis system is easy and economical to use yet fast and powerful. Development of a new system is under way combining the capabilities of ORACLE with the flexibility of a modern interface based on the Netscape browsing tool. PMID:27805157

  6. Effect of pre-existing crystallographic preferred orientation on the rheology of Carrara marble

    NARCIS (Netherlands)

    de Raadt, W.S.; Burlini, L.; Kunze, K.; Spiers, C.J.

    2014-01-01

    Abstract Localized deformation during high temperature plastic flow is frequently attributed to mechanical weakening caused by grain size reduction and, in some cases, by the development of a crystallographic preferred orientation (CPO). This study aims to investigate experimentally the contribution

  7. Dependence of Crystallographic Orientation on Pitting Corrosion Behavior of Ni-Fe-Cr Alloy 028

    Science.gov (United States)

    Zhang, LiNa; Szpunar, Jerzy A.; Dong, JianXin; Ojo, Olanrewaju A.; Wang, Xu

    2018-03-01

    The influence of crystallographic orientation on the pitting corrosion behavior of Ni-Fe-Cr alloy 028 was studied using a combination of X-ray diffraction (XRD), electron backscatter diffraction (EBSD), potentiodynamic polarization technique, and atomic force microscopy (AFM). The results show that there is anisotropy of pitting corrosion that strongly depends on crystallographic orientation of the surface plane. The distribution of pit density in a standard stereographic triangle indicates that the crystallographic planes close to {100} are more prone to pitting corrosion compared to planes {110} and {111}. The surface energy calculation of (001) and (111) shows that the plane with a high atomic packing density has a low surface energy with concomitant strong resistance to pitting corrosion. A correlation function between crystallographic orientation and pitting corrosion susceptibility suggests a method that not only predicts the pitting resistance of known textured materials, but also could help to improve corrosion resistance by controlling material texture.

  8. The effect of crystallographic orientation on the active corrosion of pure magnesium

    International Nuclear Information System (INIS)

    Liu Ming; Qiu Dong; Zhao Mingchun; Song, Guangling; Atrens, Andrej

    2008-01-01

    An improved method was used to investigate the influence of crystallographic orientation on the corrosion of pure magnesium in 0.1 N HCl. The corrosion depth and orientation of surface features were mapped against crystallographic orientation (obtained by electron backscatter diffraction) for many off-principal magnesium crystals. The grains near (0 0 0 1) orientation are the most corrosion resistant. Most grains exhibited a striated structure of long and narrow hillocks with a unique direction

  9. Shape and crystallographic orientation of nanodiamonds for quantum sensing.

    Science.gov (United States)

    Ong, S Y; Chipaux, M; Nagl, A; Schirhagl, R

    2017-05-03

    Nanodiamonds with dimensions down to a few tens of nanometers containing nitrogen-vacancy (NV) color centers have revealed their potential as powerful and versatile quantum sensors with a unique combination of spatial resolution and sensitivity. The NV centers allow transducing physical properties, such as strain, temperature, and electric or magnetic field, to an optical transition that can be detected in the single photon range. For example, this makes it possible to sense a single electron spin or a few nuclear spins by detecting their magnetic resonance. The location and orientation of these defects with respect to the diamond surface play a crucial role in interpreting the data and predicting their sensitivities. Despite its relevance, the geometry of these nanodiamonds has never been thoroughly investigated. Without accurate data, spherical models have been applied to interpret or predict results in the past. With the use of High Resolution Transmission Electron Microscopy (HR-TEM), Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM), we investigated nanodiamonds with an average hydrodynamic diameter of 25 nm (the most common type for quantum sensing) and found a flake-like geometry, with 23.2 nm and 4.5 nm being the average lateral and vertical dimensions. We have also found evidence for a preferred crystallographic orientation of the main facet in the (110) direction. Furthermore, we discuss the consequences of this difference in geometry on diamond-based applications. Shape not only influences the creation efficiency of nitrogen-vacancy centers and their quantum coherence properties (and thus sensing performance), but also the optical properties of the nanodiamonds, their interaction with living cells, and their surface chemistry.

  10. Crystal structure of a new monoclinic polymorph of N-(4-methyl-phen-yl)-3-nitro-pyridin-2-amine.

    Science.gov (United States)

    Aznan, Aina Mardia Akhmad; Abdullah, Zanariah; Lee, Vannajan Sanghiran; Tiekink, Edward R T

    2014-08-01

    The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z' = 4) of the previously reported monoclinic (P21/c, with Z' = 2) form [Akhmad Aznan et al. (2010 ▶). Acta Cryst. E66, o2400]. Four independent mol-ecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intra-molecular amine-nitro N-H⋯O hydrogen bond. The differences between mol-ecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6-311 g+(d,p) basis set] has the same features except that the entire mol-ecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C-H⋯O, C-H⋯π, nitro-N-O⋯π and π-π inter-actions [inter-centroid distances = 3.649 (2)-3.916 (2) Å].

  11. Crystallographic contribution to the formation of the columnar grain structure in cobalt films

    International Nuclear Information System (INIS)

    Hara, K.; Itoh, K.; Okamoto, K.; Hashimoto, T.

    1996-01-01

    In order to clarify the crystallographic contribution to the formation of the columnar grain structure, the geometric and crystallographic alignments of columnar grains in cobalt films were investigated on the basis of magnetic and optical measurements. The films were deposited by sputtering at an incidence angle of 45 on glass substrates heated at 332 K. The film thickness ranged from 20 to 850 nm. Above 50 nm the columnar grains align in the direction parallel to the incidence plane and form a two-degree crystallographic orientation. The packing density of columnar grains decreases with increasing thickness when the thickness exceeds 50 nm. From these results we conclude that the crystal habit appearing on column tops induces the two-degree orientation through geometric selection and aligns the selected columnar grains in the parallel direction. (orig.)

  12. Algebraic K-theory of crystallographic groups the three-dimensional splitting case

    CERN Document Server

    Farley, Daniel Scott

    2014-01-01

    The Farrell-Jones isomorphism conjecture in algebraic K-theory offers a description of the algebraic K-theory of a group using a generalized homology theory. In cases where the conjecture is known to be a theorem, it gives a powerful method for computing the lower algebraic K-theory of a group. This book contains a computation of the lower algebraic K-theory of the split three-dimensional crystallographic groups, a geometrically important class of three-dimensional crystallographic group, representing a third of the total number. The book leads the reader through all aspects of the calculation. The first chapters describe the split crystallographic groups and their classifying spaces. Later chapters assemble the techniques that are needed to apply the isomorphism theorem. The result is a useful starting point for researchers who are interested in the computational side of the Farrell-Jones isomorphism conjecture, and a contribution to the growing literature in the field.

  13. Three sets of crystallographic sub-planar structures in quartz formed by tectonic deformation

    Science.gov (United States)

    Derez, Tine; Pennock, Gill; Drury, Martyn; Sintubin, Manuel

    2016-05-01

    In quartz, multiple sets of fine planar deformation microstructures that have specific crystallographic orientations parallel to planes with low Miller-Bravais indices are commonly considered as shock-induced planar deformation features (PDFs) diagnostic of shock metamorphism. Using polarized light microscopy, we demonstrate that up to three sets of tectonically induced sub-planar fine extinction bands (FEBs), sub-parallel to the basal, γ, ω, and π crystallographic planes, are common in vein quartz in low-grade tectonometamorphic settings. We conclude that the observation of multiple (2-3) sets of fine scale, closely spaced, crystallographically controlled, sub-planar microstructures is not sufficient to unambiguously distinguish PDFs from tectonic FEBs.

  14. Crystallographic Analysis of Nucleation at Hardness Indentations in High-Purity Aluminum

    DEFF Research Database (Denmark)

    Xu, Chaoling; Zhang, Yubin; Lin, Fengxiang

    2016-01-01

    Nucleation at Vickers hardness indentations has been studied in high-purity aluminum cold-rolled 12 pct. Electron channeling contrast was used to measure the size of the indentations and to detect nuclei, while electron backscattering diffraction was used to determine crystallographic orientations....... It is found that indentations are preferential nucleation sites. The crystallographic orientations of the deformed grains affect the hardness and the nucleation potentials at the indentations. Higher hardness gives increased nucleation probabilities. Orientation relationships between nuclei developed...... they form. Finally, possible nucleation mechanisms are briefly discussed....

  15. Homological functor of a torsion free crystallographic group of dimension five with a nonabelian point group

    Science.gov (United States)

    Ting, Tan Yee; Idrus, Nor'ashiqin Mohd.; Masri, Rohaidah; Sarmin, Nor Haniza; Hassim, Hazzirah Izzati Mat

    2014-06-01

    Torsion free crystallographic groups, called Bieberbach groups, appear as fundamental groups of compact, connected, flat Riemannian manifolds and have many interesting properties. New properties of the group can be obtained by, not limited to, exploring the groups and by computing their homological functors such as nonabelian tensor squares, the central subgroup of nonabelian tensor squares, the kernel of the mapping of nonabelian tensor squares of a group to the group and many more. In this paper, the homological functor, J(G) of a centerless torsion free crystallographic group of dimension five with a nonabelian point group which is a dihedral point group is computed using commutator calculus.

  16. Identification of some crystallographic features of martensite in steels by microdiffraction

    International Nuclear Information System (INIS)

    Sarikaya, M.; Rao, B.V.N.; Thomas, G.

    1980-03-01

    Considerable attention should be paid to the interpretation of electron diffraction, such as the understanding of the extra reflections and other effects in an SAD pattern obtained from lath martensite by making allowances for spatial resolution limitations in the SAD patterns. These difficulties can be overcome by utilizing the convergent beam electron diffraction (CBED) method which permits the use of different probe sizes to obtain crystallographic information from very small regions. Some crystallographic features of lath martensite in low and medium C steels have been identified and some others verified by using CBED

  17. High resolution neutron diffraction crystallographic investigation of Oxide Dispersion Strengthened steels of interest for fusion technology

    International Nuclear Information System (INIS)

    Coppola, R.; Rodriguez-Carvajal, J.; Wang, M.; Zhang, G.; Zhou, Z.

    2014-01-01

    High resolution neutron diffraction measurements have been carried out to characterize the crystallographic phases present in different Oxide Dispersion Strengthened (ODS) steels of interest for fusion technology. The different lattice structures, Im3m for the ferritic ODS and Fm3m for the austenitic ODS, are resolved showing line anisotropy effects possibly correlated with differences in dislocation densities and texture. Many contributions from minority phases are detected well above the background noise; none of the expected crystallographic phases, such as M 23 C 6 and including Y 2 O 3 , fits them, but the TiN phase is identified in accordance with results of other microstructural techniques

  18. Correlation between Crystallographic and Magnetic Domains at Co/NiO(001) Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ohldag, H.; van der Laan, G.; Arenholz, E.

    2008-12-18

    Using soft x-ray spectromicroscopy we show that NiO(001) exhibits a crystallographic and magnetic domain structure near the surface identical to that of the bulk. Upon Co deposition a perpendicular coupling between the Ni and Co moments is observed that persists even after formation of uncompensated Ni spins at the interface through annealing. The chemical composition at the interface alters its crystallographic structure and leads to a reorientation of the Ni moments from the <112> to the <110> direction. We show that this reorientation is driven by changes in the magnetocrystalline anisotropy rather than exchange coupling mediated by residual uncompensated spins.

  19. The effect of silicon crystallographic orientation on the formation of silicon nanoclusters during anodic electrochemical etching

    International Nuclear Information System (INIS)

    Timokhov, D. F.; Timokhov, F. P.

    2009-01-01

    Possible ways for increasing the photoluminescence quantum yield of porous silicon layers have been investigated. The effect of the anodization parameters on the photoluminescence properties for porous silicon layers formed on silicon substrates with different crystallographic orientations was studied. The average diameters for silicon nanoclusters are calculated from the photoluminescence spectra of porous silicon. The influence of the substrate crystallographic orientation on the photoluminescence quantum yield of porous silicon is revealed. A model explaining the effect of the substrate orientation on the photoluminescence properties for the porous silicon layers formed by anode electrochemical etching is proposed.

  20. Determination of crystallographic and macroscopic orientation of planar structures in TEM

    DEFF Research Database (Denmark)

    Huang, X.; Liu, Q.

    1998-01-01

    With the aid of a double-tilt holder in a transmission electron microscope (TEM), simple methods are described for determination of the crystallographic orientation of a planar structure and for calculation of the macroscopic orientation of the planar structure. The correlation between a planar...... structure and a crystallographic plane can be found by comparing the differences in their trace directions on the projection plane and inclination angles with respect to that plane. The angles between the traces of planar structures and the sample axis measured from the TEM micrographs, which have been...

  1. Independence and Product Systems

    OpenAIRE

    Skeide, Michael

    2003-01-01

    Starting from elementary considerations about independence and Markov processes in classical probability we arrive at the new concept of conditional monotone independence (or operator-valued monotone independence). With the help of product systems of Hilbert modules we show that monotone conditional independence arises naturally in dilation theory.

  2. Correlation between crystallographic computing and artificial intelligence research

    Energy Technology Data Exchange (ETDEWEB)

    Feigenbaum, E A [Stanford Univ., CA; Engelmore, R S; Johnson, C K

    1977-01-01

    Artificial intelligence research, as a part of computer science, has produced a variety of programs of experimental and applications interest: programs for scientific inference, chemical synthesis, planning robot control, extraction of meaning from English sentences, speech understanding, interpretation of visual images, and so on. The symbolic manipulation techniques used in artificial intelligence provide a framework for analyzing and coding the knowledge base of a problem independently of an algorithmic implementation. A possible application of artificial intelligence methodology to protein crystallography is described. 2 figures, 2 tables.

  3. Crystallographic Investigation of Ag (4 mol%) Doped ZnO (SZO) Thin Films by XRD

    International Nuclear Information System (INIS)

    Lwin Lwin Nwe; Sandar Dwe; Khant Khant Lin; Khin Thuzar; Than Than Win; Ko Ko Kyaw Soe

    2008-03-01

    Silver doped ZnO(SZO) thin films are prepared by sol-based method. The silver dopant concentration is 4 mol % in this case. XRD analysis carried out to determine, crystallographic properties such as lattice parameters and crystallite size of SZO thin films.

  4. Calibration of reconstruction parameters in atom probe tomography using a single crystallographic orientation

    International Nuclear Information System (INIS)

    Suram, Santosh K.; Rajan, Krishna

    2013-01-01

    The purpose of this work is to develop a methodology to estimate the APT reconstruction parameters when limited crystallographic information is available. Reliable spatial scaling of APT data currently requires identification of multiple crystallographic poles from the field desorption image for estimating the reconstruction parameters. This requirement limits the capacity of accurately reconstructing APT data for certain complex systems, such as highly alloyed systems and nanostructured materials wherein more than one pole is usually not observed within one grain. To overcome this limitation, we develop a quantitative methodology for calibrating the reconstruction parameters in an APT dataset by ensuring accurate inter-planar spacing and optimizing the curvature correction for the atomic planes corresponding to a single crystallographic orientation. We validate our approach on an aluminum dataset and further illustrate its capabilities by computing geometric reconstruction parameters for W and Al–Mg–Sc datasets. - Highlights: ► Quantitative approach is developed to accurately reconstruct APT data. ► Curvature of atomic planes in APT data is used to calibrate the reconstruction. ► APT reconstruction parameters are determined from a single crystallographic axis. ► Quantitative approach is demonstrated on W, Al and Al–Mg–Sc systems. ► Accurate APT reconstruction of complex materials is now possible

  5. Experimental studies on the crystallographic and plastic anisotropies of zircaloy-4 tubes

    International Nuclear Information System (INIS)

    Costa Viana, C.S. da

    1982-01-01

    The crystallographic and plastic anisotropies of a zircaloy-4 tubing using direct pole figures and experimental yield loci are analyzed. Tensile and plane-strain compression tests were used to assess the mecahnical behaviour. The results are discussed with respect to the dimensional stability and mechanical behaviour expected for the tube in its use in the core of pressurized water cooled reactors. (Author) [pt

  6. Axial‐type olivine crystallographic preferred orientations: the effect of strain geometry on mantle texture

    NARCIS (Netherlands)

    Chatzaras, V.; Kruckenberg, Seth C.; Cohen, Shaina M.; Medaris Jr., L. Gordon; Withers, Anthony C.; Bagley, Brian

    The effect of finite strain geometry on crystallographic preferred orientation (CPO) is poorly constrained in the upper mantle. Specifically, the relationship between shape preferred orientation (SPO) and CPO in the mantle rocks remains unclear. We analyzed a suite of 40 spinel peridotite xenoliths

  7. Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

    Energy Technology Data Exchange (ETDEWEB)

    McLean, Larry R.; Zhang, Ying; Degnen, William; Peppard, Jane; Cabel, Dasha; Zou, Chao; Tsay, Joseph T.; Subramaniam, Arun; Vaz, Roy J.; Li, Yi (Sanofi)

    2010-10-28

    Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.

  8. Are Independent Fiscal Institutions Really Independent?

    Directory of Open Access Journals (Sweden)

    Slawomir Franek

    2015-08-01

    Full Text Available In the last decade the number of independent fiscal institutions (known also as fiscal councils has tripled. They play an important oversight role over fiscal policy-making in democratic societies, especially as they seek to restore public finance stability in the wake of the recent financial crisis. Although common functions of such institutions include a role in analysis of fiscal policy, forecasting, monitoring compliance with fiscal rules or costing of spending proposals, their roles, resources and structures vary considerably across countries. The aim of the article is to determine the degree of independence of such institutions based on the analysis of the independence index of independent fiscal institutions. The analysis of this index values may be useful to determine the relations between the degree of independence of fiscal councils and fiscal performance of particular countries. The data used to calculate the index values will be derived from European Commission and IMF, which collect sets of information about characteristics of activity of fiscal councils.

  9. Influence of different kinds of rolling on the crystallographic texture and magnetic induction of a NOG 3 wt% Si steel

    Science.gov (United States)

    Silva, J. M.; Baêta Júnior, E. S.; Moraes, N. R. D. C.; Botelho, R. A.; Felix, R. A. C.; Brandao, L.

    2017-01-01

    The purpose of this work was to study the influence of different kinds of rolling on the magnetic properties of NOG steel, an electric steel widely used in electrical motors. These properties are highly correlated with the crystallographic texture of the material, which can be changed by rolling. Three kinds of rolling were examined: conventional rolling, cross-rolling and asymmetrical rolling. The crystallographic texture was determined by X-ray diffraction and the magnetic properties were calculated from a theoretical model that related the magnetic induction to crystallographic texture through the anisotropy energy. The results show that cross-rolling yields higher values of magnetic induction than the other processes.

  10. Central Bank independence

    Directory of Open Access Journals (Sweden)

    Vasile DEDU

    2012-08-01

    Full Text Available In this paper we present the key aspects regarding central bank’s independence. Most economists consider that the factor which positively influences the efficiency of monetary policy measures is the high independence of the central bank. We determined that the National Bank of Romania (NBR has a high degree of independence. NBR has both goal and instrument independence. We also consider that the hike of NBR’s independence played an important role in the significant disinflation process, as headline inflation dropped inside the targeted band of 3% ± 1 percentage point recently.

  11. Organizing Independent Student Work

    Directory of Open Access Journals (Sweden)

    Zhadyra T. Zhumasheva

    2015-03-01

    Full Text Available This article addresses issues in organizing independent student work. The author defines the term “independence”, discusses the concepts of independent learner work and independent learner work under the guidance of an instructor, proposes a classification of assignments to be done independently, and provides methodological recommendations as to the organization of independent student work. The article discusses the need for turning the student from a passive consumer of knowledge into an active creator of it, capable of formulating a problem, analyzing the ways of solving it, coming up with an optimum outcome, and proving its correctness. The preparation of highly qualified human resources is the primary condition for boosting Kazakhstan’s competitiveness. Independent student work is a means of fostering the professional competence of future specialists. The primary form of self-education is independent work.

  12. Crystallographic texture control helps improve pipeline steel resistance to hydrogen-induced cracking

    Energy Technology Data Exchange (ETDEWEB)

    Caleyo, F; Hallen, J M; Herrera, O; Venegas, V [ESIQIE, Instituto Politecnico Nacional, Mexico, (Mexico); Baudin, T [Universite de Paris Sud, Orsay, (France)

    2010-07-01

    The resistance to HIC of sour service pipeline steels has been improved through several strategies but none have proven to be totally efficient in the preservation of HIC in difficult operating conditions. The crystallographic texture plays a significant role in determining the behavior of HIC in pipeline steels. The present study tried to prove that crystallographic texture control, through warm rolling schedules, helps improve pipeline steel resistance to HIC. Several samples of an API 5L X52 grade pipeline steel were produced using different thermomechanical processes (austenization, controlled rolling and recrystallization). These samples were subjected to cathodic charging. Scanning electron microscopy and automated FEG/EBSD were used to perform metallographic inspections and to collect microstructure data. The results showed that the strong y fiber texture significantly reduces or even prevents the HIC damage. It is possible to improve the HIC resistance of pipeline steels using crystallography texture control and grain boundary engineering.

  13. Microstructure and crystallographic texture of pure titanium parts generated by laser additive manufacturing

    Science.gov (United States)

    Arias-González, Felipe; del Val, Jesús; Comesaña, Rafael; Penide, Joaquín; Lusquiños, Fernando; Quintero, Félix; Riveiro, Antonio; Boutinguiza, Mohamed; Gil, Francisco Javier; Pou, Juan

    2018-01-01

    In this paper, the microstructure and crystallographic texture of pure Ti thin walls generated by Additive Manufacturing based on Laser Cladding (AMLC) are analyzed in depth. From the results obtained, it is possible to better understand the AMLC process of pure titanium. The microstructure observed in the samples consists of large elongated columnar prior β grains which have grown epitaxially from the substrate to the top, in parallel to the building direction. Within the prior β grains, α-Ti lamellae and lamellar colonies are the result of cooling from above the β-transus temperature. This transformation follows the Burgers relationship and the result is a basket-weave microstructure with a strong crystallographic texture. Finally, a thermal treatment is proposed to transform the microstructure of the as-deposited samples into an equiaxed microstructure of α-Ti grains.

  14. Auxeticity of Yukawa Systems with Nanolayers in the (111 Crystallographic Plane

    Directory of Open Access Journals (Sweden)

    Paweł M. Pigłowski

    2017-11-01

    Full Text Available Elastic properties of model crystalline systems, in which the particles interact via the hard potential (infinite when any particles overlap and zero otherwise and the hard-core repulsive Yukawa interaction, were determined by Monte Carlo simulations. The influence of structural modifications, in the form of periodic nanolayers being perpendicular to the crystallographic axis [111], on auxetic properties of the crystal was investigated. It has been shown that the hard sphere nanolayers introduced into Yukawa crystals allow one to control the elastic properties of the system. It has been also found that the introduction of the Yukawa monolayers to the hard sphere crystal induces auxeticity in the [ 11 1 ¯ ] [ 112 ] -direction, while maintaining the negative Poisson’s ratio in the [ 110 ] [ 1 1 ¯ 0 ] -direction, thus expanding the partial auxeticity of the system to an additional important crystallographic direction.

  15. The distribution of intervariant crystallographic planes in a lath martensite using five macroscopic parameters

    International Nuclear Information System (INIS)

    Beladi, Hossein; Rohrer, Gregory S.; Rollett, Anthony D.; Tari, Vahid; Hodgson, Peter D.

    2014-01-01

    Electron backscatter diffraction analysis was employed to compute the closest orientation relationship and the distribution of intervariant boundary character in a lath martensitic microstructure. The misorientations were close to the Kurdjumov–Sachs orientation relationship. The intervariant crystallographic plane distribution exhibited a relatively high anisotropy with a tendency for the lath interfaces to terminate on (1 1 0) planes. This results from the crystallographic constraints associated with the shear transformation rather than a low energy interface configuration. The lath martensite habit plane was determined to be mostly (1 1 0) or near (1 1 0). The relative populations of boundaries with [1 1 1] and [1 1 0] misorientations were greater than other high index misorientations, mostly characterized as (1 1 0) symmetric tilt and (1 1 0) twist boundary types, respectively. Analysis with homology metrics of the connectivity in the lath martensitic microstructure revealed the connectivity dominated by population of misorientation angle and boundary plane type

  16. Asymmetric Rolling Process Simulations by Dynamic Explicit Crystallographic Homogenized Finite Element Method

    International Nuclear Information System (INIS)

    Ngoc Tam, Nguyen; Nakamura, Yasunori; Terao, Toshihiro; Kuramae, Hiroyuki; Nakamachi, Eiji; Sakamoto, Hidetoshi; Morimoto, Hideo

    2007-01-01

    Recently, the asymmetric rolling (ASR) has been applied to the material processing of aluminum alloy sheet to control micro-crystal structure and texture in order to improve the mechanical properties. Previously, several studies aimed at high formability sheet generation have been carried out experimentally, but finite element simulations to predict the deformation induced texture evolution of the asymmetrically rolled sheet metals have not been investigated rigorously. In this study, crystallographic homogenized finite element (FE) codes are developed and applied to analyze the asymmetrical rolling processes. The textures of sheet metals were measured by electron back scattering diffraction (EBSD), and compared with FE simulations. The results from the dynamic explicit type Crystallographic homogenization FEM code shows that this type of simulation is a comprehensive tool to predict the plastic induced texture evolution

  17. Preliminary X-ray crystallographic analysis of sulfide:quinone oxidoreductase from Acidithiobacillus ferrooxidans

    International Nuclear Information System (INIS)

    Zhang, Yanfei; Cherney, Maia M.; Solomonson, Matthew; Liu, Jianshe; James, Michael N. G.; Weiner, Joel H.

    2009-01-01

    The sulfide:quinone oxidoreductase from A. ferrooxidans ATCC 23270 was overexpressed in E. coli and purified. Crystallization and preliminarily X-ray crystallographic analysis were performed for the recombinant enzyme. The gene product of open reading frame AFE-1293 from Acidithiobacillus ferrooxidans ATCC 23270 is annotated as encoding a sulfide:quinone oxidoreductase, an enzyme that catalyses electron transfer from sulfide to quinone. Following overexpression in Escherichia coli, the enzyme was purified and crystallized using the hanging-drop vapour-diffusion method. The native crystals belonged to the tetragonal space group P4 2 2 1 2, with unit-cell parameters a = b = 131.7, c = 208.8 Å, and diffracted to 2.3 Å resolution. Preliminary crystallographic analysis indicated the presence of a dimer in the asymmetric unit, with an extreme value of the Matthews coefficient (V M ) of 4.53 Å 3 Da −1 and a solvent content of 72.9%

  18. Comparison of the free volume sizes and shapes determined from crystallographic and PALS data

    Directory of Open Access Journals (Sweden)

    Tydda Maciej

    2015-12-01

    Full Text Available Two different classes of molecular crystals were investigated. The first group was benzenediols, which are characterized by the same chemical composition but a different organization of their crystallographic structures; all of the compounds from this group have only one kind of free volumes. The second class was represented by olanzapine, which has more complex chemical composition and two kinds of free volumes in the structure. The o-Ps lifetime values determined from positron annihilation lifetime spectroscopy (PALS measurements agree quite well with those calculated for sizes found from crystallographic data for benzenediols (agreement within 10% of the lifetime values. For olanzapine, a good agreement is observed in the case of cuboidal free volumes, while for the other kind of void, the agreement is less satisfactory. Positronium diffusion coefficient determined from o-Ps redistribution in olanzapine agrees with these found for polymers.

  19. Surface crystallographic structures of cellulose nanofiber films and overlayers of pentacene

    Science.gov (United States)

    Nakayama, Yasuo; Mori, Toshiaki; Tsuruta, Ryohei; Yamanaka, Soichiro; Yoshida, Koki; Imai, Kento; Koganezawa, Tomoyuki; Hosokai, Takuya

    2018-03-01

    Cellulose nanofibers or nanocellulose is a promising recently developed biomass and biodegradable material used for various applications. In order to utilize this material as a substrate in organic electronic devices, thorough understanding of the crystallographic structures of the surfaces of the nanocellulose composites and of their interfaces with organic semiconductor molecules is essential. In this work, surface crystallographic structures of nanocellulose films (NCFs) and overlayers of pentacene were investigated by two-dimensional grazing-incidence X-ray diffraction. The NCFs are found to crystallize on solid surfaces with the crystal lattice preserving the same structure of the known bulk phase, whereas distortion of interchain packing toward the surface normal direction is suggested. The pentacene overlayers on the NCFs are found to form the thin-film phase with an in-plane mean crystallite size of over 10 nm.

  20. A preliminary neutron crystallographic study of proteinase K at pD 6.5

    Energy Technology Data Exchange (ETDEWEB)

    Gardberg, Anna S [ORNL; Blakeley, Matthew P. [Institut Laue-Langevin (ILL); Myles, Dean A A [ORNL

    2009-01-01

    AbstractA preliminary neutron crystallographic study of the proteolytic enzyme proteinase K is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the vapour-diffusion method. Data were collected to a resolution of 2.3 on the LADI-III diffractometer at the Institut Laue Langevin (ILL) in 2.5 days. The results demonstrate the feasibility of a full neutron crystallographic analysis of this structure aimed at providing relevant information on the location of H atoms, particularly at the active site. This information will contribute to further understanding of the molecular mechanisms underlying proteinase K's catalytic activity and to an enriched understanding of the subtilisin clan of serine proteases.

  1. Crystallographic identification of an unexpected by-product in an Ullman's reaction toward biphenyls: 1-(4-hexyloxy-3-hydroxyphenyl)ethanone.

    Science.gov (United States)

    Manzano, Veronica E; Baggio, Ricardo; Cukiernik, Fabio D

    2015-11-01

    The synthesis of 3,3'-diacetoxy-4,4'-bis(hexyloxy)biphenyl following the nickel-modified Ullmann reaction yielded a by-product which was identified successfully by crystallographic analysis as 1-(4-hexyloxy-3-hydroxyphenyl)ethanone, C14H20O3. This unexpected nonbiphenyl by-product exhibited IR, (1)H NMR, (13)C NMR and COSY (correlation spectroscopy) spectra fully consistent with the proposed structure. The compound crystallized in the orthorombic Pbca space group, with two independent formula units in the asymmetric unit (one of which was slightly disordered), and showed a supramolecular architecture in which molecules linked by hydroxy-ethanone O-H···O interactions are organized in columns separated by the aliphatic tails.

  2. Shape effect related to crystallographic orientation of deformation behavior in copper crystals

    International Nuclear Information System (INIS)

    Kim, K.H.; Chang, C.H.; Koo, Y.M.; MacDowell, A.A.

    1999-01-01

    The deformation behavior of pure copper single crystals has been investigated by scanning electron microscopy and synchrotron radiation using the in situ reflection Laue method. Two types of samples with the same orientation of tensile axes, but with different crystallographic orientations in the directions of the width and thickness of the samples, have been studied. They showed different characteristics of deformation behavior, such as the activated slip systems, the movement of the tensile axis, and the mode of fracture

  3. Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration

    OpenAIRE

    Fenn, Timothy D.; Schnieders, Michael J.; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S.; Brunger, Axel T.

    2011-01-01

    Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a prot...

  4. Determination of lower bound crystallographic yield loci of zircaloy-4 tubes

    International Nuclear Information System (INIS)

    Costa Viana, C.S. da

    1980-01-01

    The use of zircaloy-4 tubing in fuel elements of water cooled reactors is discussed with respect to its mechanisms of deformation and also its resulting anisotropic plastic behaviour. A method for obtaining lower bound crystallographic yield loci of α-Zr is presented and applied to individual crystal orientations and to a real texture described by the main components observed on a direct pole figure. (Author) [pt

  5. Microstructure, crystallographic texture and mechanical properties of friction stir welded AA2017A

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, M.M.Z., E-mail: mohamed_ahmed4@s-petrol.suez.edu.eg [Institute for Microstructural and Mechanical Processing Engineering, University of Sheffield (IMMPETUS), Mappin Street, Sheffield S1 3JD (United Kingdom); Department of Metallurgical and Materials Engineering, Suez Canal University, Suez 43721 (Egypt); Wynne, B.P.; Rainforth, W.M. [Institute for Microstructural and Mechanical Processing Engineering, University of Sheffield (IMMPETUS), Mappin Street, Sheffield S1 3JD (United Kingdom); Threadgill, P.L. [TWI LTD, Granta Park, Great Abington, Cambridge CB21 6AL (United Kingdom)

    2012-02-15

    In this study a thick section (20 mm) friction stir welded AA2017A-T451 has been characterized in terms of microstructure, crystallographic texture and mechanical properties. For microstructural analysis both optical and scanning electron microscopes have been used. A detailed crystallographic texture analysis has been carried out using the electron back scattering diffraction technique. Crystallographic texture has been examined in both shoulder and probe affected regions of the weld NG. An entirely weak texture is observed at the shoulder affected region which is mainly explained by the effect of the sequential multi pass deformation experienced by both tool probe and tool shoulder. The texture in the probe dominated region at the AS side of the weld is relatively weak but still assembles the simple shear texture of FCC metals with B/B{sup Macron} and C components existing across the whole map. However, the texture is stronger at the RS than at the AS of the weld, mainly dominated byB/B{sup Macron} components and with C component almost absent across the map. An alternating bands between (B) components and (B{sup Macron }) component are observed only at the AS side of the weld. - Highlights: Black-Right-Pointing-Pointer Detailed investigation of microstructure and crystallographic texture. Black-Right-Pointing-Pointer The grain size is varied from the top to the bottom of the NG. Black-Right-Pointing-Pointer An entirely weak texture is observed at the shoulder affected region. Black-Right-Pointing-Pointer The texture in the probe affected region is dominated by simple shear texture.

  6. Tungsten heavy metal alloys relations between the crystallographic texture and the internal stress distribution

    International Nuclear Information System (INIS)

    Nicolas, G.; Voltz, M.

    2001-01-01

    Quite often the W-Ni-Fe-Co heavy alloys are subjected to a thermomechanical processing of swaging and aging in order to obtain the highest possible level of resistance. Within the framework of this plastic deformation on cylindrical parts, the swaging leads to the distribution of morphological and crystallographic texture as well as specific internal stresses. The resulting mechanical characteristics are correlated to structural and sub-structural variations. (author)

  7. Origin of intragranular crystallographic misorientations in hot-dip Al-Zn-Si coatings

    International Nuclear Information System (INIS)

    Niederberger, Ch.; Michler, J.; Jacot, A.

    2008-01-01

    The origin of intragranular variations of the crystallographic orientation in hot-dip Al-Zn-Si coatings is discussed based on new experimental results and modelling. The solidification microstructure in as-received 55Al-43.4Zn-1.6Si (in wt.%) coatings deposited on steel plates in an industrial production line was analyzed by electron backscattered diffraction, glow-discharge optical emission spectroscopy and atomic force microscopy (AFM). The results were compared with those obtained in coatings re-solidified under different cooling and mechanical loading conditions. Continuous variations of the crystallographic orientation as large as 35 deg. were observed within individual grains of Al-Zn-Si, consistent with previous studies. However, the mechanisms previously proposed for the origin of intragranular crystallographic misorientations had to be revisited. The new experimental data acquired during this study indicate that the solidification shrinkage accumulating in the area of the grain envelope is the driving force for the formation of intragranular misorientations. The solidification shrinkage leads to the development of tensile stresses in the oxide film covering the coating while it solidifies. Estimations based on AFM profiles and phase field simulations of the dendritic structure indicate that the stresses applied on the dendrite network are sufficient to deform plastically the dendrite arms during solidification

  8. Resolution of a protein sequence ambiguity by X-ray crystallographic and mass spectrometric methods

    International Nuclear Information System (INIS)

    Keefe, L.J.; Lattman, E.E.; Wolkow, C.; Woods, A.; Chevrier, M.; Cotter, R.J.

    1992-01-01

    Ambiguities in amino acid sequences are a potential problem in X-ray crystallographic studies of proteins. Amino acid side chains often cannot be reliably identified from the electron density. Many protein crystal structures that are now being solved are simple variants of a known wild-type structure. Thus, cloning artifacts or other untoward events can readily lead to cases in which the proposed sequence is not correct. An example is presented showing that mass spectrometry provides an excellent tool for analyzing suspected errors. The X-ray crystal structure of an insertion mutant of Staphylococcal nuclease has been solved to 1.67 A resolution and refined to a crystallographic R value of 0.170. A single residue has been inserted in the C-terminal α helix. The inserted amino acid was believed to be an alanine residue, but the final electron density maps strongly indicated that a glycine had been inserted instead. To confirm the observations from the X-ray data, matrix-assisted laser desorption mass spectrometry was employed to verify the glycine insertion. This mass spectrometric technique has sufficient mass accuracy to detect the methyl group that distinguishes glycine from alanine and can be extended to the more common situation in which crystallographic measurements suggest a problem with the sequence, but cannot pinpoint its location or nature. (orig.)

  9. Resolution of a protein sequence ambiguity by X-ray crystallographic and mass spectrometric methods

    Energy Technology Data Exchange (ETDEWEB)

    Keefe, L.J.; Lattman, E.E. (Dept. of Biophysics and Biophysical Chemistry, Johns Hopkins Univ. School of Medicine, Baltimore, MD (United States)); Wolkow, C.; Woods, A.; Chevrier, M.; Cotter, R.J. (Middle Atlantic Mass Spectrometry Lab., Johns Hopkins Univ. School of Medicine, Baltimore, MD (United States))

    1992-04-01

    Ambiguities in amino acid sequences are a potential problem in X-ray crystallographic studies of proteins. Amino acid side chains often cannot be reliably identified from the electron density. Many protein crystal structures that are now being solved are simple variants of a known wild-type structure. Thus, cloning artifacts or other untoward events can readily lead to cases in which the proposed sequence is not correct. An example is presented showing that mass spectrometry provides an excellent tool for analyzing suspected errors. The X-ray crystal structure of an insertion mutant of Staphylococcal nuclease has been solved to 1.67 A resolution and refined to a crystallographic R value of 0.170. A single residue has been inserted in the C-terminal {alpha} helix. The inserted amino acid was believed to be an alanine residue, but the final electron density maps strongly indicated that a glycine had been inserted instead. To confirm the observations from the X-ray data, matrix-assisted laser desorption mass spectrometry was employed to verify the glycine insertion. This mass spectrometric technique has sufficient mass accuracy to detect the methyl group that distinguishes glycine from alanine and can be extended to the more common situation in which crystallographic measurements suggest a problem with the sequence, but cannot pinpoint its location or nature. (orig.).

  10. Deriving Quantitative Crystallographic Information from the Wavelength-Resolved Neutron Transmission Analysis Performed in Imaging Mode

    Directory of Open Access Journals (Sweden)

    Hirotaka Sato

    2017-12-01

    Full Text Available Current status of Bragg-edge/dip neutron transmission analysis/imaging methods is presented. The method can visualize real-space distributions of bulk crystallographic information in a crystalline material over a large area (~10 cm with high spatial resolution (~100 μm. Furthermore, by using suitable spectrum analysis methods for wavelength-dependent neutron transmission data, quantitative visualization of the crystallographic information can be achieved. For example, crystallographic texture imaging, crystallite size imaging and crystalline phase imaging with texture/extinction corrections are carried out by the Rietveld-type (wide wavelength bandwidth profile fitting analysis code, RITS (Rietveld Imaging of Transmission Spectra. By using the single Bragg-edge analysis mode of RITS, evaluations of crystal lattice plane spacing (d-spacing relating to macro-strain and d-spacing distribution’s FWHM (full width at half maximum relating to micro-strain can be achieved. Macro-strain tomography is performed by a new conceptual CT (computed tomography image reconstruction algorithm, the tensor CT method. Crystalline grains and their orientations are visualized by a fast determination method of grain orientation for Bragg-dip neutron transmission spectrum. In this paper, these imaging examples with the spectrum analysis methods and the reliabilities evaluated by optical/electron microscope and X-ray/neutron diffraction, are presented. In addition, the status at compact accelerator driven pulsed neutron sources is also presented.

  11. Influence of crystallographic orientation on the fracture toughness of strongly textured Ti--6Al--4V

    International Nuclear Information System (INIS)

    Bowen, A.W.

    1978-01-01

    Fracture toughness values for six test piece orientations in a strongly textured 57-mm thick rolled and annealed Ti--6Al--4V bar have been related to their crystallographic orientations. The K/sub Ic/ values, ranging from 46.3 to 93.3 MPa/m, could be divided into two groups. High values (74.7 to 93.3 MPa/m) were obtained when a crystallographic deformation mode ([1010] or [1122] slip) was parallel to the planes of maximum shear stress for plane strain conditions, and the significant fractographic feature for this group was a clearly defined stretch zone. In the second group, where crystallographic deformation modes were not aligned with the planes of maximum shear stress, much lower K/sub Ic/ values were recorded (46.3 to 50.7 MPa/m). In this case there was no stretch zone and, in addition, some test pieces appeared, in effect, to have delaminated in the immediate vicinity of the crack tip. Similar trends were also indicated by the results of Charpy impact tests. The influence of in-plane elastic anisotropy on fracture toughness is discussed, and the importance of test piece geometry highlighted. From the results it could be inferred that high toughness in anisotropic materials is possible only in certain orientations; stretch zone formation and fatigue striation formation are by the same mechanical process; and there will be significantly different critical crack sizes in textured titanium alloy components

  12. Electron diffraction study of {alpha}-AlMnSi crystals including non-crystallographic axes

    Energy Technology Data Exchange (ETDEWEB)

    Song, G.L.; Bursill, L.A.

    1997-06-01

    The structure of crystalline {alpha}-AlMnSi is examined by electron diffraction. Six distinct zone axes are examined, including both normal crystallographic and non-crystallographic zones axes, allowing the space group symmetry to be studied. Electron diffraction patterns characteristic of Pm3-bar were obtained for thicker specimens. However, for very thin specimens, as used for HRTEM imaging, the electron diffraction patterns were characteristic of Im3-bar space group symmetry. The structural basis of the Pm3-bar to Im3-bar transformation may be understood in terms of an analysis of the icosahedral structural elements located at the corners and body-centers of the cubic unit cell. A method for indexing the non-crystallographic zone axis diffraction patterns is described. An electron diffraction pattern of the 5-fold axis of the quasicrystalline phase i-AlMnSi is also included; this is compared with the experimental results and calculations for the [0{tau}1] axis of Pm3-bar and Im3-bar crystalline phases. 26 refs., 4 tabs., 7 figs.

  13. Effect of crystallographic texture on the bulk magnetic properties of non-oriented electrical steels

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Pampa, E-mail: pampaghosh@gmail.com [Department of Mining and Materials Engineering, McGill University, 3610 University Street, Montreal, Quebec, Canada H3A 0C5 (Canada); Chromik, Richard R., E-mail: richard.chromik@mcgill.ca [Department of Mining and Materials Engineering, McGill University, 3610 University Street, Montreal, Quebec, Canada H3A 0C5 (Canada); Vashegi, Babak; Knight, Andrew M. [Department of Electrical and Computer Engineering, University of Alberta, Edmonton, Alberta, Canada T6G 2V4 (Canada)

    2014-09-01

    Quantitative physical models for non-oriented electrical steels require precise knowledge of chemical and microstructural parameters for the material, with crystallographic texture being one of the most important. Describing the structure–property relationships in these materials is made difficult in that all of the parameters have an effect on magnetic properties. In the present study, a set of non-oriented electrical steel specimens are examined, where chemistry and grain size are kept similar from sample to sample, but texture is varied. A new texture parameter called Magnetic Texture Factor is introduced which is defined as the ratio of the volume fractions of 〈100〉 direction to 〈111〉 direction along magnetization vector. It was found that this Magnetic Texture Factor was a better parameter for identifying trends of magnetic properties with crystallographic texture than the often used Texture Factor, which is described as the ratio of the volume fractions of {100} planes to {111} planes. - Highlights: • Magnetic properties of a set of electrical steels were measured. • The effect of crystallographic texture was isolated from other material parameters. • A new texture factor is introduced called the Magnetic Texture Factor.

  14. Magnetic anisotropy induced by crystallographic orientation and morphological alignment in directionally-solidified eutectic Mn-Sb alloy

    Energy Technology Data Exchange (ETDEWEB)

    Lou, Chang-Sheng [School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159 (China); Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Liu, Tie, E-mail: liutie@epm.neu.edu.cn [Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Dong, Meng; Wu, Chun; Shao, Jian-Guo; Wang, Qiang [Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China)

    2017-02-15

    The influences of the crystallographic orientation and morphological alignment upon the magnetic anisotropic behavior of polycrystalline materials were investigated. Microstructures obtained in eutectic Mn-Sb alloys via directional solidification simultaneously displayed crystallographic orientation and morphological alignment. Both the crystallographic orientation and the morphological alignment were able to induce magnetic anisotropy in the alloys, wherein the influence of the crystallographic orientation and the morphological alignment upon the magnetic anisotropic behavior of the alloys strongly depended upon their directions and exhibited either mutual promotion or competition. These findings may provide useful guidance for the fabrication design of functional magnetic materials. - Highlights: • We study effects of orientation in crystal and morphology on magnetic anisotropy. • Both orientation in crystal and morphology can induce magnetic anisotropy. • Their effects depend on direction and exhibit either mutual promotion or competition.

  15. A comparative crystallographic analysis of the tetragonal-to-monoclinic transformation in the yttria-zirconia system

    Science.gov (United States)

    Navruz, N.

    2008-06-01

    The various requirements for effective transformation toughening cannot be predicted without a detailed understanding of the crystallography of the martensitic transformation. In this connection, a comparative crystallographic analysis for four pairs of lattice-correspondence variants in the yttria-zirconia system has been performed on the basis of infinitesimal-deformation (ID) approach and Wechsler-Lieberman-Read (WLR) crystallographic theory. A comparison of the crystallographic features obtained from these two theories was made. In order to verify the applicability of the two theories to this transformation, the calculated results were also compared with the experimental data available. The present study shows that the predictions of both the ID approach and the WLR crystallographic theory can provide data necessary for the model of transformation toughening and act as a guideline for the experimental work in the yttria-zirconia system.

  16. Accounting for Independent Schools.

    Science.gov (United States)

    Sonenstein, Burton

    The diversity of independent schools in size, function, and mode of operation has resulted in a considerable variety of accounting principles and practices. This lack of uniformity has tended to make understanding, evaluation, and comparison of independent schools' financial statements a difficult and sometimes impossible task. This manual has…

  17. Probabilistic conditional independence structures

    CERN Document Server

    Studeny, Milan

    2005-01-01

    Probabilistic Conditional Independence Structures provides the mathematical description of probabilistic conditional independence structures; the author uses non-graphical methods of their description, and takes an algebraic approach.The monograph presents the methods of structural imsets and supermodular functions, and deals with independence implication and equivalence of structural imsets.Motivation, mathematical foundations and areas of application are included, and a rough overview of graphical methods is also given.In particular, the author has been careful to use suitable terminology, and presents the work so that it will be understood by both statisticians, and by researchers in artificial intelligence.The necessary elementary mathematical notions are recalled in an appendix.

  18. Crystallographic Analysis of a Japanese Sword by using Bragg Edge Transmission Spectroscopy

    Science.gov (United States)

    Shiota, Yoshinori; Hasemi, Hiroyuki; Kiyanagi, Yoshiaki

    Neutron imaging using a pulsed neutron source can give crystallographic information over wide area of a sample by analysing position dependent transmission spectra. With the use of a Bragg edge imaging method we non-destructively obtained crystallographic information of a Japanese sword, signed by Bishu Osafune Norimitsu, in order to know position dependent crystallographic characteristics and to check usefulness of the method for the Japanese sword investigation. Strong texture appeared on the back side. On the other hand in the middle area almost isotropic feature appeared and edge side showed feature between them. Rather isotropic area in the centre area gradually reduced from the grip side to the tip side. The crystallite size was smaller near the edge and became larger towards the back side. The smaller crystallite size will be due to quenching around the edge and this trend disappeared in the grip (nakago) area. The larger crystallite size will be due to strong hammering. Coarse grains were also observed directly as transmission images with the use of a high spatial resolution detector. The spatial distribution of the grains was not uniform but the reason have not been understood. Furthermore, a white area around a tip area was proved to be a void by looking at the Brag edge transmission spectra. This void may be formed during forging process of two kinds of steel. It is suggested that consideration on differences in the texture and the crystallite size depending on position will give information to clarify the manufacturing process, and Bragg edge analysis will be a profitable tool for research of Japanese sword.

  19. Development of dynamic explicit crystallographic homogenization finite element analysis code to assess sheet metal formability

    International Nuclear Information System (INIS)

    Nakamura, Yasunori; Tam, Nguyen Ngoc; Ohata, Tomiso; Morita, Kiminori; Nakamachi, Eiji

    2004-01-01

    The crystallographic texture evolution induced by plastic deformation in the sheet metal forming process has a great influence on its formability. In the present study, a dynamic explicit finite element (FE) analysis code is newly developed by introducing a crystallographic homogenization method to estimate the polycrystalline sheet metal formability, such as the extreme thinning and 'earing'. This code can predict the plastic deformation induced texture evolution at the micro scale and the plastic anisotropy at the macro scale, simultaneously. This multi-scale analysis can couple the microscopic crystal plasticity inhomogeneous deformation with the macroscopic continuum deformation. In this homogenization process, the stress at the macro scale is defined by the volume average of those of the corresponding microscopic crystal aggregations in satisfying the equation of motion and compatibility condition in the micro scale 'unit cell', where the periodicity of deformation is satisfied. This homogenization algorithm is implemented in the conventional dynamic explicit finite element code by employing the updated Lagrangian formulation and the rate type elastic/viscoplastic constitutive equation.At first, it has been confirmed through a texture evolution analyses in cases of typical deformation modes that Taylor's 'constant strain homogenization algorithm' yields extreme concentration toward the preferred crystal orientations compared with our homogenization one. Second, we study the plastic anisotropy effects on 'earing' in the hemispherical cup deep drawing process of pure ferrite phase sheet metal. By the comparison of analytical results with those of Taylor's assumption, conclusions are drawn that the present newly developed dynamic explicit crystallographic homogenization FEM shows more reasonable prediction of plastic deformation induced texture evolution and plastic anisotropy at the macro scale

  20. HRTEM study of α-AlMnSi crystals including non-crystallographic projection axes

    International Nuclear Information System (INIS)

    Song, G.L.; Bursill, L.A.

    1997-01-01

    The structure of α-AlMnSi is examined by atomic resolution high-resolution transmission electron microscopy (HRTEM) and computer-based image matching techniques. Six distinct zone axes are examined; including both normal crystallographic and non-crystallographic zones axes of the structural motifs, which have m3-bar 5 icosahedral symmetry. The results provide a sound basis for understanding HRTEM images of the quasicrystalline alloy i-AlMnSi; thus it was examined to what extent the requirements for obtaining so-called structure images of complex alloy structures may be met experimentally and define when the images may be reliably interpreted on the basis of computer simulation and image-matching at about 0.17nm resolution. Most difficulty was experienced in obtaining the experimental images, especially for the non-crystallographic zones, which are very sensitive to slight changes in orientation off the desired zone axis or projection, the rate at which the crystal thickness is increasing (wedge-angle) and the orientation of the surfaces of the specimen. Surface amorphous layers due to oxidation and/or electron-induced irradiation damage also limit the efficiency of the HRTEM analysis. For the thin specimens used for HRTEM, both the electron diffraction patterns and the HRTEM images are characteristic of Im3-bar space group symmetry. It is suggested that this Im3-bar symmetry may be an example of a statistical symmetry, where the local symmetry is close to Pm3-bar but the average symmetry is Im3-bar. The transition from Pm3-bar to Im3-bar may be understood in terms of an analysis of small changes in the outer shells of the large icosahedral structural elements which are located at the corners and body-centers of the cubic unit cell. 21 refs., 3 tabs., 10 figs

  1. HRTEM study of {alpha}-AlMnSi crystals including non-crystallographic projection axes

    Energy Technology Data Exchange (ETDEWEB)

    Song, G.L.; Bursill, L.A.

    1997-06-01

    The structure of {alpha}-AlMnSi is examined by atomic resolution high-resolution transmission electron microscopy (HRTEM) and computer-based image matching techniques. Six distinct zone axes are examined; including both normal crystallographic and non-crystallographic zones axes of the structural motifs, which have m3-bar 5 icosahedral symmetry. The results provide a sound basis for understanding HRTEM images of the quasicrystalline alloy i-AlMnSi; thus it was examined to what extent the requirements for obtaining so-called structure images of complex alloy structures may be met experimentally and define when the images may be reliably interpreted on the basis of computer simulation and image-matching at about 0.17nm resolution. Most difficulty was experienced in obtaining the experimental images, especially for the non-crystallographic zones, which are very sensitive to slight changes in orientation off the desired zone axis or projection, the rate at which the crystal thickness is increasing (wedge-angle) and the orientation of the surfaces of the specimen. Surface amorphous layers due to oxidation and/or electron-induced irradiation damage also limit the efficiency of the HRTEM analysis. For the thin specimens used for HRTEM, both the electron diffraction patterns and the HRTEM images are characteristic of Im3-bar space group symmetry. It is suggested that this Im3-bar symmetry may be an example of a statistical symmetry, where the local symmetry is close to Pm3-bar but the average symmetry is Im3-bar. The transition from Pm3-bar to Im3-bar may be understood in terms of an analysis of small changes in the outer shells of the large icosahedral structural elements which are located at the corners and body-centers of the cubic unit cell. 21 refs., 3 tabs., 10 figs.

  2. Relationship between strain stored by compressive deformation and crystallographic orientation in a pure aluminum

    International Nuclear Information System (INIS)

    Takayama, Y; Watanabe, H; Yoshimura, T

    2015-01-01

    In order to investigate relationship between stored strain and crystallographic orientation, 99.99% purity aluminum cubes were compressed with uniaxial or with plane strain state up to a nominal strain of 30%. The aluminum cubes were examined on the same surface before and after compression by SEM/EBSD technique. Stored strain was estimated by Kernel Average Misorientation (KAM) derived from the EBSD analysis, and Taylor factor (TF) was measured before the compressive deformation. The analysis revealed that KAM value or the stored strain decreases until a certain value of TF and then increases with increment of TF. (paper)

  3. Monte-Carlo simulation of crystallographical pore growth in III-V-semiconductors

    International Nuclear Information System (INIS)

    Leisner, Malte; Carstensen, Juergen; Foell, Helmut

    2011-01-01

    The growth of crystallographical pores in III-V-semiconductors can be understood in the framework of a simple model, which is based on the assumption that the branching of pores is proportional to the current density at the pore tips. The stochastic nature of this model allows its implementation into a three-dimensional Monte-Carlo-simulation of pore growth. The simulation is able to reproduce the experimentally observed crysto pore structures in III-V-semiconductors in full quantitative detail. The different branching probabilities for different semiconductors, as well as doping levels, can be deduced from the specific passivation behavior of the semiconductor-electrolyte-interface at the pore tips.

  4. Response of Seven Crystallographic Orientations of Sapphire Crystals to Shock Stresses of 16 to 86 GPa

    OpenAIRE

    Kanel, G. I.; Nellis, W. J.; Savinykh, A. S.; Razorenov, S. V.; Rajendran, A. M.

    2009-01-01

    Shock-wave profiles of sapphire (single-crystal Al2O3) with seven crystallographic orientations were measured with time-resolved VISAR interferometry at shock stresses in the range 16 to 86 GPa. Shock propagation was normal to the surface of each cut. The angle between the c-axis of the hexagonal crystal structure and the direction of shock propagation varied from 0 for c-cut up to 90 degrees for m-cut in the basal plane. Based on published shock-induced transparencies, shock-induced optical ...

  5. Independent technical review, handbook

    International Nuclear Information System (INIS)

    1994-02-01

    Purpose Provide an independent engineering review of the major projects being funded by the Department of Energy, Office of Environmental Restoration and Waste Management. The independent engineering review will address questions of whether the engineering practice is sufficiently developed to a point where a major project can be executed without significant technical problems. The independent review will focus on questions related to: (1) Adequacy of development of the technical base of understanding; (2) Status of development and availability of technology among the various alternatives; (3) Status and availability of the industrial infrastructure to support project design, equipment fabrication, facility construction, and process and program/project operation; (4) Adequacy of the design effort to provide a sound foundation to support execution of project; (5) Ability of the organization to fully integrate the system, and direct, manage, and control the execution of a complex major project

  6. Independent technical review, handbook

    Energy Technology Data Exchange (ETDEWEB)

    1994-02-01

    Purpose Provide an independent engineering review of the major projects being funded by the Department of Energy, Office of Environmental Restoration and Waste Management. The independent engineering review will address questions of whether the engineering practice is sufficiently developed to a point where a major project can be executed without significant technical problems. The independent review will focus on questions related to: (1) Adequacy of development of the technical base of understanding; (2) Status of development and availability of technology among the various alternatives; (3) Status and availability of the industrial infrastructure to support project design, equipment fabrication, facility construction, and process and program/project operation; (4) Adequacy of the design effort to provide a sound foundation to support execution of project; (5) Ability of the organization to fully integrate the system, and direct, manage, and control the execution of a complex major project.

  7. Crystal structures and Hirshfeld surface analyses of bis-[N,N-bis-(2-meth-oxy-eth-yl)di-thio-carbamato-κ2S,S']di-n-butyl-tin(IV) and [N-(2-meth-oxy-eth-yl)-N-methyl-dithio-carbamato-κ2S,S']tri-phenyl-tin(IV).

    Science.gov (United States)

    Mohamad, Rapidah; Awang, Normah; Kamaludin, Nurul Farahana; Jotani, Mukesh M; Tiekink, Edward R T

    2018-03-01

    The crystal and mol-ecular structures of the two title organotin di-thio-carbamate compounds, [Sn(C 4 H 9 ) 2 (C 7 H 14 NO 2 S 2 ) 2 ], (I), and [Sn(C 6 H 5 ) 3 (C 5 H 10 NOS 2 )], (II), are described. Both structures feature asymmetrically bound di-thio-carbamate ligands leading to a skew-trapezoidal bipyramidal geometry for the metal atom in (I) and a distorted tetra-hedral geometry in (II). The complete mol-ecule of (I) is generated by a crystallographic twofold axis (Sn site symmetry 2). In the crystal of (I), mol-ecules self-assemble into a supra-molecular array parallel to (10-1) via methyl-ene-C-H⋯O(meth-oxy) inter-actions. In the crystal of (II), supra-molecular dimers are formed via pairs of weak phenyl-C-H⋯π(phen-yl) contacts. In each of (I) and (II), the specified assemblies connect into a three-dimensional architecture without directional inter-actions between them. Hirshfeld surface analyses confirm the importance of H⋯H contacts in the mol-ecular packing of each of (I) and (II), and in the case of (I), highlight the importance of short meth-oxy-H⋯H(but-yl) contacts between layers.

  8. Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

    International Nuclear Information System (INIS)

    Bennett, Joseph W.; Rabe, Karin M.

    2012-01-01

    In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb 1/2 Mn 1/2 )O 3 as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb 2 O 4 ; and (3) ferroelectric semiconductors with formula M 2 P 2 (S,Se) 6 . A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties. - Graphical abstract: Integration of first-principles methods with crystallographic database mining, for the discovery and design of novel ferroelectric materials, could potentially lead to new classes of multifunctional materials. Highlights: ► Integration of first-principles methods and database mining. ► Minor structural families with desirable functional properties. ► Survey of polar entries in the Inorganic Crystal Structural Database.

  9. Modeling the characteristic etch morphologies along specific crystallographic orientations by anisotropic chemical etching

    Science.gov (United States)

    Li, Kun-Dar; Miao, Jin-Ru

    2018-02-01

    To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, and preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.

  10. Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank.

    Science.gov (United States)

    Joosten, Robbie P; Joosten, Krista; Cohen, Serge X; Vriend, Gert; Perrakis, Anastassis

    2011-12-15

    Macromolecular crystal structures in the Protein Data Bank (PDB) are a key source of structural insight into biological processes. These structures, some >30 years old, were constructed with methods of their era. With PDB_REDO, we aim to automatically optimize these structures to better fit their corresponding experimental data, passing the benefits of new methods in crystallography on to a wide base of non-crystallographer structure users. We developed new algorithms to allow automatic rebuilding and remodeling of main chain peptide bonds and side chains in crystallographic electron density maps, and incorporated these and further enhancements in the PDB_REDO procedure. Applying the updated PDB_REDO to the oldest, but also to some of the newest models in the PDB, corrects existing modeling errors and brings these models to a higher quality, as judged by standard validation methods. The PDB_REDO database and links to all software are available at http://www.cmbi.ru.nl/pdb_redo. r.joosten@nki.nl; a.perrakis@nki.nl Supplementary data are available at Bioinformatics online.

  11. Synthesis, structure and magnetic properties of crystallographically aligned CuCr_2Se_4 thin films

    International Nuclear Information System (INIS)

    Esters, Marco; Liebig, Andreas; Ditto, Jeffrey J.; Falmbigl, Matthias; Albrecht, Manfred; Johnson, David C.

    2016-01-01

    We report the low temperature synthesis of highly textured CuCr_2Se_4 thin films using the modulated elemental reactant (MER) method. The structure of CuCr_2Se_4 is determined for the first time in its thin film form and exhibits cell parameters that are smaller than found in bulk CuCr_2Se_4. X-ray diffraction and precession electron diffraction show a strong degree of crystallographic alignment of the crystallites, where the axis is oriented perpendicular to the substrate surface, while being rotationally disordered within the plane. Temperature and field dependent in-plane and out-of-plane magnetization measurements show that the film is ferromagnetic with a Curie temperature of 406 K CuCr_2Se_4 synthesized utilizing the MER method shows stronger magnetic anisotropy (effective anisotropy: 1.82 × 10"6 erg cm"−"3; shape anisotropy: 1.07 × 10"6 erg cm"−"3), with the easy axis lying out of plane, and a larger magnetic moment (6 μ_B/f.u.) than bulk CuCr_2Se_4. - Highlights: • Crystallographically aligned, phase pure CuCr_2Se_4 were synthesized. • The degree of alignment decreases with annealing time. • The films are ferromagnetic with the easy axis along the direction. • The magnetization is larger than bulk CuCr_2Se_4 or other CuCr_2Se_4 films made to date.

  12. CRYSNET manual. Informal report. [Hardware and software of crystallographic computing network

    Energy Technology Data Exchange (ETDEWEB)

    None,

    1976-07-01

    This manual describes the hardware and software which together make up the crystallographic computing network (CRYSNET). The manual is intended as a users' guide and also provides general information for persons without any experience with the system. CRYSNET is a network of intelligent remote graphics terminals that are used to communicate with the CDC Cyber 70/76 computing system at the Brookhaven National Laboratory (BNL) Central Scientific Computing Facility. Terminals are in active use by four research groups in the field of crystallography. A protein data bank has been established at BNL to store in machine-readable form atomic coordinates and other crystallographic data for macromolecules. The bank currently includes data for more than 20 proteins. This structural information can be accessed at BNL directly by the CRYSNET graphics terminals. More than two years of experience has been accumulated with CRYSNET. During this period, it has been demonstrated that the terminals, which provide access to a large, fast third-generation computer, plus stand-alone interactive graphics capability, are useful for computations in crystallography, and in a variety of other applications as well. The terminal hardware, the actual operations of the terminals, and the operations of the BNL Central Facility are described in some detail, and documentation of the terminal and central-site software is given. (RWR)

  13. Modeling the characteristic etch morphologies along specific crystallographic orientations by anisotropic chemical etching

    Directory of Open Access Journals (Sweden)

    Kun-Dar Li

    2018-02-01

    Full Text Available To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, and preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.

  14. Development of Microstructure and Crystallographic Texture in a Double-Sided Friction Stir Welded Microalloyed Steel

    Science.gov (United States)

    Rahimi, S.; Wynne, B. P.; Baker, T. N.

    2017-01-01

    The evolution of microstructure and crystallographic texture has been investigated in double-sided friction stir welded microalloyed steel, using electron backscatter diffraction (EBSD). The microstructure analyses show that the center of stirred zone reached a temperature between Ac1 and Ac3 during FSW, resulting in a dual-phase austenitic/ ferritic microstructure. The temperatures in the thermo-mechanically affected zone and the overlapped area between the first and second weld pass did not exceed the Ac1. The shear generated by the rotation probe occurs in austenitic/ferritic phase field where the austenite portion of the microstructure is transformed to a bainitic ferrite, on cooling. Analysis of crystallographic textures with regard to shear flow lines generated by the probe tool shows the dominance of simple shear components across the whole weld. The austenite texture at Ac1 - Ac3 is dominated by the B { {1bar{1}2} }D2 { {11bar{2}} }< 111rangle simple shear texture components. The formation of ultrafine equiaxed ferrite with submicron grain size has been observed in the overlapped area between the first and second weld pass. This is due to continuous dynamic strain-induced recrystallization as a result of simultaneous severe shear deformation and drastic undercooling.

  15. Expression, crystallization and preliminary crystallographic study of GluB from Corynebacterium glutamicum

    International Nuclear Information System (INIS)

    Liu, Qingbo; Li, Defeng; Hu, Yonglin; Wang, Da-Cheng

    2013-01-01

    GluB, a substrate-binding protein from C. glutamicum, was expressed, purified and crystallized, followed by X-ray diffraction data collection and preliminary crystallographic analysis. GluB is a substrate-binding protein (SBP) which participates in the uptake of glutamic acid in Corynebacterium glutamicum, a Gram-positive bacterium. It is part of an ATP-binding cassette (ABC) transporter system. Together with the transmembrane proteins GluC and GluD and the cytoplasmic protein GluA, which couples the hydrolysis of ATP to the translocation of glutamate, they form a highly active glutamate-uptake system. As part of efforts to study the amino-acid metabolism, especially the metabolism of glutamic acid by C. glutamicum, a bacterium that is widely used in the industrial production of glutamic acid, the GluB protein was expressed, purified and crystallized, an X-ray diffraction data set was collected to a resolution of 1.9 Å and preliminary crystallographic analysis was performed. The crystal belonged to space group P3 1 21 or P3 2 21, with unit-cell parameters a = b = 82.50, c = 72.69 Å

  16. On the preferential crystallographic orientation of Au nanoparticles: Effect of electrodeposition time

    International Nuclear Information System (INIS)

    El-Deab, Mohamed S.

    2009-01-01

    The crystallographic orientation of Au nanoparticles electrodeposited at glassy carbon (nano-Au/GC) electrodes (prepared by potential step electrolysis) is markedly influenced by the width of the potential step. The oxygen reduction reaction (ORR) and the reductive desorption of cysteine have been studied on nano-Au/GC electrodes. Furthermore, electron backscatter diffraction (EBSD) technique has been used to probe the crystallographic orientation of the electrodeposited Au nanoparticles. That is, Au nanoparticles prepared in short time (5-60 s) have been found rich in the Au(1 1 1) facet orientation and are characterized by a relatively small particle size (ca. 10-50 nm) as well as high particle density (number of particles per unit area) as revealed by SEM images. Whereas Au nanoparticles prepared by longer electrolysis time (>60 s) are found to be much enriched in the Au(1 0 0) and Au(1 1 0) facets and are characterized by a relatively large particle size (>100 nm). EBSD patterns provided definitive information about the crystal orientations mapping of Au nanoparticles prepared at various deposition times.

  17. Enhancing nanoscale SEM image segmentation and reconstruction with crystallographic orientation data and machine learning

    International Nuclear Information System (INIS)

    Converse, Matthew I.; Fullwood, David T.

    2013-01-01

    Current methods of image segmentation and reconstructions from scanning electron micrographs can be inadequate for resolving nanoscale gaps in composite materials (1–20 nm). Such information is critical to both accurate material characterizations and models of piezoresistive response. The current work proposes the use of crystallographic orientation data and machine learning for enhancing this process. It is first shown how a machine learning algorithm can be used to predict the connectivity of nanoscale grains in a Nickel nanostrand/epoxy composite. This results in 71.9% accuracy for a 2D algorithm and 62.4% accuracy in 3D. Finally, it is demonstrated how these algorithms can be used to predict the location of gaps between distinct nanostrands — gaps which would otherwise not be detected with the sole use of a scanning electron microscope. - Highlights: • A method is proposed for enhancing the segmentation/reconstruction of SEM images. • 3D crystallographic orientation data from a nickel nanocomposite is collected. • A machine learning algorithm is used to detect trends in adjacent grains. • This algorithm is then applied to predict likely regions of nanoscale gaps. • These gaps would otherwise be unresolved with the sole use of an SEM

  18. The crystallographic information file (CIF): A new standard archive file for crystallography

    International Nuclear Information System (INIS)

    Hall, S.R.; Allen, F.H.; Brown, I.D.

    1991-01-01

    The specification of a new standard Crystallographic Information File (CIF) is described. Its development is based on the Self-Defining Text Archieve and Retrieval (STAR) procedure. The CIF is a general, flexible and easily extensible free-format archive file; it is human and machine readable and can be edited by a simple editor. The CIF is designed for the electronic transmission of crystallographic data between individual laboratories, journals and databases: It has been adopted by the International Union of Crystallography as the recommended medium for this purpose. The file consists of data names and data items, together with a loop facility for repeated items. The data names, constructed hierarchically so as to form data categories, are self-descriptive within a 32-character limit. The sorted list of data names, together with their precise definitions, constitutes the CIF dictionary (core version 1991). The CIF core dictionary is presented in full and covers the fundamental and most commonly used data items relevant to crystal structure analysis. The dictionary is also available as an electronic file suitable for CIF computer applications. Future extensions to the dictionary will include data items used in more specialized areas of crystallography. (orig.)

  19. Characterization of Crystallographic Structures Using Bragg-Edge Neutron Imaging at the Spallation Neutron Source

    Directory of Open Access Journals (Sweden)

    Gian Song

    2017-12-01

    Full Text Available Over the past decade, wavelength-dependent neutron radiography, also known as Bragg-edge imaging, has been employed as a non-destructive bulk characterization method due to its sensitivity to coherent elastic neutron scattering that is associated with crystalline structures. Several analysis approaches have been developed to quantitatively determine crystalline orientation, lattice strain, and phase distribution. In this study, we report a systematic investigation of the crystal structures of metallic materials (such as selected textureless powder samples and additively manufactured (AM Inconel 718 samples, using Bragg-edge imaging at the Oak Ridge National Laboratory (ORNL Spallation Neutron Source (SNS. Firstly, we have implemented a phenomenological Gaussian-based fitting in a Python-based computer called iBeatles. Secondly, we have developed a model-based approach to analyze Bragg-edge transmission spectra, which allows quantitative determination of the crystallographic attributes. Moreover, neutron diffraction measurements were carried out to validate the Bragg-edge analytical methods. These results demonstrate that the microstructural complexity (in this case, texture plays a key role in determining the crystallographic parameters (lattice constant or interplanar spacing, which implies that the Bragg-edge image analysis methods must be carefully selected based on the material structures.

  20. Multi Scale Finite Element Analyses By Using SEM-EBSD Crystallographic Modeling and Parallel Computing

    International Nuclear Information System (INIS)

    Nakamachi, Eiji

    2005-01-01

    A crystallographic homogenization procedure is introduced to the conventional static-explicit and dynamic-explicit finite element formulation to develop a multi scale - double scale - analysis code to predict the plastic strain induced texture evolution, yield loci and formability of sheet metal. The double-scale structure consists of a crystal aggregation - micro-structure - and a macroscopic elastic plastic continuum. At first, we measure crystal morphologies by using SEM-EBSD apparatus, and define a unit cell of micro structure, which satisfy the periodicity condition in the real scale of polycrystal. Next, this crystallographic homogenization FE code is applied to 3N pure-iron and 'Benchmark' aluminum A6022 polycrystal sheets. It reveals that the initial crystal orientation distribution - the texture - affects very much to a plastic strain induced texture and anisotropic hardening evolutions and sheet deformation. Since, the multi-scale finite element analysis requires a large computation time, a parallel computing technique by using PC cluster is developed for a quick calculation. In this parallelization scheme, a dynamic workload balancing technique is introduced for quick and efficient calculations

  1. Crystallographic study of grain refinement in aluminum alloys using the edge-to-edge matching model

    International Nuclear Information System (INIS)

    Zhang, M.-X.; Kelly, P.M.; Easton, M.A.; Taylor, J.A.

    2005-01-01

    The edge-to-edge matching model for describing the interfacial crystallographic characteristics between two phases that are related by reproducible orientation relationships has been applied to the typical grain refiners in aluminum alloys. Excellent atomic matching between Al 3 Ti nucleating substrates, known to be effective nucleation sites for primary Al, and the Al matrix in both close packed directions and close packed planes containing these directions have been identified. The crystallographic features of the grain refiner and the Al matrix are very consistent with the edge-to-edge matching model. For three other typical grain refiners for Al alloys, TiC (when a = 0.4328 nm), TiB 2 and AlB 2 , the matching only occurs between the close packed directions in both phases and between the second close packed plane of the Al matrix and the second close packed plane of the refiners. According to the model, it is predicted that Al 3 Ti is a more powerful nucleating substrate for Al alloy than TiC, TiB 2 and AlB 2 . This agrees with the previous experimental results. The present work shows that the edge-to-edge matching model has the potential to be a powerful tool in discovering new and more powerful grain refiners for Al alloys

  2. Strong morphological and crystallographic texture and resulting yield strength anisotropy in selective laser melted tantalum

    International Nuclear Information System (INIS)

    Thijs, Lore; Montero Sistiaga, Maria Luz; Wauthle, Ruben; Xie, Qingge; Kruth, Jean-Pierre; Van Humbeeck, Jan

    2013-01-01

    Selective laser melting (SLM) makes use of a high energy density laser beam to melt successive layers of metallic powders in order to create functional parts. The energy density of the laser is high enough to melt refractory metals like Ta and produce mechanically sound parts. Furthermore, the localized heat input causes a strong directional cooling and solidification. Epitaxial growth due to partial remelting of the previous layer, competitive growth mechanism and a specific global direction of heat flow during SLM of Ta result in the formation of long columnar grains with a 〈1 1 1〉 preferential crystal orientation along the building direction. The microstructure was visualized using both optical and scanning electron microscopy equipped with electron backscattered diffraction and the global crystallographic texture was measured using X-ray diffraction. The thermal profile around the melt pool was modeled using a pragmatic model for SLM. Furthermore, rotation of the scanning direction between different layers was seen to promote the competitive growth. As a result, the texture strength increased to as large as 4.7 for rotating the scanning direction 90° every layer. By comparison of the yield strength measured by compression tests in different orientations and the averaged Taylor factor calculated using the viscoplastic self-consistent model, it was found that both the morphological and crystallographic texture observed in SLM Ta contribute to yield strength anisotropy

  3. Crystallization and preliminary X-ray crystallographic studies of DnaJ from Streptococcus pneumoniae

    International Nuclear Information System (INIS)

    Zhao, Shasha; Jin, Li; Niu, Siqiang; Yang, Wei; Zhang, Shaocheng; Guo, Zhen; Zhang, Hongpeng; Huang, Ailong; Yin, Yibing; Wang, Deqiang

    2013-01-01

    DnaJ from Streptococcus pneumoniae (SpDnaJ) is involved in the infectious disease process and is being developed as a potential vaccine to prevent bacterial infection. Here the expression, purification, crystallization and preliminary crystallographic analysis of SpDnaJ are reported. DnaJ, cooperating with DnaK and GrpE, promotes the folding of unfolded hydrophobic polypeptides, dissociates protein complexes and translocates protein across membranes. Additionally, DnaJ from Streptococcus pneumoniae (SpDnaJ) is involved in the infectious disease process and is being developed as a potential vaccine to prevent bacterial infection. Here the expression, purification, crystallization and preliminary crystallographic analysis of SpDnaJ are reported. The crystals belong to space groups I222 or I2 1 2 1 2 1 and the diffraction resolution is 3.0 Å with unit-cell parameters a = 47.68, b = 104.45, c = 234.57 Å. The crystal most likely contains one molecule in the asymmetric unit, with a V M value of 3.24 Å 3 Da −1 and a solvent content of 62.1%

  4. Model-Independent Diffs

    DEFF Research Database (Denmark)

    Könemann, Patrick

    just contain a list of strings, one for each line, whereas the structure of models is defined by their meta models. There are tools available which are able to compute the diff between two models, e.g. RSA or EMF Compare. However, their diff is not model-independent, i.e. it refers to the models...

  5. All Those Independent Variables.

    Science.gov (United States)

    Meacham, Merle L.

    This paper presents a case study of a sixth grade remedial math class which illustrates the thesis that only the "experimental attitude," not the "experimental method," is appropriate in the classroom. The thesis is based on the fact that too many independent variables exist in a classroom situation to allow precise measurement. The case study…

  6. Bayesian Independent Component Analysis

    DEFF Research Database (Denmark)

    Winther, Ole; Petersen, Kaare Brandt

    2007-01-01

    In this paper we present an empirical Bayesian framework for independent component analysis. The framework provides estimates of the sources, the mixing matrix and the noise parameters, and is flexible with respect to choice of source prior and the number of sources and sensors. Inside the engine...

  7. Independent safety organization

    International Nuclear Information System (INIS)

    Kato, W.Y.; Weinstock, E.V.; Carew, J.F.; Cerbone, R.J.; Guppy, J.G.; Hall, R.E.; Taylor, J.H.

    1985-01-01

    Brookhaven National Laboratory has conducted a study on the need and feasibility of an independent organization to investigate significant safety events for the Office for Analysis and Evaluation of Operational Data, USNRC. The study consists of three parts: the need for an independent organization to investigate significant safety events, alternative organizations to conduct investigations, and legislative requirements. The determination of need was investigated by reviewing current NRC investigation practices, comparing aviation and nuclear industry practices, and interviewing a spectrum of representatives from the nuclear industry, the regulatory agency, and the public sector. The advantages and disadvantages of alternative independent organizations were studied, namely, an Office of Nuclear Safety headed by a director reporting to the Executive Director for Operations (EDO) of NRC; an Office of Nuclear Safety headed by a director reporting to the NRC Commissioners; a multi-member NTSB-type Nuclear Safety Board independent of the NRC. The costs associated with operating a Nuclear Safety Board were also included in the study. The legislative requirements, both new authority and changes to the existing NRC legislative authority, were studied. 134 references

  8. Quantum independent increment processes

    CERN Document Server

    Franz, Uwe

    2005-01-01

    This volume is the first of two volumes containing the revised and completed notes lectures given at the school "Quantum Independent Increment Processes: Structure and Applications to Physics". This school was held at the Alfried-Krupp-Wissenschaftskolleg in Greifswald during the period March 9 – 22, 2003, and supported by the Volkswagen Foundation. The school gave an introduction to current research on quantum independent increment processes aimed at graduate students and non-specialists working in classical and quantum probability, operator algebras, and mathematical physics. The present first volume contains the following lectures: "Lévy Processes in Euclidean Spaces and Groups" by David Applebaum, "Locally Compact Quantum Groups" by Johan Kustermans, "Quantum Stochastic Analysis" by J. Martin Lindsay, and "Dilations, Cocycles and Product Systems" by B.V. Rajarama Bhat.

  9. Quantum independent increment processes

    CERN Document Server

    Franz, Uwe

    2006-01-01

    This is the second of two volumes containing the revised and completed notes of lectures given at the school "Quantum Independent Increment Processes: Structure and Applications to Physics". This school was held at the Alfried-Krupp-Wissenschaftskolleg in Greifswald in March, 2003, and supported by the Volkswagen Foundation. The school gave an introduction to current research on quantum independent increment processes aimed at graduate students and non-specialists working in classical and quantum probability, operator algebras, and mathematical physics. The present second volume contains the following lectures: "Random Walks on Finite Quantum Groups" by Uwe Franz and Rolf Gohm, "Quantum Markov Processes and Applications in Physics" by Burkhard Kümmerer, Classical and Free Infinite Divisibility and Lévy Processes" by Ole E. Barndorff-Nielsen, Steen Thorbjornsen, and "Lévy Processes on Quantum Groups and Dual Groups" by Uwe Franz.

  10. Independent random sampling methods

    CERN Document Server

    Martino, Luca; Míguez, Joaquín

    2018-01-01

    This book systematically addresses the design and analysis of efficient techniques for independent random sampling. Both general-purpose approaches, which can be used to generate samples from arbitrary probability distributions, and tailored techniques, designed to efficiently address common real-world practical problems, are introduced and discussed in detail. In turn, the monograph presents fundamental results and methodologies in the field, elaborating and developing them into the latest techniques. The theory and methods are illustrated with a varied collection of examples, which are discussed in detail in the text and supplemented with ready-to-run computer code. The main problem addressed in the book is how to generate independent random samples from an arbitrary probability distribution with the weakest possible constraints or assumptions in a form suitable for practical implementation. The authors review the fundamental results and methods in the field, address the latest methods, and emphasize the li...

  11. International exploration by independents

    International Nuclear Information System (INIS)

    Bertagne, R.G.

    1991-01-01

    Recent industry trends indicate that the smaller US independents are looking at foreign exploration opportunities as one of the alternatives for growth in the new age of exploration. It is usually accepted that foreign finding costs per barrel are substantially lower than domestic because of the large reserve potential of international plays. To get involved overseas requires, however, an adaptation to different cultural, financial, legal, operational, and political conditions. Generally foreign exploration proceeds at a slower pace than domestic because concessions are granted by the government, or are explored in partnership with the national oil company. First, a mid- to long-term strategy, tailored to the goals and the financial capabilities of the company, must be prepared; it must be followed by an ongoing evaluation of quality prospects in various sedimentary basins, and a careful planning and conduct of the operations. To successfully explore overseas also requires the presence on the team of a minimum number of explorationists and engineers thoroughly familiar with the various exploratory and operational aspects of foreign work, having had a considerable amount of onsite experience in various geographical and climatic environments. Independents that are best suited for foreign expansion are those that have been financially successful domestically, and have a good discovery track record. When properly approached foreign exploration is well within the reach of smaller US independents and presents essentially no greater risk than domestic exploration; the reward, however, can be much larger and can catapult the company into the big leagues

  12. International exploration by independent

    International Nuclear Information System (INIS)

    Bertragne, R.G.

    1992-01-01

    Recent industry trends indicate that the smaller U.S. independents are looking at foreign exploration opportunities as one of the alternatives for growth in the new age of exploration. Foreign finding costs per barrel usually are accepted to be substantially lower than domestic costs because of the large reserve potential of international plays. To get involved in overseas exploration, however, requires the explorationist to adapt to different cultural, financial, legal, operational, and political conditions. Generally, foreign exploration proceeds at a slower pace than domestic exploration because concessions are granted by a country's government, or are explored in partnership with a national oil company. First, the explorationist must prepare a mid- to long-term strategy, tailored to the goals and the financial capabilities of the company; next, is an ongoing evaluation of quality prospects in various sedimentary basins, and careful planning and conduct of the operations. To successfully explore overseas also requires the presence of a minimum number of explorationists and engineers thoroughly familiar with the various exploratory and operational aspects of foreign work. Ideally, these team members will have had a considerable amount of on-site experience in various countries and climates. Independents best suited for foreign expansion are those who have been financially successful in domestic exploration. When properly approached, foreign exploration is well within the reach of smaller U.S. independents, and presents essentially no greater risk than domestic exploration; however, the reward can be much larger and can catapult the company into the 'big leagues.'

  13. Agent independent task planning

    Science.gov (United States)

    Davis, William S.

    1990-01-01

    Agent-Independent Planning is a technique that allows the construction of activity plans without regard to the agent that will perform them. Once generated, a plan is then validated and translated into instructions for a particular agent, whether a robot, crewmember, or software-based control system. Because Space Station Freedom (SSF) is planned for orbital operations for approximately thirty years, it will almost certainly experience numerous enhancements and upgrades, including upgrades in robotic manipulators. Agent-Independent Planning provides the capability to construct plans for SSF operations, independent of specific robotic systems, by combining techniques of object oriented modeling, nonlinear planning and temporal logic. Since a plan is validated using the physical and functional models of a particular agent, new robotic systems can be developed and integrated with existing operations in a robust manner. This technique also provides the capability to generate plans for crewmembers with varying skill levels, and later apply these same plans to more sophisticated robotic manipulators made available by evolutions in technology.

  14. International exploration by independents

    International Nuclear Information System (INIS)

    Bertagne, R.G.

    1992-01-01

    Recent industry trends indicate that the smaller U.S. independents are looking at foreign exploration opportunities as one of the alternatives for growth in the new age of exploration. The problems of communications and logistics caused by different cultures and by geographic distances must be carefully evaluated. A mid-term to long-term strategy tailored to the goals and the financial capabilities of the company should be prepared and followed by a careful planning of the operations. This paper addresses some aspects of foreign exploration that should be considered before an independent venture into the foreign field. It also provides some guidelines for conducting successful overseas operations. When properly assessed, foreign exploration is well within the reach of smaller U.S. independents and presents no greater risk than domestic exploration; the rewards, however, can be much larger. Furthermore, the Oil and Gas Journal surveys of the 300 largest U.S. petroleum companies show that companies with a consistent foreign exploration policy have fared better financially during difficult times

  15. Platinum Group Thiophenoxyimine Complexes: Syntheses,Crystallographic and Computational Studies of Structural Properties

    Energy Technology Data Exchange (ETDEWEB)

    Krinsky, Jamin L.; Arnold, John; Bergman, Robert G.

    2006-10-03

    Monomeric thiosalicylaldiminate complexes of rhodium(I) and iridium(I) were prepared by ligand transfer from the homoleptic zinc(II) species. In the presence of strongly donating ligands, the iridium complexes undergo insertion of the metal into the imine carbon-hydrogen bond. Thiophenoxyketimines were prepared by non-templated reaction of o-mercaptoacetophenone with anilines, and were complexed with rhodium(I), iridium(I), nickel(II) and platinum(II). X-ray crystallographic studies showed that while the thiosalicylaldiminate complexes display planar ligand conformations, those of the thiophenoxyketiminates are strongly distorted. Results of a computational study were consistent with a steric-strain interpretation of the difference in preferred ligand geometries.

  16. Purification, identification and preliminary crystallographic studies of Pru du amandin, an allergenic protein from Prunus dulcis

    Energy Technology Data Exchange (ETDEWEB)

    Gaur, Vineet; Sethi, Dhruv K.; Salunke, Dinakar M., E-mail: dinakar@nii.res.in [National Institute of Immunology, Aruna Asaf Ali Marg, New Delhi 110 067 (India)

    2008-01-01

    The purification, identification, crystallization and preliminary crystallographic studies of an allergy-related protein, Pru du amandin, from P. dulcis nuts are reported. Food allergies appear to be one of the foremost causes of hypersensitivity reactions. Nut allergies account for most food allergies and are often permanent. The 360 kDa hexameric protein Pru du amandin, a known allergen, was purified from almonds (Prunus dulcis) by ammonium sulfate fractionation and ion-exchange chromatography. The protein was identified by a BLAST homology search against the nonredundant sequence database. Pru du amandin belongs to the 11S legumin family of seed storage proteins characterized by the presence of a cupin motif. Crystals were obtained by the hanging-drop vapour-diffusion method. The crystals belong to space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 150.7, c = 164.9 Å.

  17. Recombinant ACHT1 from Arabidopsis thaliana: crystallization and X-ray crystallographic analysis.

    Science.gov (United States)

    Pan, Weimin; Wang, Junchao; Yang, Ye; Liu, Lin; Zhang, Min

    2017-07-01

    Thioredoxins (Trxs) play important roles in chloroplasts by linking photosynthetic light reactions to a series of plastid functions. They execute their function by regulating the oxidation and reduction of disulfide bonds. ACHT1 (atypical cysteine/histidine-rich Trx1) is a thylakoid-associated thioredoxin-type protein found in the Arabidopsis thaliana chloroplast. Recombinant ACHT1 protein was overexpressed in Escherichia coli, purified and crystallized by the vapour-diffusion method. The crystal diffracted to 1.7 Å resolution and a complete X-ray data set was collected. Preliminary crystallographic analysis suggested that the crystals belonged to space group C222 1 , with unit-cell parameters a = 102.7, b = 100.6, c = 92.8 Å.

  18. Hydrogen-induced crack interaction and coalescence: the role of local crystallographic texture

    Energy Technology Data Exchange (ETDEWEB)

    Caleyo, F.; Hallen, J. M.; Venegas, V. [ESIQIE, Instituto Politecnico Nacional, Mexico, (Mexico); Baudin, T. [Universite de Paris Sud, Orsay, (France)

    2010-07-01

    Hydrogen induced cracking (HIC) is a big concern in pipeline industry specialized in sour service. The strategies to improve HIC resistance of pipeline steel have not been completely efficient. This study investigated the role of grain orientation in the interaction and coalescence of non-coplanar HIC cracks through experimental analysis. HIC samples of pipeline steels (API 5L X46 and ASME-A106) were studied using automated electron backscatter diffraction (EBSD) and orientation imaging microscopy (OIM). The results showed that the microtexture can play a significant role in the coalescence of closely spaced non-coplanar HIC cracks. It was also found that the presence of cleavage planes and slip systems correctly oriented to the mixed-mode stresses can activate low-resistance transgranular paths along in which cracks can merge. It is demonstrated that crystallographic texture must be considered in developing predictive models for the study of the stepwise propagation of HIC cracking in pipeline steels.

  19. Crystallization and preliminary crystallographic characterization of the PAS domains of EAG and ELK potassium channels

    International Nuclear Information System (INIS)

    Adaixo, Ricardo; Morais-Cabral, João Henrique

    2010-01-01

    The N-terminal PAS domains from the eukaryotic EAG potassium channels are thought to have a regulatory function. Here the expression, purification, crystallization and preliminary crystallographic characterization of two of these domains are described. Per–Arnt–Sim (PAS) domains are ubiquitous in nature; they are ∼130-amino-acid protein domains that adopt a fairly conserved three-dimensional structure despite their low degree of sequence homology. These domains constitute the N-terminus or, less frequently, the C-terminus of a number of proteins, where they exert regulatory functions. PAS-containing proteins generally display two or more copies of this motif. In this work, the crystallization and preliminary analysis of the PAS domains of two eukaryotic potassium channels from the ether-à-go-go (EAG) family are reported

  20. Expression, crystallization and preliminary crystallographic data analysis of filamin A repeats 14–16

    International Nuclear Information System (INIS)

    Aguda, Adeleke Halilu; Sakwe, Amos Malle; Rask, Lars; Robinson, Robert Charles

    2007-01-01

    The crystallization and crystallographic data analysis of filamin repeats 14–16 are reported. Human filamin A is a 280 kDa protein involved in actin-filament cross-linking. It is structurally divided into an actin-binding headpiece (ABD) and a rod domain containing 24 immunoglobulin-like (Ig) repeats. A fragment of human filamin A (Ig repeats 14–16) was cloned and expressed in Escherichia coli and the purified protein was crystallized in 1.6 M ammonium sulfate, 2% PEG 1000 and 100 mM HEPES pH 7.5. The crystals diffracted to 1.95 Å and belong to space group P2 1 2 1 2 1 , with unit-cell parameters a = 50.63, b = 52.10, c = 98.46 Å, α = β = γ = 90°

  1. Research on the phenomenon of graphitization. Crystallographic study - Study of bromine sorption

    International Nuclear Information System (INIS)

    Maire, Jacques

    1967-01-01

    This research thesis reports the study of the mechanism of graphitization of carbon by using X-ray diffraction analysis and the physical and chemical study of lamellar reactions between carbon and bromine. The author first presents generalities and results of preliminary studies (meaning of graphitization, presentation of the various carbon groups and classes), and then reports the study of the graphitization of compact carbons (soft carbons). More precisely, he reports the crystallographic study of partially graphitized carbons: methods and principles, experimental results and their analysis, discussion of the graphitization mechanism. In the next part, the author reports the study of bromine sorption on carbons: experimental method, isotherms of a natural graphite and of a graphitized carbon, structure of carbon-bromine complexes, isotherms of graphitizable carbons and of all other carbons, distribution of bromine layers in partially graphitized carbons, bromine sorption and Fermi level

  2. The distribution function of crystalline orientation's usefulness in crystallographic texture analysis

    International Nuclear Information System (INIS)

    Hermida, J.D.; Pochettino, A.A.

    1982-01-01

    The theoretical fundaments of the Distribution Function of Crystalline Orientations (DFCO) are described and this method is compared with the usual description of the crystallographic texture by direct pole figures. Such function is applied to the study of a Zry-4 sample obtained from a tube belonging to a CANDU type fuel element. The DFCO is obtained from the pole figures (0002), (101-bar0) and (101-bar1). The results show the existence of six fundamental components of texture, which are enunciated below, in decreasing order of importance: (2-bar115) ; (3-bar128) ; (1-bar013) ; (2-bar114) ; (0001) ; (0001) . A much more complete view of the crystals' orientation state of such sample can be obtained by analyzing the weight and the distribution of the different components. (M.E.L.) [es

  3. Expression, purification, crystallization and preliminary crystallographic analysis of the proliferation-associated protein Ebp1

    International Nuclear Information System (INIS)

    Kowalinski, Eva; Bange, Gert; Wild, Klemens; Sinning, Irmgard

    2007-01-01

    Preliminary X-ray analysis of the proliferation-associated protein Ebp1 from Homo sapiens is provided. ErbB-3-binding protein 1 (Ebp1) is a member of the family of proliferation-associated 2G4 proteins (PA2G4s) and plays a role in cellular growth and differentiation. Ligand-induced activation of the transmembrane receptor ErbB3 leads to dissociation of Ebp1 from the receptor in a phosphorylation-dependent manner. The non-associated protein is involved in transcriptional and translational regulation in the cell. Here, the overexpression, purification, crystallization and preliminary crystallographic studies of Ebp1 from Homo sapiens are reported. Initially observed crystals were improved by serial seeding to single crystals suitable for data collection. The optimized crystals belong to the tetragonal space group P4 1 2 1 2 or P4 3 2 1 2 and diffracted to a resolution of 1.6 Å

  4. Influence of chemical composition in crystallographic texture Fe-Cr-Mo alloys

    International Nuclear Information System (INIS)

    Moura, L.B.; Guimaraes, R.F.

    2010-01-01

    The use of steels with higher contents of Mo in the oil industry has been an alternative to reduce the effect of naphthenic corrosion in refining units. The addition of Mo in Fe-Cr alloys in the same manner that increases resistance to corrosion naphthenic causes some difficulties such as difficulty of forming, welding and embrittlement. In this work, experimental ingots of Fe-Cr-Mo alloys (Cr - 9, 15 and 17%, Mo - 5, 7 and 9%) were melted in vacuum induction furnace and hot and cold rolled in a laboratory rolling mill. The influence of chemical composition on crystallographic texture of samples subjected to the same thermo-mechanical treatment was analyzed by x-ray diffraction. The results indicate that fiber (111) becomes more intense with increasing Mo and/or Cr contents. (author)

  5. Dianthraceno[a,e]pentalenes: Synthesis, crystallographic structures and applications in organic field-effect transistors

    KAUST Repository

    Dai, Gaole

    2015-01-01

    Two soluble and stable dianthraceno[a,e]pentalenes with two (DAP1) and six (DAP2) phenyl substituents were synthesized. Both compounds possess a small energy band gap and show amphoteric redox behaviour due to intramolecular donor-accepter interactions. X-ray crystallographic analysis revealed that DAP2 has a closely packed structure with multi-dimensional [C-H⋯π] interactions although there are no π-π interactions between the dianthraceno[a,e]pentalene cores. As a result, solution-processed field effect transistors based on DAP2 exhibited an average hole mobility of 0.65 cm2 V-1 s-1. Under similar conditions, DAP1 showed an average field effect hole mobility of 0.001 cm2 V-1 s-1. This journal is

  6. Expression, purification and preliminary crystallographic analysis of sucrose phosphate synthase (SPS) from Halothermothrix orenii

    International Nuclear Information System (INIS)

    Huynh, Frederick; Tan, Tien-Chye; Swaminathan, Kunchithapadam; Patel, Bharat K. C.

    2004-01-01

    The first crystallographic study of a sucrose phosphate synthase from H. orenii, an organism that is both thermophilic and halophilic, is reported. The protein crystal diffracts X-rays to 3.01 Å. This is the first report of the crystallization of a sucrose phosphate synthase (SPS; EC 2.4.1.14). It also constitutes the first study of a sucrose phosphate synthase from a non-photosynthetic thermohalophilic anaerobic bacterium, Halothermothrix orenii. The purified recombinant spsA protein has been crystallized in the monoclinic space group C2, with unit-cell parameters a = 154.2, b = 47.9, c = 72.3 Å, β = 103.16°, using the hanging-drop vapour-diffusion method. The crystal diffracts X-rays to a resolution limit of 3.01 Å. Heavy-metal and halide-soaking trials are currently in progress to solve the structure

  7. Automating crystallographic structure solution and refinement of protein–ligand complexes

    International Nuclear Information System (INIS)

    Echols, Nathaniel; Moriarty, Nigel W.; Klei, Herbert E.; Afonine, Pavel V.; Bunkóczi, Gábor; Headd, Jeffrey J.; McCoy, Airlie J.; Oeffner, Robert D.; Read, Randy J.; Terwilliger, Thomas C.; Adams, Paul D.

    2013-01-01

    A software system for automated protein–ligand crystallography has been implemented in the Phenix suite. This significantly reduces the manual effort required in high-throughput crystallographic studies. High-throughput drug-discovery and mechanistic studies often require the determination of multiple related crystal structures that only differ in the bound ligands, point mutations in the protein sequence and minor conformational changes. If performed manually, solution and refinement requires extensive repetition of the same tasks for each structure. To accelerate this process and minimize manual effort, a pipeline encompassing all stages of ligand building and refinement, starting from integrated and scaled diffraction intensities, has been implemented in Phenix. The resulting system is able to successfully solve and refine large collections of structures in parallel without extensive user intervention prior to the final stages of model completion and validation

  8. Influence of crystallographic orientation on the response of copper crystallites to nanoindentation

    Energy Technology Data Exchange (ETDEWEB)

    Korchuganov, Aleksandr V., E-mail: avkor@ispms.tsc.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Kryzhevich, Dmitrij S., E-mail: kryzhev@ispms.tsc.ru, E-mail: kost@ispms.tsc.ru; Zolnikov, Konstantin P., E-mail: kryzhev@ispms.tsc.ru, E-mail: kost@ispms.tsc.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055, Russia and National Research Tomsk State University, Tomsk, 634050 (Russian Federation); Psakhie, Sergey G., E-mail: sp@ispms.tsc.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055, Russia and National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation)

    2014-11-14

    Molecular dynamics simulation was performed to study the features of nucleation and development of plastic deformation in copper crystallites in nanoindentation with different crystallographic orientations of their loaded surface: (011), (001), and (111). Atomic interaction was described by a potential constructed in terms of the embedded atom method. It is shown that behavior of the crystallite reaction force correlates well with a change in the fraction of atoms involved in local structural rearrangements. The generation of local structural changes decreases the slope of the crystallite reaction force curve or results in an extremum due to internal stress relaxation. Analysis of structural changes in the material being indented demonstrates that the orientation of its loaded surface greatly affects the features of nucleation and development of plastic deformation.

  9. Effects of crystallographic texture on stress-migration resistance in copper thin films

    International Nuclear Information System (INIS)

    Koike, J.; Wada, M.; Sanada, M.; Maruyama, K.

    2002-01-01

    The crystallographic texture of heat-treated Cu thin films and its effects on stress-migration resistance were studied as a function of film thickness within a range of 50-900 nm. All as-deposited films had (111) texture. After heat treatment at 723 K, texture transition from (111) to (100) was observed in films of thickness greater than 300 nm. The (111) texture films after heat treatment showed severe stress migration; in contrast, the (100) texture films showed no noticeable stress migration. The observed stress-migration resistance in the (100) texture films can be attributed to the absence of twins and to lower thermal stress as compared with the (111) texture films

  10. Spectroscopic and crystallographic studies of YAG:Pr4+ single crystals

    International Nuclear Information System (INIS)

    Pawlak, D.; Frukacz, Z.; Mierczyk, Z.; Suchocki, A.; Zachara, J.

    1998-01-01

    Y 3 Al 5 O 12 single crystals doped with praseodymium and magnesium ions have been prepared. The reversible color change of this crystal is observed when annealing in oxidizing or reducing atmospheres. The change is ascribed to the formation of Pr 4+ in the as-grown crystal, caused by the second dopant, Mg 2+ . The absorption spectra of YAG:Pr,Mg in the range 200-1100 nm, as grown and annealed in air and H 2 /N 2 atmosphere, are presented and discussed. Additional broad absorption bands are observed for the as-grown crystals and those annealed in oxidizing atmosphere. Crystallographic investigations of the original crystal and after annealing in a reducing atmosphere as described above, show no distinct structural differences. A redox mechanism is proposed to explain the color change during annealing. (orig.)

  11. Crystallographic and oxidation kinetic study of uranium dioxide by high temperature X-ray diffractometry

    International Nuclear Information System (INIS)

    Teixeira, S.R.

    1981-01-01

    The structural behavior of UO 2 sintered plates was studied as a function of temperature by X-ray diffractometry. All the experiments were carried out under an inert atmosphere with low oxygen content (approximated 140 ppm). The thermal expansion coefficient of UO 2 05 was found to be 10,5 x 10 - 6 0 C - 1 for temperatures above 165 0 C. Structural transformations during oxidation were observed at 170,235 and 275 0 C. The isothermal oxidation of UO 2 to U 3 O 7 follows a parabolic form and the diffusion of oxygen through the product layer U 4 O 9 is the mechanism controlling the oxidation rate. The phases observed were UO 2 (cubic) - U 4 O 9 (cubic) - U 3 O 7 (tetragonal). Activation energies of oxidation were found for different crystallographic planes (hkl). From this one can conclude that there is a preferential occupation of interstitial oxygen within the UO 2 structure. (Author) [pt

  12. Preliminary X-ray crystallographic analysis of the glycosyltransferase from a marine Streptomyces species

    International Nuclear Information System (INIS)

    Gong, Liping; Xiao, Yi; Liu, Qiang; Li, Sumei; Zhang, Changsheng; Liu, Jinsong

    2010-01-01

    The recombinant glycosyltransferase ElaGT from the elaiophylin-producing marine Streptomyces sp. SCSIO 01934 has been overexpressed in E. coli, purified and crystallized. Diffraction data were collected to 2.9 Å resolution. ElaGT is a glycosyltransferase from a marine Streptomyces species that is involved in the biosynthesis of elaiophylin. Here, the molecular cloning, protein expression and purification, preliminary crystallization and crystallographic characterization of ElaGT are reported. The rod-shaped crystals belonged to space group P2 1 22, with unit-cell parameters a = 66.7, b = 131.7, c = 224.6 Å, α = 90, β = 90, γ = 90°. Data were collected to 2.9 Å resolution. A preliminary molecular-replacement solution implied the presence of two ElaGT molecules in the asymmetric unit

  13. Initial crystallographic studies of a small heat-shock protein from Xylella fastidiosa

    International Nuclear Information System (INIS)

    Tada, Susely F. S.; Saraiva, Antonio Marcos; Lorite, Gabriela S.; Rosselli-Murai, Luciana K.; Pelloso, Alexandre César; Santos, Marcelo Leite dos; Trivella, Daniela B. B.; Cotta, Mônica A.; Souza, Anete Pereira de; Aparicio, Ricardo

    2012-01-01

    Initial crystallographic studies of the X. fastidiosa small heat-shock protein HSP17.9 are reported. The ORF XF2234 in the Xylella fastidiosa genome was identified as encoding a small heat-shock protein of 17.9 kDa (HSP17.9). HSP17.9 was found as one of the proteins that are induced during X. fastidiosa proliferation and infection in citrus culture. Recombinant HSP17.9 was crystallized and surface atomic force microscopy experiments were conducted with the aim of better characterizing the HSP17.9 crystals. X-ray diffraction data were collected at 2.7 Å resolution. The crystal belonged to space group P4 3 22, with unit-cell parameters a = 68.90, b = 68.90, c = 72.51 Å, and is the first small heat-shock protein to crystallize in this space group

  14. Crystallographic considerations of the δ in equilibrium α displacive transformation in plutonium alloys

    International Nuclear Information System (INIS)

    Adler, P.H.; Olson, G.B.

    1986-01-01

    Determination of invariant-plane strain crystallographic solutions for martensitic transformation between the FCC δ and monoclinic α phases in plutonium alloys, using three possible lattice correspondences and 53 possible lattice-invariant shear systems, identifies the most probable δ-α lattice correspondence. The operative lattice-invariant shear systems are predicted by comparison of both shape strain magnitudes and computed interfacial energies. For δ → α transformation twinning on (001) [100]/sub α/ is favored, giving a (.817, .538, .208)/sub δ/ habit and a [.947, .269, .174]/sub δ/ shape strain of magnitude m 1 = .324. The α → δ transformation favors slip on (111) [101]/sub δ/, giving a (.255, .844, .471)/sub α/ habit and [.822, .466, .355]/sub α/ shape strain of magnitude m 1 = .417

  15. Vibrational algorithms for quantitative crystallographic analyses of hydroxyapatite-based biomaterials: I, theoretical foundations.

    Science.gov (United States)

    Pezzotti, Giuseppe; Zhu, Wenliang; Boffelli, Marco; Adachi, Tetsuya; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato

    2015-05-01

    The Raman spectroscopic method has quantitatively been applied to the analysis of local crystallographic orientation in both single-crystal hydroxyapatite and human teeth. Raman selection rules for all the vibrational modes of the hexagonal structure were expanded into explicit functions of Euler angles in space and six Raman tensor elements (RTE). A theoretical treatment has also been put forward according to the orientation distribution function (ODF) formalism, which allows one to resolve the statistical orientation patterns of the nm-sized hydroxyapatite crystallite comprised in the Raman microprobe. Close-form solutions could be obtained for the Euler angles and their statistical distributions resolved with respect to the direction of the average texture axis. Polarized Raman spectra from single-crystalline hydroxyapatite and textured polycrystalline (teeth enamel) samples were compared, and a validation of the proposed Raman method could be obtained through confirming the agreement between RTE values obtained from different samples.

  16. Purification, identification and preliminary crystallographic studies of a 2S albumin seed protein from Lens culinaris

    International Nuclear Information System (INIS)

    Gupta, Pankaj; Gaur, Vineet; Salunke, Dinakar M.

    2008-01-01

    A 2S albumin from L. culinaris was purified and crystallized and preliminary crystallographic studies were carried out. Lens culinaris (lentil) is a widely consumed high-protein-content leguminous crop. A 2S albumin protein (26.5 kDa) has been identified using NH 2 -terminal sequencing from a 90% ammonium sulfate saturation fraction of total L. culinaris seed protein extract. The NH 2 -terminal sequence shows very high homology to PA2, an allergy-related protein from Pisum sativum. The 2S albumin protein was purified using a combination of size-exclusion and ion-exchange chromatography. Crystals of the 2S seed albumin obtained using the hanging-drop vapour-diffusion method diffracted to 2.5 Å resolution and were indexed in space group P4 1 (or P4 3 ), with unit-cell parameters a = b = 78.6, c = 135.2 Å

  17. Purification, identification and preliminary crystallographic studies of Pru du amandin, an allergenic protein from Prunus dulcis

    International Nuclear Information System (INIS)

    Gaur, Vineet; Sethi, Dhruv K.; Salunke, Dinakar M.

    2007-01-01

    The purification, identification, crystallization and preliminary crystallographic studies of an allergy-related protein, Pru du amandin, from P. dulcis nuts are reported. Food allergies appear to be one of the foremost causes of hypersensitivity reactions. Nut allergies account for most food allergies and are often permanent. The 360 kDa hexameric protein Pru du amandin, a known allergen, was purified from almonds (Prunus dulcis) by ammonium sulfate fractionation and ion-exchange chromatography. The protein was identified by a BLAST homology search against the nonredundant sequence database. Pru du amandin belongs to the 11S legumin family of seed storage proteins characterized by the presence of a cupin motif. Crystals were obtained by the hanging-drop vapour-diffusion method. The crystals belong to space group P4 1 (or P4 3 ), with unit-cell parameters a = b = 150.7, c = 164.9 Å

  18. Transfer of olivine crystallographic orientation through a cycle of serpentinisation and dehydration

    Science.gov (United States)

    Dunkel, Kristina G.; Austrheim, Håkon; Ildefonse, Benoit; Jamtveit, Bjørn

    2017-08-01

    Our ability to decipher the mechanisms behind metamorphic transformation processes depends in a major way on the extent to which crystallographic and microstructural information is transferred from one stage to another. Within the Leka Ophiolite Complex in the Central Norwegian Caledonides, prograde olivine veins that formed by dehydration of serpentinite veins in dunites exhibit a characteristic distribution of microstructures: The outer part of the veins comprises coarse-grained olivine that forms an unusual, brick-like microstructure. The inner part of the veins, surrounding a central fault, is composed of fine-grained olivine. Where the fault movement included a dilational component, optically clear, equant olivine occurs in the centre. Electron backscatter diffraction mapping reveals that the vein olivine has inherited its crystallographic preferred orientation (CPO) from the olivine in the porphyroclastic host rock; however, misorientation is weaker and associated to different rotation axes. We propose that prograde olivine grew epitaxially on relics of mantle olivine and thereby acquired its CPO. Growth towards pre-existing microfractures along which serpentinisation had occurred led to straight grain boundaries and a brick-like microstructure in the veins. When dehydration embrittlement induced slip, a strong strain localisation on discrete fault planes prevented distortion of the CPO due to cataclastic deformation; grain size reduction did not significantly modify the olivine CPO. This illustrates how a CPO can be preserved though an entire metamorphic cycle, including hydration, dehydration, and deformation processes, and that the CPO and the microstructures (e.g. grain shape) of one phase do not necessarily record the same event.

  19. Crystallization and preliminary crystallographic analysis of l-asparaginase from Erwinia carotovora

    International Nuclear Information System (INIS)

    Wikman, Linnea E. K.; Krasotkina, Julya; Kuchumova, Anastasia; Sokolov, Nikolay N.; Papageorgiou, Anastassios C.

    2005-01-01

    Er. carotovoral-asparaginase, a potential antileukaemic agent, has been crystallized. Crystals diffract to 2.6 Å using a rotating-anode source and belong to space group P2 1 , with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. Bacterial l-asparaginases have been used as therapeutic agents in the treatment of acute childhood lymphoblastic leukaemia for over 30 y. However, their use is limited owing to the glutaminase activity of the administered enzymes, which results in serious side effects. In contrast, l-asparaginase from Erwinia carotovora exhibits low glutaminase activity at physiological concentrations of l-asparagine and l-glutamine in the blood. Recombinant Er. carotovoral-asparaginase was crystallized in the presence of l-glutamate by the hanging-drop vapour-diffusion method using 10 mg ml −1 purified enzyme, 16–18%(w/v) PEG 3350 and 0.2 M NaF. X-ray diffraction data were collected to 2.6 Å at 293 K using an in-house rotating-anode generator. The crystals belong to the monoclinic P2 1 space group, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. A molecular-replacement solution has been found and refinement is currently in progress. The crystal structure may provide leads towards protein-engineering efforts aimed at safer asparaginase administration in leukaemia treatment

  20. Macromolecular crystallographic results obtained using a 2048x2048 CCD detector at CHESS

    International Nuclear Information System (INIS)

    Thiel, D.J.; Ealick, S.E.; Tate, M.W.; Gruner, S.M.; Eikenberry, E.F.

    1996-01-01

    We present results of macromolecular crystallographic experiments performed at the Cornell High Energy Synchrotron Source (CHESS) with a new CCD-based detector. This detector, installed in January 1995, complements a 1024x1024 CCD detector that has been in continuous operation at CHESS since December 1993. The new detector is based on a 4-port, 2048x2048 pixel CCD that is directly coupled to a Gd 2 O 2 S:Tb phosphor by a 3:1 tapered fiber optic. The active area of the phosphor is a square 82 mm on an edge. The readout time is 7 seconds. In the standard mode of operation, the pixel size at the active area is 41 μm on the edge leading to the capability of resolving approximately 200 orders of diffraction across the detector face. The detector also operates in a 1024x1024 mode in which the pixel size is electronically increased by a factor of 4 in area resulting in smaller data files and faster detector readout but at the expense of spatial resolution. Most of the data that has been collected by this detector has been collected in this mode. Dozens of data sets have been collected by many experimenters using this detector at CHESS during the four month period from its installation until the start of the six-month down period of the storage ring. The capabilities of the detector will be illustrated with results from various crystallographic measurements including experiments in which the recorded diffraction patterns extend in resolution as far as 1 A. The results demonstrate that this detector is capable of collecting data of quality at least equal to that of imaging plates but, in many circumstances, with much greater beamline efficiency. copyright 1996 American Institute of Physics

  1. Crystallization and preliminary crystallographic analysis of l-asparaginase from Erwinia carotovora

    Energy Technology Data Exchange (ETDEWEB)

    Wikman, Linnea E. K. [Turku Centre for Biotechnology, University of Turku and Åbo Akademi University, Turku 20521 (Finland); Krasotkina, Julya; Kuchumova, Anastasia; Sokolov, Nikolay N. [Institute for Biomedical Chemistry, Russian Academy of Medical Sciences, 559-B, 10 Pogodinskay St, Moscow 119121 (Russian Federation); Papageorgiou, Anastassios C., E-mail: tassos.papageorgiou@btk.fi [Turku Centre for Biotechnology, University of Turku and Åbo Akademi University, Turku 20521 (Finland)

    2005-04-01

    Er. carotovoral-asparaginase, a potential antileukaemic agent, has been crystallized. Crystals diffract to 2.6 Å using a rotating-anode source and belong to space group P2{sub 1}, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. Bacterial l-asparaginases have been used as therapeutic agents in the treatment of acute childhood lymphoblastic leukaemia for over 30 y. However, their use is limited owing to the glutaminase activity of the administered enzymes, which results in serious side effects. In contrast, l-asparaginase from Erwinia carotovora exhibits low glutaminase activity at physiological concentrations of l-asparagine and l-glutamine in the blood. Recombinant Er. carotovoral-asparaginase was crystallized in the presence of l-glutamate by the hanging-drop vapour-diffusion method using 10 mg ml{sup −1} purified enzyme, 16–18%(w/v) PEG 3350 and 0.2 M NaF. X-ray diffraction data were collected to 2.6 Å at 293 K using an in-house rotating-anode generator. The crystals belong to the monoclinic P2{sub 1} space group, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. A molecular-replacement solution has been found and refinement is currently in progress. The crystal structure may provide leads towards protein-engineering efforts aimed at safer asparaginase administration in leukaemia treatment.

  2. Purification, crystallization and preliminary crystallographic analysis of human cystathionine β-synthase

    International Nuclear Information System (INIS)

    Oyenarte, Iker; Majtan, Tomas; Ereño, June; Corral-Rodríguez, María Angeles; Kraus, Jan P.; Martínez-Cruz, Luis Alfonso

    2012-01-01

    This article describes the crystallization and preliminary crystallographic analysis of a protein construct (hCBS 516–525 ) that contains the full-length cystathionine β-synthase from Homo sapiens (hCBS) and just lacks amino-acid residues 516–525. Human cystathionine β-synthase (CBS) is a pyridoxal-5′-phosphate-dependent hemeprotein, whose catalytic activity is regulated by S-adenosylmethionine. CBS catalyzes the β-replacement reaction of homocysteine (Hcy) with serine to yield cystathionine. CBS is a key regulator of plasma levels of the thrombogenic Hcy and deficiency in CBS is the single most common cause of homocystinuria, an inherited metabolic disorder of sulfur amino acids. The properties of CBS enzymes, such as domain organization, oligomerization degree or regulatory mechanisms, are not conserved across the eukaryotes. The current body of knowledge is insufficient to understand these differences and their impact on CBS function and physiology. To overcome this deficiency, we have addressed the crystallization and preliminary crystallographic analysis of a protein construct (hCBS 516–525 ) that contains the full-length CBS from Homo sapiens (hCBS) and just lacks amino-acid residues 516–525, which are located in a disordered loop. The human enzyme yielded crystals belonging to space group I222, with unit-cell parameters a = 124.98, b = 136.33, c = 169.83 Å and diffracting X-rays to a resolution of 3.0 Å. The crystal structure appears to contain two molecules in the asymmetric unit which presumably correspond to a dimeric form of the enzyme

  3. Dependence of Fracture Toughness on Crystallographic Orientation in Single-Crystalline Cubic (β) Silicon Carbide

    Energy Technology Data Exchange (ETDEWEB)

    Pharr, M.; Katoh, Y.; Bei, H.

    2006-01-01

    Along with other desirable properties, the ability of silicon carbide (SiC) to retain high strength after elevated temperature exposures to neutron irradiation renders it potentially applicable in fusion and advanced fission reactors. However, properties of the material such as room temperature fracture toughness must be thoroughly characterized prior to such practical applications. The objective of this work is to investigate the dependence of fracture toughness on crystallographic orientation for single-crystalline β-SiC. X-ray diffraction was first performed on the samples to determine the orientation of the crystal. Nanoindentation was used to determine a hardness of 39.1 and 35.2 GPa and elastic modulus of 474 and 446 GPa for the single-crystalline and polycrystalline samples, respectively. Additionally, crack lengths and indentation diagonals were measured via a Vickers micro-hardness indenter under a load of 100 gf for different crystallographic orientations with indentation diagonals aligned along fundamental cleavage planes. Upon examination of propagation direction of cracks, the cracks usually did not initiate and propagate from the corners of the indentation where the stresses are concentrated but instead from the indentation sides. Such cracks clearly moved along the {1 1 0} family of planes (previously determined to be preferred cleavage plane), demonstrating that the fracture toughness of SiC is comparatively so much lower along this set of planes that the lower energy required to cleave along this plane overpowers the stress-concentration at indentation corners. Additionally, fracture toughness in the <1 1 0> direction was 1.84 MPa·m1/2, lower than the 3.46 MPa·m1/2 measured for polycrystalline SiC (which can serve as an average of a spectrum of orientations), further demonstrating that single-crystalline β-SiC has a strong fracture toughness anisotropy.

  4. Modeling the effects of ion dose and crystallographic symmetry on the morphological evolution of embedded precipitates under thermal annealing

    International Nuclear Information System (INIS)

    Li, Kun-Dar

    2014-01-01

    Highlights: •We model the faceted precipitates formation by post-implantation annealing. •The anisotropic interfacial energy and diffusion kinetics play crucial roles. •The evolutions of faceted precipitates, including Ostwald ripening, are revealed. •The mechanism of the nucleation and growth is based on the atomic diffusion. •The effects of ion dose and crystallographic symmetry are also investigated. -- Abstract: Thermal annealing is one of the most common techniques to synthesize embedded precipitates by ion implantation process. In this study, an anisotropic phase field model is presented to investigate the effects of ion dose and crystallographic symmetry on the morphological formation and evolution of embedded precipitates during post-implantation thermal annealing process. This theoretical model provides an efficient numerical approach to understand the phenomenon of faceted precipitates formation by ion implantation. As a theoretical analysis, the interfacial energy and diffusion kinetics play prominent roles in the mechanism of atomic diffusion for the precipitates formation. With a low ion dose, faceted precipitates are developed by virtue of the anisotropic interfacial energy. As an increase of ion dose, connected precipitates with crystallographic characters on the edge are appeared. For a high ion dose, labyrinth-like nanostructures of precipitates are produced and the characteristic morphology of crystallographic symmetry becomes faint. These simulation results for the morphological evolutions of embedded precipitates by ion implantation are corresponded with many experimental observations in the literatures. The quantitative analyses of the simulations are also well described the consequence of precipitates formation under different conditions

  5. On the retrieval of crystallographic information from atom probe microscopy data via signal mapping from the detector coordinate space.

    Science.gov (United States)

    Wallace, Nathan D; Ceguerra, Anna V; Breen, Andrew J; Ringer, Simon P

    2018-06-01

    Atom probe tomography is a powerful microscopy technique capable of reconstructing the 3D position and chemical identity of millions of atoms within engineering materials, at the atomic level. Crystallographic information contained within the data is particularly valuable for the purposes of reconstruction calibration and grain boundary analysis. Typically, analysing this data is a manual, time-consuming and error prone process. In many cases, the crystallographic signal is so weak that it is difficult to detect at all. In this study, a new automated signal processing methodology is demonstrated. We use the affine properties of the detector coordinate space, or the 'detector stack', as the basis for our calculations. The methodological framework and the visualisation tools are shown to be superior to the standard method of crystallographic pole visualisation directly from field evaporation images and there is no requirement for iterations between a full real-space initial tomographic reconstruction and the detector stack. The mapping approaches are demonstrated for aluminium, tungsten, magnesium and molybdenum. Implications for reconstruction calibration, accuracy of crystallographic measurements, reliability and repeatability are discussed. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. Oxide nanoparticles in an Al-alloyed oxide dispersion strengthened steel: crystallographic structure and interface with ferrite matrix

    DEFF Research Database (Denmark)

    Zhang, Zhenbo; Pantleon, Wolfgang

    2017-01-01

    Oxide nanoparticles are quintessential for ensuring the extraordinary properties of oxide dispersion strengthened (ODS) steels. In this study, the crystallographic structure of oxide nanoparticles, and their interface with the ferritic steel matrix in an Al-alloyed ODS steel, i.e. PM2000, were...

  7. Independence in appearance

    DEFF Research Database (Denmark)

    Warming-Rasmussen, Bent; Quick, Reiner; Liempd, Dennis van

    2011-01-01

    In the wake of the financial crisis, the EU Commission has published a Green Paper on the future role of the audit function in Europe. The Green Paper lists a number of proposals for tighter rules for audits and auditors in order to contribute to stabilizing the financial system. The present...... article presents research contributions to the question whether the auditor is to continue to provide both audit and non-audit services (NAS) to an audit client. Research results show that this double function for the same audit client is a problem for stakeholders' confidence in auditor independence...

  8. Cloning, expression, purification and initial crystallographic studies of UbiG: a methyltransferase involved in ubiquinone biosynthesis in Escherichia coli

    International Nuclear Information System (INIS)

    Costa, M.A.F.; Magalhaes, R.D.; Nagem, R.A.P.; Ferreira-Junior, J.R.; Barros, M.H.

    2012-01-01

    Full text: Ubiquinone is a molecule that functions as an electron carrier in the respiratory chain in living organisms. Some clinical phenotypes, including, encephalomyopathy, has been associated with ubiquinone deficiency, raising the interest in the biosynthetic pathway of this molecule. This pathway was proposed mainly from the results of the genetic analysis of mutants of E. coli. UbiG is a methyltransferase involved in ubiquinone biosynthesis in E. coli. In this work we have cloned, expressed, purified and made initial crystallographic assessments of UbiG for later determination of its three-dimensional structure. The gene encoding UbiG was amplified from E. coli genomic DNA by polymerase chain reaction. The 753 bases pairs amplicon was inserted into the expression plasmid pMCSG7 by ligation independent cloning system and transformed into BL21(DE3) E. coli strain. The expression of UbiG, verified by SDS polyacrylamide gel, showed a protein of approximately 29kDa after IPTG induction. The recombinant UbiG, in the soluble fraction of the cellular lysate, was purified by affinity chromatography and the molecular weight of recombinant UbiG of approximately 29 kDa was confirmed by mass spectrometry. After removal of His-tag by TEV protease, another affinity chromatography was performed and UbiG, without His-tag, was observed in flow-through fraction. In Size-Exclusion Chromatography (SEC), the recombinant UbiG showed a unique peak with correct molecular weight of a monomer. Analysis of CD indicated that recombinant UbiG has 31,80% of alpha helix at 20 deg C and DLS showed that 70.9% of the sample is still monomeric in solution even five days after purification. Initial crystallization studies were performed with Crystal Screen 1 and Crystal Screen 2 from Hampton Research. Needle-shaped microcrystals of UbiG were obtained using a precipitant solution consisting of 0,1M lithium sulfate, 0,1M Tris pH 7,5 and 30% w/v polyethylene glycol 4,000. (author)

  9. Cloning, expression, purification and initial crystallographic studies of UbiG: a methyltransferase involved in ubiquinone biosynthesis in Escherichia coli

    Energy Technology Data Exchange (ETDEWEB)

    Costa, M.A.F.; Magalhaes, R.D.; Nagem, R.A.P. [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil); Ferreira-Junior, J.R.; Barros, M.H. [Universidade de Sao Paulo (USP), SP (Brazil)

    2012-07-01

    Full text: Ubiquinone is a molecule that functions as an electron carrier in the respiratory chain in living organisms. Some clinical phenotypes, including, encephalomyopathy, has been associated with ubiquinone deficiency, raising the interest in the biosynthetic pathway of this molecule. This pathway was proposed mainly from the results of the genetic analysis of mutants of E. coli. UbiG is a methyltransferase involved in ubiquinone biosynthesis in E. coli. In this work we have cloned, expressed, purified and made initial crystallographic assessments of UbiG for later determination of its three-dimensional structure. The gene encoding UbiG was amplified from E. coli genomic DNA by polymerase chain reaction. The 753 bases pairs amplicon was inserted into the expression plasmid pMCSG7 by ligation independent cloning system and transformed into BL21(DE3) E. coli strain. The expression of UbiG, verified by SDS polyacrylamide gel, showed a protein of approximately 29kDa after IPTG induction. The recombinant UbiG, in the soluble fraction of the cellular lysate, was purified by affinity chromatography and the molecular weight of recombinant UbiG of approximately 29 kDa was confirmed by mass spectrometry. After removal of His-tag by TEV protease, another affinity chromatography was performed and UbiG, without His-tag, was observed in flow-through fraction. In Size-Exclusion Chromatography (SEC), the recombinant UbiG showed a unique peak with correct molecular weight of a monomer. Analysis of CD indicated that recombinant UbiG has 31,80% of alpha helix at 20 deg C and DLS showed that 70.9% of the sample is still monomeric in solution even five days after purification. Initial crystallization studies were performed with Crystal Screen 1 and Crystal Screen 2 from Hampton Research. Needle-shaped microcrystals of UbiG were obtained using a precipitant solution consisting of 0,1M lithium sulfate, 0,1M Tris pH 7,5 and 30% w/v polyethylene glycol 4,000. (author)

  10. Crystallographic orientation study of silicon steels using X-ray diffraction, electrons diffraction and the Etch Pit method

    International Nuclear Information System (INIS)

    Santos, Hamilta de Oliveira

    1999-01-01

    The aim of the present study is the microstructural and crystallographic orientation of Fe-3%Si steel. The silicon steel shows good electrical properties and it is used in the nuclear and electrical power fields. The studied steel was supplied by Cia. Acos Especiais Itabira S/A - ACESITA. The material was received in the hot compressed condition, in one or two passes. The hot compressing temperatures used were 900, 1000 and 1100 deg C with soaking times ranging from 32 to 470 s. The material preferential crystallographic orientation was evaluated in every grain of the samples. The characterization techniques used were: scanning electron microscopy (SEM) using the etch pit method; X ray diffraction using the Laue back-reflection method; orientation imaging microscopy (OIM). Microstructural characterization in terms of grain size measurement and mean number of grains in the sample were also undertaken. The Laue method was found an easy technique to access crystallographic orientation of this work polycrystalline samples 2.5 mm average grain size. This was due to the inability to focus the X-rays on a single grain of the material. The scanning electron microscopy showed microcavities left by the etch pit method, which allowed the observation of the crystallographic orientation of each grain from the samples. No conclusive grain crystallographic orientation was possible to obtain by the OIM technique due to the non-existing rolling direction. A more extensive work with the OIM technique must be undertaken on the Fe-3%Si with oriented grains and non oriented grains. (author)

  11. The importance of board independence

    NARCIS (Netherlands)

    Zijl, N.J.M.

    2012-01-01

    Although the attributed importance of board independence is high, a clear definition of independence does not exist. Furthermore, the aim and consequences of independence are the subject of discussion and empirical evidence about the impact of independence is weak and disputable. Despite this lack

  12. Autonomy, Independence, Inclusion

    Directory of Open Access Journals (Sweden)

    Filippo Angelucci

    2015-04-01

    Full Text Available The living environment must not only meet the primary needs of living, but also the expectations of improvement of life and social relations and people’s work. The need for a living environment that responds to the needs of users with their different abilities, outside of standardizations, is increasingly felt as autonomy, independence and well-being are the result of real usability and adaptability of the spaces. The project to improve the inclusivity of living space and to promote the rehabilitation of fragile users need to be characterized as an interdisciplinary process in which the integration of specialized contributions leads to adaptive customization of space solutions and technological that evolve with the changing needs, functional capacities and abilities of individuals.

  13. Crystallization and preliminary crystallographic studies of the W2 domain of Drosophila melanogaster eukaryotic translation initiation factor 5C domain-containing protein

    International Nuclear Information System (INIS)

    Zhao, Hui; Wang, Hong; Liu, Huihui; Teng, Maikun; Li, Xu

    2012-01-01

    The crystallization and preliminary crystallographic studies of the carboxy-terminal domain of D. melanogaster eukaryotic translation initiation factor 5C domain-containing protein are reported. The Drosophila melanogaster eukaryotic translation initiation factor 5C domain-containing protein (ECP) is composed of two independently folded domains which belong to the basic leucine-zipper and W2 domain-containing protein (BZW) family. Based on the sequence similarity between the C-terminal W2 domain of ECP and some eukaryotic translation initiation factors (such as eIF2B∊, eIF4γ, eIF5 etc.), ECP has been speculated to participate in the translation initiation process. Structural information on the C-terminal W2 domain of ECP would be helpful in understanding the specific cellular function of this protein. Here, the W2 domain of ECP was expressed and crystallized. Crystals grown by the hanging-drop vapour-diffusion method diffracted to 2.70 Å resolution and belonged to space group I4, with unit-cell parameters a = b = 81.05, c = 57.44 Å. The Matthews coefficient suggested that there was one molecule per asymmetric unit in the crystal

  14. A crystallographic and spectroscopic study of crystal sites in the 'spinel' structure; Etude cristallographique et spectroscopique des sites cristallins dans la structure 'spinelle'

    Energy Technology Data Exchange (ETDEWEB)

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

    1967-06-15

    A crystallographic study on magnesium aluminates led to the determination of crystal site average distortion. A spectroscopic study of transition elements doped spinels gave the position of the doping element in tetrahedral (A) or octahedral (B) sites, and the local distortion of the latter. The comparison of average and local parameters points to differences in the behaviour of doping elements and shows the size of (A) sites are independent of the host crystal composition while the average size of (B) sites varies with the composition. (author) [French] Une etude cristallographique des aluminates de magnesium a permis de determiner la deformation moyenne des sites cristallins. Une etude spectroscopique des aluminates de magnesium dopes avec des elements de transition a permis de localiser les dopants entre les sites tetraedriques (A) et octaedriques (B) et d'etudier la deformation locale de ces sites. La comparaison entre les parametres moyens et locaux a caracterise le comportement du dopant et montre que les dimensions des sites (A) sont independantes de la composition de la matrice, alors que les caracteristiques geometriques moyennes des sites (B) varient continument avec la composition. (auteur)

  15. Influence of crystallographic texture in X70 pipeline steels on toughness anisotropy and delamination

    Science.gov (United States)

    Al-Jabr, Haytham M.

    The effects of microstructure and crystallographic texture in four commercially-produced API X70 pipeline steels and their relation to planar anisotropy of toughness and delamination were evaluated. The experimental steels were processed through either a hot strip mill, a Steckel mill, or a compact strip mill. Different processing routes were selected to obtain plates with potential variations in the microstructure and anisotropic characteristics. Tensile and Charpy impact testing were used to evaluate the mechanical properties in three orientations: longitudinal (L), transverse (T) and diagonal (D) with respect to the rolling direction to evaluate mechanical property anisotropy. The yield and tensile strengths were higher in the T orientation and toughness was lower in the D orientation for all plates. Delamination was observed in some of the ductile fracture surfaces of the impact samples. To further study the splitting behavior and effects on impact toughness, a modified impact test (MCVN) specimen with side grooves was designed to intensify induced stresses parallel to the notch root and thus facilitate evaluation of delamination. Scanning electron microscopy combined with electron backscattered diffraction (EBSD) were used to evaluate the grain size, microstructural constituents, and crystallographic texture to determine the factors leading to delamination and the anisotropy in toughness. The ferrite grain size is mainly responsible for the differences in DBTTs between the L and T orientations. The higher DBTT in the D orientation observed in pipeline steels is attributed to crystallographic texture. The higher DBTT in the D direction is due to the higher volume fraction of grains having their {100} planes parallel or close to the primary fracture plane for the D orientation. An equation based on a new "brittleness parameter," based on an assessment of grain orientations based on EBSD data, was developed to predict the changes in DBTTs with respect to sample

  16. Lessons from independence

    International Nuclear Information System (INIS)

    Hauptfuhrer, R.R.

    1990-01-01

    The recent history of Oryx provides invaluable lessons for those who plan future energy strategies, relates the author of this paper. When Oryx became an independent oil and gas company, its reserves were declining, its stock was selling below asset values, and the price of oil seemed stuck below $15 per barrel. The message from Oryx management to Oryx employees was: We are in charge of our own destiny. We are about to create our own future. Oryx had developed a new, positive corporate culture and the corporate credit required for growth. This paper points to two basic principles that have guided the metamorphosis in Oryx's performance. The first objective was to improve operational efficiency and to identify the right performance indicators to measure this improvement. It states that the most critical performance indicator for an exploration and production company must be replacement and expansion of reserves at a competitive replacement cost. Oryx has cut its finding costs from $12 to $5 per barrel, while the BP acquisition provided proven reserves at a cost of only $4 per barrel. Another performance indicator measures Oryx's standing in the financial markets

  17. Independents' group posts loss

    International Nuclear Information System (INIS)

    Sanders, V.; Price, R.B.

    1992-01-01

    Low oil gas prices and special charges caused the group of 50 U.S. independent producers Oil and Gas Journal tracks to post a combined loss in first half 1992. The group logged a net loss of $53 million in the first half compared with net earnings of $354 million in first half 1991, when higher oil prices during the Persian Gulf crisis buoyed earnings in spite of crude oil and natural gas production declines. The combined loss in the first half follows a 45% drop in the group's earnings in 1991 and compares with the OGJ group of integrated oil companies whose first half 1992 income fell 47% from the prior year. Special charges, generally related to asset writedowns, accounted for most of the almost $560 million in losses posted by about the third of the group. Nerco Oil and Gas Inc., Vancouver, Wash., alone accounted for almost half that total with charges related to an asset writedown of $238 million in the first quarter. Despite the poor first half performance, the outlook is bright for sharply improved group earnings in the second half, assuming reasonably healthy oil and gas prices and increased production resulting from acquisitions and in response to those prices

  18. PPARγ-Independent Mechanism

    Directory of Open Access Journals (Sweden)

    Christopher M. Hogan

    2011-01-01

    Full Text Available Acute and chronic lung inflammation is associated with numerous important disease pathologies including asthma, chronic obstructive pulmonary disease and silicosis. Lung fibroblasts are a novel and important target of anti-inflammatory therapy, as they orchestrate, respond to, and amplify inflammatory cascades and are the key cell in the pathogenesis of lung fibrosis. Peroxisome proliferator-activated receptor gamma (PPARγ ligands are small molecules that induce anti-inflammatory responses in a variety of tissues. Here, we report for the first time that PPARγ ligands have potent anti-inflammatory effects on human lung fibroblasts. 2-cyano-3, 12-dioxoolean-1, 9-dien-28-oic acid (CDDO and 15-deoxy-Δ12,14-prostaglandin J2 (15d-PGJ2 inhibit production of the inflammatory mediators interleukin-6 (IL-6, monocyte chemoattractant protein-1 (MCP-1, COX-2, and prostaglandin (PGE2 in primary human lung fibroblasts stimulated with either IL-1β or silica. The anti-inflammatory properties of these molecules are not blocked by the PPARγ antagonist GW9662 and thus are largely PPARγ independent. However, they are dependent on the presence of an electrophilic carbon. CDDO and 15d-PGJ2, but not rosiglitazone, inhibited NF-κB activity. These results demonstrate that CDDO and 15d-PGJ2 are potent attenuators of proinflammatory responses in lung fibroblasts and suggest that these molecules should be explored as the basis for novel, targeted anti-inflammatory therapies in the lung and other organs.

  19. Crystallographic features of poly(vinylidene fluoride) film upon an attractive substrate of KBr.

    Science.gov (United States)

    Huang, Rui; Wang, Gang; Guo, Shuo; Wang, Ke; Fu, Qiang

    2017-10-18

    Among all the polymorphs of poly(vinylidene fluoride) (PVDF), the polar γ-form possesses the highest melting point and electrical breakdown strength as well as the strongest solvent and irradiation resistance, which are beneficial for the durability of PVDF products. Since the γ-form is neither kinetically favorable nor the most thermodynamically stable, it is still difficult to attain the exclusive γ-polymorph, particularly in the case of neat PVDF. In this study, the melt isothermal crystallization of PVDF films was carried out between two KBr wafers. Owing to the characteristics of KBr wafer, including no IR absorbance and high optical transmittance, the crystallographic features originating from the KBr substrate can be conveniently elucidated through the in situ inspected techniques of FTIR and PLM. The KBr wafers significantly accelerated the crystallization kinetics of α-crystals, and then readily triggered the solid-state α- to γ-transformation of the pre-formed α-spherulites, resulting in a 10 μm-thick, neat PVDF film with an absolute crystallinity of 35% and a relative γ fraction as high as 94%. When the film thickness was increased to 40 μm, the crystallization rate of the α-form was still rapid, but the solid-state transformation was not appreciable. These interesting crystallographic phenomena are attributed to the existence of ion-dipole interaction between the -CF 2 or -CH 2 of PVDF chains and the surface of KBr wafer. Unlike most traditional substrate-dominated crystallizations that prevail in a surface epitaxy manner, in which the target films are of ultra-thin thickness (of the order of 10 nm), the ion-dipole interaction promotes the effective thickness to a ten micron level, which enables its production and application at scalable level. Moreover, the triggering of α- to γ-transformation via external fields could be an alternative for achieving the γ-dominant PVDF products, particularly when the introduction of external additives is

  20. Commonwealth of (Independent States

    Directory of Open Access Journals (Sweden)

    Vrućinić Dušan

    2013-01-01

    Full Text Available Following the stages from the establishment itself to the present day of the functioning of such a specific regional organization as the Commonwealth of Independent States (CIS, the article seeks to further explain the meaning of its existence, efficiency and functioning. The CIS was created in order to make the dissolution of a major world super-power, which throughout the 20th century together with the USA defined the bipolar world, as painless as possible, especially for the new countries and its nationally and ethnically diverse population. During the early years after the dissolution of the USSR, the CIS played a major role in a more flexible and less severe dissolution of the Soviet empire, alleviating the consequences for its people. A more efficient functioning among the republics in all fields was also one of the tasks of the Commonwealth, to which it was devoted to the extent which was permitted by the then, not too favourable circumstances. Difficult years of economic crisis did not allow the CIS to mutually integrate its members as much as possible on the economy level. Thanks to the economic recovery of the post-Soviet states in the early 21st century, the Commonwealth has also been transformed, reformed, and renewed, and all this in order to achieve better and more fruitful cooperation between the members. The CIS may serve as a proper example of how the former Soviet Union states are inextricably linked by social, security-political, economic, cultural, communication-transport, and other ties, thanks to the centuries-long existence of the peoples of these states in this area, despite both internal and external factors which occasionally, but temporarily halt the post-Soviet integration. Mathematically expressed, the CIS members are naturally predisposed, to be reciprocally depended on each other, just as they also have the capacity for successful cooperation in the future times and epochs brought on by the modern world.

  1. Media independence and dividend policy

    DEFF Research Database (Denmark)

    Farooq, Omar; Dandoune, Salma

    2012-01-01

    independence and dividend policies in emerging markets. Using a dataset from twenty three emerging markets, we show a significantly negative relationship between dividend policies (payout ratio and decision to pay dividend) and media independence. We argue that independent media reduces information asymmetries...... for stock market participants. Consequently, stock market participants in emerging markets with more independent media do not demand as high and as much dividends as their counterparts in emerging markets with less independent media. We also show that press independence is more important in defining......Can media pressurize managers to disgorge excess cash to shareholders? Do firms in countries with more independent media follow different dividend policies than firms with less independent media? This paper seeks to answer these questions and aims to document the relationship between media...

  2. Challenges in quantitative crystallographic characterization of 3D thin films by ACOM-TEM.

    Science.gov (United States)

    Kobler, A; Kübel, C

    2017-02-01

    Automated crystal orientation mapping for transmission electron microscopy (ACOM-TEM) has become an easy to use method for the investigation of crystalline materials and complements other TEM methods by adding local crystallographic information over large areas. It fills the gap between high resolution electron microscopy and electron back scatter diffraction in terms of spatial resolution. Recent investigations showed that spot diffraction ACOM-TEM is a quantitative method with respect to sample parameters like grain size, twin density, orientation density and others. It can even be used in combination with in-situ tensile or thermal testing. However, there are limitations of the current method. In this paper we discuss some of the challenges and discuss solutions, e.g. we present an ambiguity filter that reduces the number of pixels with a '180° ambiguity problem'. For that an ACOM-TEM tilt series of nanocrystalline Pd thin films with overlapping crystallites was acquired and analyzed. Copyright © 2017. Published by Elsevier B.V.

  3. Crystallization and preliminary crystallographic study of carnosinase CN2 from mice

    Energy Technology Data Exchange (ETDEWEB)

    Yamashita, Tetsuo; Unno, Hideaki; Ujita, Sayuri; Otani, Hiroto; Okumura, Nobuaki; Hashida-Okumura, Akiko; Nagai, Katsuya; Kusunoki, Masami, E-mail: kusunoki@protein.osaka-u.ac.jp [Institute for Protein Research, Osaka University, 3-2 Yamada-oka, Suita, Osaka 565-0871 (Japan)

    2006-10-01

    Mouse carnosinase was crystallized in complex with Zn{sup 2+} or Mn{sup 2+} and the complexes are undergoing structure determination by the MAD method. Mammalian tissues contain several histidine-containing dipeptides, of which l-carnosine is the best characterized and is found in various tissues including the brain and skeletal muscles. However, the mechanism for its biosynthesis and degradation have not yet been fully elucidated. Crystallographic study of carnosinase CN2 from mouse has been undertaken in order to understand its enzymatic mechanism from a structural viewpoint. CN2 was crystallized by the hanging-drop vapour-diffusion technique using PEG 3350 as a precipitant. Crystals were obtained in complex with either Mn{sup 2+} or Zn{sup 2+}. Both crystals of CN2 belong to the monoclinic space group P2{sub 1} and have almost identical unit-cell parameters (a = 54.41, b = 199.77, c = 55.49 Å, β = 118.52° for the Zn{sup 2+} complex crystals). Diffraction data were collected to 1.7 and 2.3 Å for Zn{sup 2+} and Mn{sup 2+} complex crystals, respectively, using synchrotron radiation. Structure determination is ongoing using the multiple-wavelength anomalous diffraction (MAD) method.

  4. Crystallization and preliminary crystallographic study of carnosinase CN2 from mice

    International Nuclear Information System (INIS)

    Yamashita, Tetsuo; Unno, Hideaki; Ujita, Sayuri; Otani, Hiroto; Okumura, Nobuaki; Hashida-Okumura, Akiko; Nagai, Katsuya; Kusunoki, Masami

    2006-01-01

    Mouse carnosinase was crystallized in complex with Zn 2+ or Mn 2+ and the complexes are undergoing structure determination by the MAD method. Mammalian tissues contain several histidine-containing dipeptides, of which l-carnosine is the best characterized and is found in various tissues including the brain and skeletal muscles. However, the mechanism for its biosynthesis and degradation have not yet been fully elucidated. Crystallographic study of carnosinase CN2 from mouse has been undertaken in order to understand its enzymatic mechanism from a structural viewpoint. CN2 was crystallized by the hanging-drop vapour-diffusion technique using PEG 3350 as a precipitant. Crystals were obtained in complex with either Mn 2+ or Zn 2+ . Both crystals of CN2 belong to the monoclinic space group P2 1 and have almost identical unit-cell parameters (a = 54.41, b = 199.77, c = 55.49 Å, β = 118.52° for the Zn 2+ complex crystals). Diffraction data were collected to 1.7 and 2.3 Å for Zn 2+ and Mn 2+ complex crystals, respectively, using synchrotron radiation. Structure determination is ongoing using the multiple-wavelength anomalous diffraction (MAD) method

  5. Challenges in quantitative crystallographic characterization of 3D thin films by ACOM-TEM

    Energy Technology Data Exchange (ETDEWEB)

    Kobler, A. [Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen (Germany); Kübel, C., E-mail: christian.kuebel@kit.edu [Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen (Germany)

    2017-02-15

    Automated crystal orientation mapping for transmission electron microscopy (ACOM-TEM) has become an easy to use method for the investigation of crystalline materials and complements other TEM methods by adding local crystallographic information over large areas. It fills the gap between high resolution electron microscopy and electron back scatter diffraction in terms of spatial resolution. Recent investigations showed that spot diffraction ACOM-TEM is a quantitative method with respect to sample parameters like grain size, twin density, orientation density and others. It can even be used in combination with in-situ tensile or thermal testing. However, there are limitations of the current method. In this paper we discuss some of the challenges and discuss solutions, e.g. we present an ambiguity filter that reduces the number of pixels with a ‘180° ambiguity problem’. For that an ACOM-TEM tilt series of nanocrystalline Pd thin films with overlapping crystallites was acquired and analyzed. - Highlights: • Tilt series of nanocrystalline Pd thin films. • Quantitative ACOM-TEM data processing, including a rotation map of crystallites. • Noise filter for orientation data: Ambiguity Filter and min. distance filter.

  6. Crystallization, diffraction data collection and preliminary crystallographic analysis of DING protein from Pseudomonas fluorescens

    International Nuclear Information System (INIS)

    Moniot, Sebastien; Elias, Mikael; Kim, Donghyo; Scott, Ken; Chabriere, Eric

    2007-01-01

    Crystallization of DING protein from P. fluorescens is reported. A complete data set was collected to 1.43 Å resolution. PfluDING is a phosphate-binding protein expressed in Pseudomonas fluorescens. This protein is clearly distinct from the bacterial ABC transporter soluble phosphate-binding protein PstS and is more homologous to eukaryotic DING proteins. Interestingly, bacterial DING proteins have only been detected in certain Pseudomonas species. Although DING proteins seem to be ubiquitous in eukaryotes, they are systematically absent from eukaryotic genomic databases and thus are still quite mysterious and poorly characterized. PfluDING displays mitogenic activity towards human cells and binds various ligands such as inorganic phosphate, pyrophosphate, nucleotide triphosphates and cotinine. Here, the crystallization of PfluDING is reported in a monoclinic space group (P2 1 ), with typical unit-cell parameters a = 36.7, b = 123.7, c = 40.8 Å, α = 90, β = 116.7, γ = 90°. Preliminary crystallographic analysis reveals good diffraction quality for these crystals and a 1.43 Å resolution data set has been collected

  7. Contribution to the crystallographic study of the uranium-oxygenated system

    International Nuclear Information System (INIS)

    Perio, P.

    1955-04-01

    Three uranium oxides, UO 2 , U 3 O 8 and UO 3 are known since a long time. The existence of a fourth, U 2 O 5 , is discussed. The mechanisms of decomposition between UO 3 and U 3 O 8 have even some shadow zones. The aim of this report is the study of the phase relations in an uranium - oxygen system, from the metal until UO 3 . We considered, on the one hand, the equilibrium relations, what should result in a diagram of phases in pressures and temperatures, on the other hand, the transformations bringing one oxide to the other, often by a continuous way and through intermediate of metastable phases. The introduction of the temperature and the consideration of the kinetics effects have permitted to raise the ambiguities. We adopted, to facilitate the presentation of the results, a partition a few arbitrary but convenient, in three chapters,: I - experimental Techniques II - Crystallographic species between U and UO 3 . III - Kinetic of oxidisation of UO 2 . (M.B.) [fr

  8. Expression, purification, crystallization and preliminary crystallographic analysis of the proliferation-associated protein Ebp1

    Energy Technology Data Exchange (ETDEWEB)

    Kowalinski, Eva; Bange, Gert; Wild, Klemens; Sinning, Irmgard, E-mail: irmi.sinning@bzh.uni-heidelberg.de [Heidelberg University Biochemistry Center, INF 328, D-69120 Heidelberg (Germany)

    2007-09-01

    Preliminary X-ray analysis of the proliferation-associated protein Ebp1 from Homo sapiens is provided. ErbB-3-binding protein 1 (Ebp1) is a member of the family of proliferation-associated 2G4 proteins (PA2G4s) and plays a role in cellular growth and differentiation. Ligand-induced activation of the transmembrane receptor ErbB3 leads to dissociation of Ebp1 from the receptor in a phosphorylation-dependent manner. The non-associated protein is involved in transcriptional and translational regulation in the cell. Here, the overexpression, purification, crystallization and preliminary crystallographic studies of Ebp1 from Homo sapiens are reported. Initially observed crystals were improved by serial seeding to single crystals suitable for data collection. The optimized crystals belong to the tetragonal space group P4{sub 1}2{sub 1}2 or P4{sub 3}2{sub 1}2 and diffracted to a resolution of 1.6 Å.

  9. Purification, crystallization and preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from Leptospira interrogans

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xu; Huang, Hua [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Song, Xiaomin [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Wang, Yanli; Xu, Hang [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Teng, Maikun [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Gong, Weimin, E-mail: wgong@sun5.ibp.ac.cn [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China)

    2006-12-01

    Preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from L. interrogans. 2-Dehydro-3-deoxygalactarate (DDG) aldolase is a member of the class II aldolase family and plays an important role in the pyruvate-metabolism pathway, catalyzing the reversible aldol cleavage of DDG to pyruvate and tartronic semialdehyde. As it is a potential novel antibiotic target, it is necessary to elucidate the catalytic mechanism of DDG aldolase. To determine the crystal structure, crystals of DDG aldolase from Leptospira interrogans were obtained by the hanging-drop vapour-diffusion method. The crystals diffracted to 2.2 Å resolution using a Cu Kα rotating-anode X-ray source. The crystal belonged to space group C2, with unit-cell parameters a = 293.5, b = 125.6, c = 87.6 Å, β = 100.9°. The V{sub M} is calculated to be 2.4 Å{sup 3} Da{sup −1}, assuming there to be 12 protein molecules in the asymmetric unit.

  10. Connection of crystallographic texture with anisotropy of yield strength of titanium alloy sheets

    International Nuclear Information System (INIS)

    Serebryannyj, V.N.; Koknaev, R.G.

    1983-01-01

    Using the programs developed in FORTRAN-4 algorithmic language for the ES-1022 computer the contribution of crystallographic texture to the anisotropy of yield strength in the sheet plane for warm-rolled sheets of α-titanium alloys VT1 and VT5-1, is evaluated. It is established, that experimental and calculation data for the sheet of VT1-0 agree satisfactorily in the angle range phi 40 deg the value anti M (phi) exceeds the experimental values σsub(0.2)(phi./σsub(0.2)(0). The results obtained for the sheet of the VT5-1 alloy show, that calculation and experimental data agree well for narrow angles (phi <= 60 deg) and at wider angles the values anti M(phi) exceed the values σsub(0.2)(phi)/σsub(0.2)(0). Calculation and experimental curves for the VT5-1 alloy on the whole agree better than for the VT1-0 one

  11. Development of triple scale finite element analyses based on crystallographic homogenization methods

    International Nuclear Information System (INIS)

    Nakamachi, Eiji

    2004-01-01

    Crystallographic homogenization procedure is implemented in the piezoelectric and elastic-crystalline plastic finite element (FE) code to assess its macro-continuum properties of piezoelectric ceramics and BCC and FCC sheet metals. Triple scale hierarchical structure consists of an atom cluster, a crystal aggregation and a macro- continuum. In this paper, we focus to discuss a triple scale numerical analysis for piezoelectric material, and apply to assess a macro-continuum material property. At first, we calculate material properties of Perovskite crystal of piezoelectric material, XYO3 (such as BaTiO3 and PbTiO3) by employing ab-initio molecular analysis code CASTEP. Next, measured results of SEM and EBSD observations of crystal orientation distributions, shapes and boundaries of a real material (BaTiO3) are employed to define an inhomogeneity of crystal aggregation, which corresponds to a unit cell of micro-structure, and satisfies the periodicity condition. This procedure is featured as a first scaling up from the molecular to the crystal aggregation. Finally, the conventional homogenization procedure is implemented in FE code to evaluate a macro-continuum property. This final procedure is featured as a second scaling up from the crystal aggregation (unit cell) to macro-continuum. This triple scale analysis is applied to design piezoelectric ceramic and finds an optimum crystal orientation distribution, in which a macroscopic piezoelectric constant d33 has a maximum value

  12. Analysis of elastic strain and crystallographic texture in poled rhombohedral PZT ceramics

    International Nuclear Information System (INIS)

    Hall, D.A.; Steuwer, A.; Cherdhirunkorn, B.; Mori, T.; Withers, P.J.

    2006-01-01

    The elastic strain and crystallographic texture of a rhombohedral lead zirconate titanate ceramic have been characterised in the remanent state, after poling, using high-energy synchrotron X-ray diffraction as a function of the grain orientation ψ relative to the poling direction. It is observed that the (2 0 0) diffraction peak exhibits pronounced shifts as a function of ψ, indicating an elastic lattice strain, while others ({1 1 1}, {1 1 2} and {2 2 0}) show marked changes in intensity as a result of preferred ferroelectric domain orientation. It is shown that the (2 0 0) peak is not affected by the domain switching itself but rather acts like an elastic macrostrain sensor. A simple Eshelby analysis is used to demonstrate that both the elastic strain and texture vary systematically with ψ according to the factor (3cos 2 ψ - 1). This angular dependence is evaluated through micromechanics modelling. The physical meaning of the texture variations with ψ is also discussed

  13. Cloning, expression and preliminary crystallographic analysis of the equine infectious anaemia virus (EIAV) gp45 ectodomain

    International Nuclear Information System (INIS)

    Sun, Pei-Long; Lv, Shu-Xia; Zhou, Jian-Hua; Liu, Xin-Qi

    2011-01-01

    The equine infectious anaemia virus gp45 ectodomain was cloned, expressed and crystallized. Preliminary crystallographic analysis showed that the protein belonged to space group P6 3 and contained one molecule per asymmetric unit. Like human immunodeficiency virus (HIV), equine infectious anaemia virus (EIAV) belongs to the lentivirus genus. The first successful lentiviral vaccine was developed for EIAV. Thus, EIAV may serve as a valuable model for HIV vaccine research. EIAV glycoprotein 45 (gp45) plays a similar role to gp41 in HIV by mediating virus–host membrane fusion. The gp45 ectodomain was constructed according to the structure of HIV gp41, with removal of the disulfide-bond loop region. The protein was expressed in Escherichia coli and crystallized following purification. However, most of the crystals grew as aggregates and could not be used for data collection. By extensively screening hundreds of crystals, a 2.7 Å resolution data set was collected from a single crystal. The crystal belonged to space group P6 3 , with unit-cell parameters a = b = 46.84, c = 101.61 Å, α = β = 90, γ = 120°. Molecular replacement was performed using the coordinates of various lengths of HIV gp41 as search models. A long bent helix was identified and a well defined electron-density map around the long helix was obtained. This primary model provided the starting point for further refinement

  14. Crystallographic orientation analysis in HDDR process of anisotropic Nd-Fe-B magnet powders

    Energy Technology Data Exchange (ETDEWEB)

    Takizawa, Rina, E-mail: 3ES15002M@s.kyushu-u.ac.jp [Department of Applied Science for Electronics and Materials, Interdisciplinary Graduate School of Science and Engineering, Kyushu University, 6-1 Kasugakoen, Kasuga 816-8580 (Japan); Itakura, Masaru [Department of Applied Science for Electronics and Materials, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasugakoen, Kasuga, Fukuoka 816-8580 (Japan); Katayama, Nobuhiro; Morimoto, Koichiro [R& D Division, Toda Kogyo Corp., 1-4 Meijishinkai, Otake, Hiroshima 739-0652 (Japan)

    2017-07-01

    Highlights: • Over 70% of the Nd{sub 2}Fe{sub 14}B grains after the HDDR process are aligned within 30°. • The c-axis alignment of Nd{sub 2}Fe{sub 14}B slightly deteriorates by the Nd-rich phase formation. • α-Fe grains possess a uniaxial and 〈1 1 3〉 oriented texture in the decomposed stage. • α-Fe is most likely to induce the texture development of recombined Nd{sub 2}Fe{sub 14}B. - Abstract: Microstructural changes and crystallographic orientation information in the hydrogenation-decomposition-desorption-recombination (HDDR) process of Nd-Fe-B alloy were investigated using electron backscatter diffraction (EBSD) and precession electron diffraction (PED) in order to understand the mechanism of anisotropy inducement in the HDDR process. Recombined Nd{sub 2}Fe{sub 14}B grains were found to nucleate at the interfaces between NdH{sub 2} and α-Fe grains and to have a [0 0 1]-oriented texture from the beginning of the recombination reaction. The Fe grains form with alignment of one of the 〈1 1 3〉 directions at decomposed stage. This suggests that α-Fe most likely induces texture development of recombined Nd{sub 2}Fe{sub 14}B.

  15. Thickness dependence of crystallographic and magnetic properties for L10-CoPt thin films

    International Nuclear Information System (INIS)

    Liao, W.M.; Chen, S.K.; Yuan, F.T.; Hsu, C.W.; Lee, H.Y.

    2006-01-01

    Thickness dependence of crystallographic and magnetic properties is investigated from the analyses of the order parameter S, chemically ordered fraction f 0 , and internal stress of the L1 0 Co 49 Pt 51 film. Coercivity H c was increased from 5.1kOe to a maximum value of 13.3kOe as the thickness of the film (δ) was raised from 10nm to 50nm.This is due to the increase of S from 0.30 to 0.64 and the increase of f 0 from 0.52 to 0.75. For thicker samples (δ-bar 50nm), a dramatic drop-off in H c was observed at δ=80nm. The quantity of ordered phase, measured by X-ray diffractometry, is closely related to the H c value of the Co 49 Pt 51 thin film for δ 49 Pt 51 samples is harmful for H c . The decrease in H c can also be partially attributed to the thermal-stress-induced (001) texture

  16. Structure of δ-Bi2O3 from density functional theory: A systematic crystallographic analysis

    International Nuclear Information System (INIS)

    Aidhy, Dilpuneet S.; Sinnott, Susan B.; Wachsman, Eric D.; Phillpot, Simon R.; Nino, Juan C.

    2009-01-01

    A systematic crystallographic analysis of the and vacancy-ordered structure of cubic δ-Bi 2 O 3 obtained from electronic-structure calculations is presented. The ordering of vacancies leads to a doubling of the unit-cell that results in a 2x2x2 fluorite super-structure, with an associated reduction in its space group symmetry from Fm3-barm to Fm3-bar. The Bi atoms present inside the vacancy-ordered oxygen sublattice have equal Bi-O bond lengths, whereas, those present inside the vacancy-ordered oxygen sublattice have three different pairs of Bi-O bond lengths. The specific ionic displacements and electronic charge configurations also depend on the nature of vacancy ordering in the oxygen sub-lattice. - Graphical abstract: 1/8 of a 2x2x2 δ-Bi 2 O 3 superstructure having Fm3-bar space group. Every oxygen (black) has three possible positions, only one of which is filled either by O1 (red) or O 2 (blue).

  17. Preliminary crystallographic analysis of two hypothetical ribose-5-phosphate isomerases from Streptococcus mutans

    International Nuclear Information System (INIS)

    Wang, Chen; Fan, Xuexin; Cao, Xiaofang; Liu, Xiang; Li, Lanfen; Su, Xiaodong

    2012-01-01

    Two hypothetical ribose-5-phosphate isomerases from S. mutans have been produced in E. coli and crystallized. The crystals diffracted to high resolutions suitable for crystallographic analyses. Study of the enzymes from sugar metabolic pathways may provide a better understanding of the pathogenesis of the human oral pathogen Streptococcus mutans. Bioinformatics, biochemical and crystallization methods were used to characterize and understand the function of two putative ribose-5-phosphate isomerases: SMU1234 and SMU2142. The proteins were cloned and constructed with N-terminal His tags. Protein purification was performed by Ni 2+ -chelating and size-exclusion chromatography. The crystals of SUM1234 diffracted to 1.9 Å resolution and belonged to space group P2 1 2 1 2 1 , with unit-cell parameters a = 48.97, b = 98.27, c = 101.09 Å, α = β = γ = 90°. The optimized SMU2142 crystals diffracted to 2.7 Å resolution and belonged to space group P1, with unit-cell parameters a = 53.7, b = 54.1, c = 86.5 Å, α = 74.2, β = 73.5, γ = 83.7°. Initial phasing of both proteins was attempted by molecular replacement; the structure of SMU1234 could easily be solved, but no useful results were obtained for SMU2142. Therefore, SeMet-labelled SMU2142 will be prepared for phasing

  18. Crystallization and preliminary crystallographic analysis of human LR11 Vps10p domain

    International Nuclear Information System (INIS)

    Nakata, Zenzaburo; Nagae, Masamichi; Yasui, Norihisa; Bujo, Hideaki; Nogi, Terukazu; Takagi, Junichi

    2010-01-01

    LR11/sorLA contains in its extracellular region a large (∼700-residue) Vps10p domain that is implicated in its intracellular protein-trafficking function. Here, the expression, purification, crystallization and preliminary crystallographic characterization of this domain are described. Low-density lipoprotein receptor (LDLR) relative with 11 binding repeats (LR11; also known as sorLA) is genetically associated with late-onset Alzheimer’s disease and is thought to be involved in neurodegenerative processes. LR11 contains a vacuolar protein-sorting 10 protein (Vps10p) domain. As this domain has been implicated in protein–protein interaction in other receptors, its structure and function are of great biological interest. Human LR11 Vps10p domain was expressed in mammalian cells and the purified protein was crystallized using the hanging-drop vapour-diffusion method. Enzymatic deglycosylation of the sample was critical to obtaining diffraction-quality crystals. Deglycosylated LR11 Vps10p-domain crystals belonged to the hexagonal space group P6 1 22. A diffraction data set was collected to 2.4 Å resolution and a clear molecular-replacement solution was obtained

  19. CRYSTALLOGRAPHIC RELATIONS OF CEMENTITE–AUSTENITE–FERRITE IN THE DIFFUSIVE DECOMPOSITION OF AUSTENITE

    Directory of Open Access Journals (Sweden)

    BOLSHAKOV V. I.

    2016-05-01

    Full Text Available Summary. It was made a search for new and more accurate orientation relations between the crystal lattice in the pearlite and bainite austenite decomposition products. Methods. It were used the methods: transmission electron microscopy, the micro-, mathematical matrix and stereographic analysis. The purpose of the research is with theoretical, numerical and experimental methods to set up to a 0.2 degree angular orientation relations between the lattices of ferrite and cementite in the austenite decomposition products in the temperature range 400 ... 700С. Results. It was established a new, refined value for grids in the diffusion decay of γ → α + (α + θ. Practical significance. It was proposed a new oriented dependence and the corresponding double gnomonic projection with poles to planes α and θ phases, which can be used in patterns of crystallographic lattices relations studies at phase transitions, as well as the subsequent modeling of complex physical processes of structure formation in metals and binary systems.

  20. Y-TZP zirconia regeneration firing: Microstructural and crystallographic changes after grinding.

    Science.gov (United States)

    Ryan, Daniel Patrick Obelenis; Fais, Laiza Maria Grassi; Antonio, Selma Gutierrez; Hatanaka, Gabriel Rodrigues; Candido, Lucas Miguel; Pinelli, Ligia Antunes Pereira

    2017-07-26

    This study evaluated microstructural and crystallographic phase changes after grinding (G) and regeneration firing/anneling (R) of Y-TZP ceramics. Thirty five bars (Lava TM and Ice Zirkon) were divided: Y-TZP pre-sintered, control (C), regeneration firing (R), dry grinding (DG), dry grinding+regeneration firing (DGR), wet grinding (WG) and wet grinding+regeneration firing (WGR). Grinding was conducted using a diamond bur and annealing at 1,000°C. The microstructure was analyzed by SEM and the crystalline phases by X-ray diffraction (XRD). XRD showed that pre-sintered specimens contained tetragonal and monoclinic phases, while groups C and R showed tetragonal, cubic and monoclinic phases. After grinding, the cubic phase was eliminated in all groups. Annealing (DGR and WGR) resulted in only tetragonal phase. SEM showed semi-circular cracks after grinding and homogenization of particles after annealing. After grinding, surfaces show tetragonal and monoclinic phases and R can be assumed to be necessary prior to porcelain layering when grinding is performed.

  1. Purification, crystallization and preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from Leptospira interrogans

    International Nuclear Information System (INIS)

    Li, Xu; Huang, Hua; Song, Xiaomin; Wang, Yanli; Xu, Hang; Teng, Maikun; Gong, Weimin

    2006-01-01

    Preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from L. interrogans. 2-Dehydro-3-deoxygalactarate (DDG) aldolase is a member of the class II aldolase family and plays an important role in the pyruvate-metabolism pathway, catalyzing the reversible aldol cleavage of DDG to pyruvate and tartronic semialdehyde. As it is a potential novel antibiotic target, it is necessary to elucidate the catalytic mechanism of DDG aldolase. To determine the crystal structure, crystals of DDG aldolase from Leptospira interrogans were obtained by the hanging-drop vapour-diffusion method. The crystals diffracted to 2.2 Å resolution using a Cu Kα rotating-anode X-ray source. The crystal belonged to space group C2, with unit-cell parameters a = 293.5, b = 125.6, c = 87.6 Å, β = 100.9°. The V M is calculated to be 2.4 Å 3 Da −1 , assuming there to be 12 protein molecules in the asymmetric unit

  2. Crystallographic study of one turn of G/C-rich B-DNA.

    Science.gov (United States)

    Heinemann, U; Alings, C

    1989-11-20

    The DNA decamer d(CCAGGCCTGG) has been studied by X-ray crystallography. At a nominal resolution of 1.6 A, the structure was refined to R = 16.9% using stereochemical restraints. The oligodeoxyribonucleotide forms a straight B-DNA double helix with crystallographic dyad symmetry and ten base-pairs per turn. In the crystal lattice, DNA fragments stack end-to-end along the c-axis to form continuous double helices. The overall helical structure and, notably, the groove dimensions of the decamer are more similar to standard, fiber diffraction-determined B-DNA than A-tract DNA. A unique stacking geometry is observed at the CA/TG base-pair step, where an increased rotation about the helix axis and a sliding motion of the base-pairs along their long axes leads to a superposition of the base rings with neighboring carbonyl and amino functions. Three-center (bifurcated) hydrogen bonds are possible at the CC/GG base-pair steps of the decamer. In their common sequence elements, d(CCAGGCCTGG) and the related G.A mismatch decamer d(CCAAGATTGG) show very similar three-dimensional structures, except that d(CCAGGCCTGG) appears to have a less regularly hydrated minor groove. The paucity of minor groove hydration in the center of the decamer may be a general feature of G/C-rich DNA and explain its relative instability in the B-form of DNA.

  3. Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration.

    Science.gov (United States)

    Fenn, Timothy D; Schnieders, Michael J; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S; Brunger, Axel T

    2011-04-13

    Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. Copyright © 2011 Elsevier Ltd. All rights reserved.

  4. The effect of plastic strain on the evolution of crystallographic texture in Zircaloy-2

    International Nuclear Information System (INIS)

    Ballinger, R.G.; Lucas, G.E.; Pelloux, R.M.

    1984-01-01

    The evolution of crystallographic texture during plastic deformation was investigated in Zircaloy-2 using X-ray and metallographic techniques. Inverse pole figures, the resolved fraction of basal poles, and the volume fraction of twinned material, were determined as a function of plastic strain for several strain paths and initial textures at 298 K and 623 K. Incremental transverse platic strain ratios (R) were measured as a function of plastic strain. Texture rotation occurs early in the deformation process, after as little as 1.5% plastic strain. For compressive plastic strains, the resolved fraction of basal poles increases in the direction parallel to the strain axis. For tensile plastic strains, the resolved fraction of basal poles decreases in the direction parallel to the strain axis. The rate of change of the resolved fraction of basal poles with plastic strain is a function of the initial resolved fraction of basal poles. The texture rotation can be explained by considering the operating of the principal tensile twinning systems, [10anti 12], . (orig.)

  5. Crystallographic Study of U-Th bearing minerals in Tranomaro, Anosy Region-Madagascar

    International Nuclear Information System (INIS)

    Sahoa, F.E.; Rabesiranana, N.; Raoelina Andriambololona; Geckeis, H.; Marquardt, C.; Finck, K.

    2011-01-01

    As an alternative to conventional fossil fuel, there is a renewed interest in the nuclear fuel to support increasing energy demand. New studies are then undertaken to characterize Madagascar U-Th bearing minerals. This is the case for the urano-thorianite bearing pyroxenites in the south East of Madagascar. In this region, several quarries were abandoned, after being mined by the French Atomic Energy Commission (C.E.A) in the fifties and sixties and are now explored by new mining companies. For this purpose, seven U-Th bearing mineral samples from old abandoned uranium quarries in Tranomaro, Amboasary Sud, Madagascar, have been collected. To determine the mineral microstructure, they were investigated for qualitative and quantitative identification of crystalline compounds using X-ray powder diffraction analytical method (XRD). Results showed that the U and Th compounds, as minor elements, are present in various crystalline structures. This is important to understand their environmental behaviours, in terms of crystallographic dispersion of U-Th minerals and their impacts on human health.

  6. Effect of humidity on the hydration behaviour of prazosin hydrochloride polyhydrate: Thermal, sorption and crystallographic study

    International Nuclear Information System (INIS)

    Kumar, Lokesh; Bansal, Arvind K.

    2011-01-01

    Highlights: → Utility of TGA to differentiate between unbound and bound water was demonstrated. → Nature of the lattice arrangement in prazosin hydrochloride polyhydrate was confirmed to be expanded (non-stoichiometric) type hydrate. → Correlation of the DSC, TGA, PXRD and DVS for dehydration of prazosin hydrochloride polyhydrate was delineated. - Abstract: In this study, hydration behaviour of prazosin hydrochloride polyhydrate was assessed using differential scanning calorimetry, thermogravimetric analysis, powder X-ray diffraction and dynamic vapour sorption techniques. Differential scanning calorimetry and thermogravimetric analysis at faster heating rate (20 o C/min) showed single step water loss, attributed to both dihydrate and unbound water. In contrast, thermogravimetric analysis at slower heating rate (1 o C/min) showed unbound and dihydrate lattice water separately, with unbound water being lost initially, followed by loss of dihydrate water. Variable vacuum and variable humidity PXRD study revealed shift in diffraction peaks to higher values on removal of unbound water. Initial PXRD patterns were regained when kept again at ambient conditions. Dynamic vapour sorption depicted type I sorption isotherm with interstitial water, indicating that polyhydrate form show reversible behaviour with change in humidity. Correlation between thermal, sorption and crystallographic data established hydration behaviour to be characteristic of expanded channel type (non-stoichiometric) hydrate.

  7. The elastic strain energy of crystallographic shear planes in reduced tungsten trioxide

    International Nuclear Information System (INIS)

    Iguchi, E.; Tilley, R.J.D.

    1977-01-01

    Calculations of the elastic strain energy due to crystallographic shear (c.s.) planes lying upon 102, 103 and 001 planes in reduced tungsten trioxide crystals have been made. The cases analysed in detail are for both isolated c.s. planes and for pairs of c.s. planes. These results are used to determine the elastic strain energy per unit volume for crystals containing ordered arrays of c.s. planes. It was found that the magnitude of the elastic strain energy was in the sequence 001 < 102 < 103 and that at relatively small inter-c.s. spacings the curves of elastic strain energy against c.s. plane separation take the form of a series of peaks and valleys. These results are compared with experimental observations of c.s. plane spacings in substantially reduced crystals containing quasi-ordered arrays of c.s. planes and with observations of c.s. plane nucleation and growth in both slightly and more appreciably reduced crystals. It was found that the elastic strain energy plays a significant part in controlling the microstructure of c.s. plane arrays in such cases. (author)

  8. Effect of plastic strain on the evolution of crystallographic texture in Zircaloy-2

    Energy Technology Data Exchange (ETDEWEB)

    Ballinger, R.G. (Massachusetts Inst. of Tech., Cambridge (USA)); Lucas, G.E. (California Univ., Santa Barbara (USA)); Pelloux, R.M. (Massachusetts Inst. of Tech., Cambridge (USA). Dept. of Materials Science and Engineering)

    1984-09-01

    The evolution of crystallographic texture during plastic deformation was investigated in Zircaloy-2 using X-ray and metallographic techniques. Inverse pole figures, the resolved fraction of basal poles, and the volume fraction of twinned material, were determined as a function of plastic strain for several strain paths and initial textures at 298 K and 623 K. Incremental transverse platic strain ratios (R) were measured as a function of plastic strain. Texture rotation occurs early in the deformation process, after as little as 1.5% plastic strain. For compressive plastic strains, the resolved fraction of basal poles increases in the direction parallel to the strain axis. For tensile plastic strains, the resolved fraction of basal poles decreases in the direction parallel to the strain axis. The rate of change of the resolved fraction of basal poles with plastic strain is a function of the initial resolved fraction of basal poles. The texture rotation can be explained by considering the operating of the principal tensile twinning systems, (10anti 12), .

  9. The effect of plastic strain on the evolution of crystallographic texture in Zircaloy-2

    Science.gov (United States)

    Ballinger, R. G.; Lucas, G. E.; Pelloux, R. M.

    1984-09-01

    The evolution of crystallographic texture during plastic deformation was investigated in Zircaloy-2 using X-ray and metallographic techniques. Inverse pole figures, the resolved fraction of basal poles, and the volume fraction of twinned material, were determined as a function of plastic strain for several strain paths and initial textures at 298 K and 623 K. Incremental transverse platic strain ratios ( R) were mesured as a function of plastic strain. Texture rotation occurs early in the deformation process, after as little as 1.5% plastic strain. For compressive plastic strains, the resolved fraction of basal poles increases in the direction parallel to the strain axis. For tensile plastic strains, the resolved fraction of basal poles decreases in the direction parallel to the strain axis. The rate of change of the resolved fraction of basal poles with plastic strain is a function of the initial resolved fraction of basal poles. The texture rotation can be explained by considering the operation of the principal tensile twinning systems, {101¯2}.

  10. Broken symmetry within crystallographic super-spaces: structural and dynamical aspects

    International Nuclear Information System (INIS)

    Mariette, Celine

    2013-01-01

    Aperiodic crystals have the property to possess long range order without translational symmetry. These crystals are described within the formalism of super-space crystallography. In this manuscript, we will focus on symmetry breaking which take place in such crystallographic super-space groups, considering the prototype family of n-alkane/urea. Studies performed by X-ray diffraction using synchrotron sources reveal multiple structural solutions implying or not changes of the dimension of the super-space. Once the characterization of the order parameter and of the symmetry breaking is done, we present the critical pre-transitional phenomena associated to phase transitions of group/subgroup types. Coherent neutron scattering and inelastic X-ray scattering allow a dynamical analysis of different kind of excitations in these materials (phonons, phasons). The inclusion compounds with short guest molecules (alkane C n H 2n+2 , n varying from 7 to 13) show at room temperature unidimensional 'liquid-like' phases. The dynamical disorder along the incommensurate direction of these materials generates new structural solutions at low temperature (inter-modulated monoclinic composite, commensurate lock-in). (author) [fr

  11. Crystallographic insight into the evolutionary origins of xyloglucan endotransglycosylases and endohydrolases.

    Science.gov (United States)

    McGregor, Nicholas; Yin, Victor; Tung, Ching-Chieh; Van Petegem, Filip; Brumer, Harry

    2017-02-01

    The xyloglucan endotransglycosylase/hydrolase (XTH) gene family encodes enzymes of central importance to plant cell wall remodeling. The evolutionary history of plant XTH gene products is incompletely understood vis-à-vis the larger body of bacterial endoglycanases in Glycoside Hydrolase Family 16 (GH16). To provide molecular insight into this issue, high-resolution X-ray crystal structures and detailed enzyme kinetics of an extant transitional plant endoglucanase (EG) were determined. Functionally intermediate between plant XTH gene products and bacterial licheninases of GH16, Vitis vinifera EG16 (VvEG16) effectively catalyzes the hydrolysis of the backbones of two dominant plant cell wall matrix glycans, xyloglucan (XyG) and β(1,3)/β(1,4)-mixed-linkage glucan (MLG). Crystallographic complexes with extended oligosaccharide substrates reveal the structural basis for the accommodation of both unbranched, mixed-linked (MLG) and highly decorated, linear (XyG) polysaccharide chains in a broad, extended active-site cleft. Structural comparison with representative bacterial licheninases, a xyloglucan endotranglycosylase (XET), and a xyloglucan endohydrolase (XEH) outline the functional ramifications of key sequence deletions and insertions across the phylogenetic landscape of GH16. Although the biological role(s) of EG16 orthologs remains to be fully resolved, the present biochemical and tertiary structural characterization provides key insight into plant cell wall enzyme evolution, which will continue to inform genomic analyses and functional studies across species. © 2016 The Authors The Plant Journal © 2016 John Wiley & Sons Ltd.

  12. Geochemical and Crystallographic Study of Turbo Torquatus (Mollusca: Gastropoda) From Southwestern Australia

    Science.gov (United States)

    Roger, L. M.; George, A. D.; Shaw, J.; Hart, R. D.; Roberts, M. P.; Becker, T.; Evans, N. J.; McDonald, B. J.

    2018-01-01

    Shells of the marine gastropod Turbo torquatus were sampled from three different locations along the Western Australian coastline, namely Marmion Lagoon (31°S), Rottnest Island (32°S), and Hamelin Bay (34°S). Marmion Lagoon and Rottnest Island have similar sea surface temperature ranges that are ˜1°C warmer than Hamelin Bay, with all sites influenced by the warm southward flowing Leeuwin Current. The shells were characterized using crystallographic, spectroscopic, and geochemical analyses. Shell mineral composition varies between the three sites suggesting the influence of sea surface temperature, oxygen consumption, and/or bedrock composition on shell mineralogy and preferential incorporation and/or elemental discrimination of Mg, P, and S. Furthermore, T. torquatus was found to exert control over the incorporation of most, if not all, the elements measured here, suggesting strong biological regulation. At all levels of testing, the concentrations of Li varied significantly, which indicates that this trace element may not be a suitable environmental proxy. Variation in Sr concentration between sites and between specimens reflects combined environmental and biological controls suggesting that Sr/Ca ratios in T. torquatus cannot be used to estimate sea surface temperature without experimentally accounting for metabolic and growth effects. The mineral composition and microstructure of T. torquatus shells may help identify sea surface temperature variations on geological time scales. These findings support the previously hypothesized involvement of an active selective pathway across the calcifying mantle of T. torquatus for most, if not all, the elements measured here.

  13. Crystallographic Structure of Xanthorhodopsin, the Light-Driven Proton Pump With a Dual Chromophore

    International Nuclear Information System (INIS)

    Luecke, H.; Schobert, B.; Stagno, J.; Imasheva, E.S.; Wang, J.M.; Balashov, S.P.; Lanyi, J.K

    2008-01-01

    Homologous to bacteriorhodopsin and even more to proteorhodopsin, xanthorhodopsin is a light-driven proton pump that, in addition to retinal, contains a noncovalently bound carotenoid with a function of a light-harvesting antenna. We determined the structure of this eubacterial membrane protein-carotenoid complex by X-ray diffraction, to 1.9-(angstrom) resolution. Although it contains 7 transmembrane helices like bacteriorhodopsin and archaerhodopsin, the structure of xanthorhodopsin is considerably different from the 2 archaeal proteins. The crystallographic model for this rhodopsin introduces structural motifs for proton transfer during the reaction cycle, particularly for proton release, that are dramatically different from those in other retinal-based transmembrane pumps. Further, it contains a histidine-aspartate complex for regulating the pK a of the primary proton acceptor not present in archaeal pumps but apparently conserved in eubacterial pumps. In addition to aiding elucidation of a more general proton transfer mechanism for light-driven energy transducers, the structure defines also the geometry of the carotenoid and the retinal. The close approach of the 2 polyenes at their ring ends explains why the efficiency of the excited-state energy transfer is as high as ∼45%, and the 46 o angle between them suggests that the chromophore location is a compromise between optimal capture of light of all polarization angles and excited-state energy transfer

  14. Study on Crystallographic Orientation Effect on Surface Generation of Aluminum in Nano-cutting.

    Science.gov (United States)

    Xu, Feifei; Fang, Fengzhou; Zhu, Yuanqing; Zhang, Xiaodong

    2017-12-01

    The material characteristics such as size effect are one of the most important factors that could not be neglected in cutting the material at nanoscale. The effects of anisotropic nature of single crystal materials in nano-cutting are investigated employing the molecular dynamics simulation. Results show that the size effect of the plastic deformation is based on different plastic carriers, such as the twin, stacking faults, and dislocations. The minimum uncut chip thickness is dependent on cutting direction, where even a negative value is obtained when the cutting direction is {110}. It also determines the material deformation and removal mechanism (e.g., shearing, extruding, and rubbing mechanism) with a decrease in uncut chip thickness. When material is deformed by shearing, the primary shearing zone expands from the stagnation point or the tip of stagnation zone. When a material is deformed by extruding and rubbing, the primary deformation zone almost parallels to the cutting direction and expands from the bottom of the cutting edge merging with the tertiary deformation zone. The generated surface quality relates to the crystallographic orientation and the minimum uncut chip thickness. The cutting directions of {110}, {110}, and {111}, whose minimum uncut chip thickness is relatively small, have better surface qualities compared to the other cutting direction.

  15. Rearrangement of crystallographic domains driven by magnetic field in ferromagnetic Ni2MnGa and antiferromagnetic CoO

    International Nuclear Information System (INIS)

    Terai, Tomoyuki; Yasui, Motoyoshi; Yamamoto, Masataka; Kakeshita, Tomoyuki

    2009-01-01

    We have investigated the rearrangement of crystallographic domains (martensite variants) in Ni 2 MnGa ferromagnetic shape memory alloy and CoO antiferromagnetic oxide by applying magnetic field up to 8.0 MA/m. From the result of optical microscope observation of Ni 2 MnGa single crystal, when a magnetic field is applied along [001] p (p represents a parent phase), the rearrangement of crystallographic domains occurs and the single domain state is obtained below T Ms = 202 K. The same rearrangement occurs but partially when a magnetic field is applied along [110] p . On the other hand, when a magnetic field is applied along [111] p , the rearrangement does not occur. In case of the CoO single crystal, when a magnetic field is applied along [001] p below T Ms = 293 K, the rearrangement occurs at 170 K ≤ T ≤ 293 K, but does not occur at T p and [111] p , the rearrangement does not occur below T Ms . In order to explain the rearrangement in the alloy and the oxide, we have evaluated the magnetic shear stress, τ mag , which is derived from the difference in magnetic energy among crystallographic domains and have compared it with the shear stress required for the twinning plane movement, τ req . As a result, we have found that the rearrangement occurs when the value of τ mag is larger than or equal to the value of τ req for the present alloy and oxide.

  16. Influence of different kinds of rolling on the crystallographic texture and magnetic induction of a NOG 3 wt% Si steel

    Energy Technology Data Exchange (ETDEWEB)

    Silva, J.M.; Baêta Júnior, E.S.; Moraes, N.R.D.C.; Botelho, R.A. [Department of Mechanical and Materials Engineering, Military Institute of Engineering (IME), Praça General Tibúrcio, 80,Urca, Rio de Janeiro/RJ (Brazil); Felix, R.A.C. [Scientific Instrumentation and Mechanical Technology Laboratory, Brazilian Center for Physics Research (CBPF), Rua Dr. Xavier Sigaud, 150-Urca, Rio de Janeiro-RJ (Brazil); Brandao, L., E-mail: brandao@ime.eb.br [Department of Mechanical and Materials Engineering, Military Institute of Engineering (IME), Praça General Tibúrcio, 80,Urca, Rio de Janeiro/RJ (Brazil)

    2017-01-01

    The purpose of this work was to study the influence of different kinds of rolling on the magnetic properties of NOG steel, an electric steel widely used in electrical motors. These properties are highly correlated with the crystallographic texture of the material, which can be changed by rolling. Three kinds of rolling were examined: conventional rolling, cross-rolling and asymmetrical rolling. The crystallographic texture was determined by X-ray diffraction and the magnetic properties were calculated from a theoretical model that related the magnetic induction to crystallographic texture through the anisotropy energy. The results show that cross-rolling yields higher values of magnetic induction than the other processes. - Highlights: • The B{sub 50} of NOG steels was evaluated via texture for different rolling processes. • On comparison to all processes used, the cross-rolling led to highest average B{sub 50}. • Cross-rolling enhances Goss and γ-fiber after annealing. • The better B{sub 50} values were obtained for symmetrical and cross-rolling processes. • For asymmetric rolling process, cylinder diameter ratio changed slightly the texture.

  17. Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.

    Science.gov (United States)

    Huschmann, Franziska U; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S; Mueller, Uwe

    2016-05-01

    Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein-ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin-fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity.

  18. Structures of endothiapepsin–fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library

    Science.gov (United States)

    Huschmann, Franziska U.; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S.; Mueller, Uwe

    2016-01-01

    Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein–ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin–fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity. PMID:27139825

  19. Study on the crystallographic orientation relationship and formation mechanism of reversed austenite in economical Cr12 super martensitic stainless steel

    International Nuclear Information System (INIS)

    Ye, Dong; Li, Shaohong; Li, Jun; Jiang, Wen; Su, Jie; Zhao, Kunyu

    2015-01-01

    Effect of carbides and crystallographic orientation relationship on the formation mechanism of reversed austenite of economical Cr12 super martensitic stainless steel (SMSS) has been investigated mainly by transmission electron microscopy (TEM) and electron backscatter diffraction (EBSD). The results indicate that the M_2_3C_6 precipitation and the formation of the reversed austenite have the interaction effect during tempering process in SMSS. The reversed austenite forms intensively at the sub-block boundary and the lath boundary within a misorientation range of 0–60°. M_2_3C_6 has the same crystallographic orientation relationship with reversed austenite. There are two different kinds of formation modes for reversed austenite. One is a nondiffusional shear reversion; the other is a diffusion transformation. Both are strictly limited by crystallographic orientation relationship. The austenite variants are limited to two kinds within one packet and five kinds within one prior austenite grain. - Highlights: • Reversed austenite forms at martensite boundaries with misorientation of 0–60° • M_2_3C_6 precipitation and reversed austenite formation have the interaction effect. • Two austenite variants with different orientations can be formed inside a packet. • Two reversed austenite formation modes: shear reversion; diffusion transformation

  20. Study on the crystallographic orientation relationship and formation mechanism of reversed austenite in economical Cr12 super martensitic stainless steel

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Dong; Li, Shaohong; Li, Jun; Jiang, Wen [Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China); Su, Jie [Institute for Structural Materials, Central Iron and Steel Research Institute, Beijing 100081 (China); Zhao, Kunyu, E-mail: kyzhaoy@sina.com [Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China)

    2015-11-15

    Effect of carbides and crystallographic orientation relationship on the formation mechanism of reversed austenite of economical Cr12 super martensitic stainless steel (SMSS) has been investigated mainly by transmission electron microscopy (TEM) and electron backscatter diffraction (EBSD). The results indicate that the M{sub 23}C{sub 6} precipitation and the formation of the reversed austenite have the interaction effect during tempering process in SMSS. The reversed austenite forms intensively at the sub-block boundary and the lath boundary within a misorientation range of 0–60°. M{sub 23}C{sub 6} has the same crystallographic orientation relationship with reversed austenite. There are two different kinds of formation modes for reversed austenite. One is a nondiffusional shear reversion; the other is a diffusion transformation. Both are strictly limited by crystallographic orientation relationship. The austenite variants are limited to two kinds within one packet and five kinds within one prior austenite grain. - Highlights: • Reversed austenite forms at martensite boundaries with misorientation of 0–60° • M{sub 23}C{sub 6} precipitation and reversed austenite formation have the interaction effect. • Two austenite variants with different orientations can be formed inside a packet. • Two reversed austenite formation modes: shear reversion; diffusion transformation.

  1. Five-parameter crystallographic characteristics of the interfaces formed during ferrite to austenite transformation in a duplex stainless steel

    Science.gov (United States)

    Haghdadi, N.; Cizek, P.; Hodgson, P. D.; Tari, V.; Rohrer, G. S.; Beladi, H.

    2018-05-01

    The crystallography of interfaces in a duplex stainless steel having an equiaxed microstructure produced through the ferrite to austenite diffusive phase transformation has been studied. The five-parameter interface character distribution revealed a high anisotropy in habit planes for the austenite-ferrite and austenite-austenite interfaces for different lattice misorientations. The austenite and ferrite habit planes largely terminated on (1 1 1) and (1 1 0) planes, respectively, for the austenite-ferrite interfaces associated with Kurdjumov-Sachs (K-S) and Nishiyama-Wasserman (N-W) orientation relationships. This was mostly attributed to the crystallographic preference associated with the phase transformation. For the austenite-ferrite interfaces with orientation relationships which are neither K-S nor N-W, both austenite and ferrite habit planes had (1 1 1) orientations. Σ3 twin boundaries comprised the majority of austenite-austenite interfaces, mostly showing a pure twist character and terminating on (1 1 1) planes due to the minimum energy configuration. The second highest populated austenite-austenite boundary was Σ9, which tended to have grain boundary planes in the tilt zone due to the geometrical constraints. Furthermore, the intervariant crystallographic plane distribution associated with the K-S orientation relationship displayed a general tendency for the austenite habit planes to terminate with the (1 1 1) orientation, mainly due to the crystallographic preference associated with the phase transformation.

  2. Bis(8-hy-droxy-1-methyl-quinolin-1-ium) bis-(1,2-dicyano-ethene-1,2-dithiol-ato)nickelate(II) dihydrate.

    Science.gov (United States)

    Guan, Zhi-Heng; Jiang, Zhang; Wang, Fang-Ming

    2011-12-01

    In the title ion-pair complex, (C(10)H(10)NO)(2)[Ni(C(4)N(2)S(2))(2)]·2H(2)O, the anion has crystallographically imposed centre of symmetry. The Ni(II) atom exhibits a slightly distorted square-planar coordination geometry. In the crystal, the water mol-ecule links anions and cations into a three-dimensional network via O-H⋯N, O-H⋯S and O-H⋯O hydrogen bonds. The structure is further stabilized by weak S⋯π contacts [S⋯centroid = 3.8047 (9) Å] and π-π stacking inter-actions [centriod-centroid distance = 3.8653 (7) Å].

  3. Overexpression, purification and crystallographic analysis of a unique adenosine kinase from Mycobacterium tuberculosis

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yimin; Long, Mary C.; Ranganathan, Senthil; Escuyer, Vincent; Parker, William B.; Li, Rongbao, E-mail: li@sri.org [Southern Research Institute, 2000 Ninth Avenue South, Birmingham, Alabama 35205 (United States)

    2005-06-01

    Adenosine kinase from M. tuberculosis has been overexpressed, purified and crystallized in the presence of adenosine. Structure determination using molecular replacement with diffraction data collected at 2.2 Å reveals a dimeric structure. Adenosine kinase from Mycobacterium tuberculosis is the only prokaryotic adenosine kinase that has been isolated and characterized. The enzyme catalyzes the phosphorylation of adenosine to adenosine monophosphate and is involved in the activation of 2-methyladenosine, a compound that has demonstrated selective activity against M. tuberculosis. The mechanism of action of 2-methyladenosine is likely to be different from those of current tuberculosis treatments and this compound (or other adenosine analogs) may prove to be a novel therapeutic intervention for this disease. The M. tuberculosis adenosine kinase was overexpressed in Escherichia coli and the enzyme was purified with activity comparable to that reported previously. The protein was crystallized in the presence of adenosine using the vapour-diffusion method. The crystals diffracted X-rays to high resolution and a complete data set was collected to 2.2 Å using synchrotron radiation. The crystal belonged to space group P3{sub 1}21, with unit-cell parameters a = 70.2, c = 111.6 Å, and contained a single protein molecule in the asymmetric unit. An initial structural model of the protein was obtained by the molecular-replacement method, which revealed a dimeric structure. The monomers of the dimer were related by twofold crystallographic symmetry. An understanding of how the M. tuberculosis adenosine kinase differs from the human homolog should aid in the design of more potent and selective antimycobacterial agents that are selectively activated by this enzyme.

  4. Crystallographic texture and microstructural changes in fusion welds of recrystallized Zry-4 rolled plates

    International Nuclear Information System (INIS)

    Moya Riffo, A.; Vicente Alvarez, M.A.; Santisteban, J.R.; Vizcaino, P.; Limandri, S.; Daymond, M.R.; Kerr, D.; Okasinski, J.; Almer, J.; Vogel, S.C.

    2017-01-01

    This work presents a detailed characterization of the microstructural and crystallographic texture changes observed in the transition region in a weld between two Zircaloy-4 cold rolled and recrystallized plates. The microstructural study was performed by optical microscopy under polarized light and scanning electron microscopy (SEM). Texture changes were characterized at different lengthscales: in the micrometric size, orientation imaging maps (OIM) were constructed by electron backscatter diffraction (EBSD), in the millimetre scale, high energy XRD experiments were done at the Advanced Photon Source (USA) and compared to neutron diffraction texture determinations performed in the HIPPO instrument at Los Alamos National Laboratory. In the heat affected zone (HAZ) we observed the development of Widmanstätten microstructures, typical of the α(hcp) to β(bcc) phase transformation. Associated with these changes a rotation of the c-poles is found in the HAZ and fusion zone. While the base material shows the typical texture of a cold rolled plate, with their c-poles pointing 35° apart from the normal direction of the plate in the normal-transversal line, in the HAZ, c-poles align along the transversal direction of the plate and then re-orient along different directions, all of these changes occurring within a lengthscale in the order of mm. The evolution of texture in this narrow region was captured by both OIM and XRD, and is consistent with previous measurements done by Neutron Diffraction in the HIPPO diffractometer at Los Alamos National Laboratory, USA. The microstructural and texture changes along the HAZ were interpreted as arising due to the effect of differences in the cooling rate and β grain size on the progress of the different α variants during transformation. Fast cooling rates and large β grains are associated to weak variant selection during the β−>α transformation, while slow cooling rates and fine β grains result in strong variant selection.

  5. Microstructure and crystallographic texture evolution during TIG welding of zircaloy-2 material

    International Nuclear Information System (INIS)

    Jha, S.K.; Singh, R.P.; Singh, V.K.; Ramanathan, R.; Samjdar, I.; Srivastava, D.; Tewari, R.; Dey, G.K.

    2005-01-01

    Zirconium and its alloys are extensively used as structural materials in nuclear reactors, because of better neutron economy, good corrosion resistance in water and good mechanical properties at operating temperature. Zircaloy-2 and zircaloy-4 are widely used in both pressurized water reactors (PWR) and boiling water reactors (BWR) as fuel cladding materials and as calandria tube and pressure tube materials in pressurized heavy water reactors (PHWR). The satisfactory performance and the life of the reactor components depend mainly upon their mechanical properties, corrosion properties and dimensional stability in the reactor condition, which are strong function of metallurgical parameters such as microstructure and texture. Therefore, for best performance of the reactor components these parameters are optimized during their fabrication. The microstructure and texture of the zircaloy-2 components are expected to get modified during the welding of the components. In this study the evolution of the microstructure and texture has been investigated as a function of the welding parameters. Heat input was varied the current and welding time. A variety of analytical techniques have been applied for the study on microstructure and texture of the welds. Optical microscopy and electron microscopy were used to evaluate the detailed microstructure. X-ray diffraction (XRD) was used investigate the crystallographic textures among the base metal, heat affected zone and fusion zone. Particular attention was focused on the determination of microtexture in weld by using electron backscatter diffraction (EBSD) technique. After that, an effort was put to compare the results of X-ray macro-texture and EBS-microtexture. (author)

  6. Crystallographic, microstructure and mechanical characteristics of dynamically processed IN718 superalloy

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, A.D., E-mail: ads.hpu@gmail.com [Department of Physics, Himachal Pradesh University, Shimla 171005 (India); Sharma, A.K. [Terminal Ballistics Research Laboratory, Chandigarh 160030 (India); Thakur, N. [Department of Physics, Himachal Pradesh University, Shimla 171005 (India)

    2014-06-01

    Highlights: • Measurement of detonation velocity and compaction of powder are achieved together. • A plastic explosive detonation results into dense compacts without grain-growth. • We have studied crystallographic, micromechanical and microstructural features. • The results show no segregation within the compacts. • Density (98%), microhardness (470 ± 3)H{sub v}, microstrain (0.3%), UTS (806 MPa) are obtained. - Abstract: Dynamic consolidation of IN718 superalloy powder without grain-growth and negligible density gradient is accomplished through explosively generated shock wave loading. The compaction of powder and measurement of detonation velocity are achieved successfully in a single-shot experiment by employing instrumented detonics. A plastic explosive having a detonation velocity of the order of 7.1 km/s in a direct proximity with superalloy powder is used for the consolidation process. The compacted specimens are examined for structural, microstructure and mechanical characteristics. X-ray diffraction (XRD) study suggests intact crystalline structure of the compacts. A small micro-strain (0.26%) is observed by using Williamson–Hall method. Wavelength dispersive spectroscopy indicates no segregation within the shock processed superalloy compacted specimens. The monoliths investigated for fractography by using field emission scanning electron microscopy (FE-SEM) show original dendritic structure accompanied by re-solidified molten regions across the interparticle boundaries. Depth-sensing indentations (at 1.96 N) on compacted specimens show excellent micro-hardness of the order of (470 ± 3)H{sub v}. Tensile and compressive strengths of the superalloy monolith are observed to be 806 and 822 MPa, respectively.

  7. Lithium insertion in the two crystallographic forms of the binary-phase Mo15Se19

    Science.gov (United States)

    Tarascon, J. M.; Murphy, D. W.

    1986-02-01

    Compounds which can undergo topotactic insertion of lithium are of potential technological importance in secondary lithium batteries. In this paper we present the chemical and electrochemical insertion of lithium into the binary-phase Mo15Se19, which can exist in two crystallographic forms, denoted AA and BB, when prepared from In3Mo15Se19 and In2Mo15Se19, respectively. We show that both forms can reversibly accommodate up to eight lithium atoms, yielding two new series of compounds of formula LixMo15Se19. This behavior is consistent with the electronic structure of the host material predicted from band-structure calculations. The room-temperature phase diagram of both LixMo15Se19 systems as a function of x has been established using electrochemical test cells (based on Mo15Se19 as the cathode), and in situ x-ray measurements as the cells discharge. Both LixMo15Se19 systems contain three single-phase domains as a function of x: two hexagonal phases and an orthorhombic phase. The nature of the transitions between these single phases and the variation of the lattice parameters within a single-phase domain are reported. While the mechanism of intercalation of lithium is similar for both Mo15Se19 forms, there is a drastic difference in Li intercalation behavior for the parent indium phases In2Mo15Se19 and In3Mo15Se19. We found that In2Mo15Se19 can reversibly incorporate 6.4 lithium atoms while In3Mo15Se19 does not react. This behavior is explained on the basis of structural considerations.

  8. Lithium insertion in the two crystallographic forms of the binary-phase Mo15Se19

    International Nuclear Information System (INIS)

    Tarascon, J.M.; Murphy, D.W.

    1986-01-01

    Compounds which can undergo topotactic insertion of lithium are of potential technological importance in secondary lithium batteries. In this paper we present the chemical and electrochemical insertion of lithium into the binary-phase Mo 15 Se 19 , which can exist in two crystallographic forms, denoted AA and BB, when prepared from In 3 Mo 15 Se 19 and In 2 Mo 15 Se 19 , respectively. We show that both forms can reversibly accommodate up to eight lithium atoms, yielding two new series of compounds of formula Li/sub x/Mo 15 Se 19 . This behavior is consistent with the electronic structure of the host material predicted from band-structure calculations. The room-temperature phase diagram of both Li/sub x/Mo 15 Se 19 systems as a function of x has been established using electrochemical test cells (based on Mo 15 Se 19 as the cathode), and in situ x-ray measurements as the cells discharge. Both Li/sub x/Mo 15 Se 19 systems contain three single-phase domains as a function of x: two hexagonal phases and an orthorhombic phase. The nature of the transitions between these single phases and the variation of the lattice parameters within a single-phase domain are reported. While the mechanism of intercalation of lithium is similar for both Mo 15 Se 19 forms, there is a drastic difference in Li intercalation behavior for the parent indium phases In''Mo 15 Se 19 and In 3 Mo 15 Se 19 . We found that In 2 Mo 15 Se 19 can reversibly incorporate 6.4 lithium atoms while In 3 Mo 15 Se 19 does not react. This behavior is explained on the basis of structural considerations

  9. Overexpression, purification and crystallographic analysis of a unique adenosine kinase from Mycobacterium tuberculosis

    International Nuclear Information System (INIS)

    Wang, Yimin; Long, Mary C.; Ranganathan, Senthil; Escuyer, Vincent; Parker, William B.; Li, Rongbao

    2005-01-01

    Adenosine kinase from M. tuberculosis has been overexpressed, purified and crystallized in the presence of adenosine. Structure determination using molecular replacement with diffraction data collected at 2.2 Å reveals a dimeric structure. Adenosine kinase from Mycobacterium tuberculosis is the only prokaryotic adenosine kinase that has been isolated and characterized. The enzyme catalyzes the phosphorylation of adenosine to adenosine monophosphate and is involved in the activation of 2-methyladenosine, a compound that has demonstrated selective activity against M. tuberculosis. The mechanism of action of 2-methyladenosine is likely to be different from those of current tuberculosis treatments and this compound (or other adenosine analogs) may prove to be a novel therapeutic intervention for this disease. The M. tuberculosis adenosine kinase was overexpressed in Escherichia coli and the enzyme was purified with activity comparable to that reported previously. The protein was crystallized in the presence of adenosine using the vapour-diffusion method. The crystals diffracted X-rays to high resolution and a complete data set was collected to 2.2 Å using synchrotron radiation. The crystal belonged to space group P3 1 21, with unit-cell parameters a = 70.2, c = 111.6 Å, and contained a single protein molecule in the asymmetric unit. An initial structural model of the protein was obtained by the molecular-replacement method, which revealed a dimeric structure. The monomers of the dimer were related by twofold crystallographic symmetry. An understanding of how the M. tuberculosis adenosine kinase differs from the human homolog should aid in the design of more potent and selective antimycobacterial agents that are selectively activated by this enzyme

  10. Crystallographic texture and microstructural changes in fusion welds of recrystallized Zry-4 rolled plates

    Energy Technology Data Exchange (ETDEWEB)

    Moya Riffo, A., E-mail: alvaromoya@cab.cnea.gov.ar [Neutron Physics Department, Centro Atómico Bariloche, CNEA-CONICET (Argentina); Vicente Alvarez, M.A.; Santisteban, J.R. [Neutron Physics Department, Centro Atómico Bariloche, CNEA-CONICET (Argentina); Vizcaino, P. [Zirconium Technology Department, Centro Atómico Ezeiza, CNEA-CONICET (Argentina); Limandri, S. [Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba (Argentina); Daymond, M.R.; Kerr, D. [Dept. Mechanical and Materials Engineering, Queen' s University, Kingston, Ontario (Canada); Okasinski, J.; Almer, J. [Advanced Photon Source, Argonne National Laboratory, Argonne (United States); Vogel, S.C. [Los Alamos Neutron Science Center, Los Alamos National Laboratory, Los Alamos, NM (United States)

    2017-05-15

    This work presents a detailed characterization of the microstructural and crystallographic texture changes observed in the transition region in a weld between two Zircaloy-4 cold rolled and recrystallized plates. The microstructural study was performed by optical microscopy under polarized light and scanning electron microscopy (SEM). Texture changes were characterized at different lengthscales: in the micrometric size, orientation imaging maps (OIM) were constructed by electron backscatter diffraction (EBSD), in the millimetre scale, high energy XRD experiments were done at the Advanced Photon Source (USA) and compared to neutron diffraction texture determinations performed in the HIPPO instrument at Los Alamos National Laboratory. In the heat affected zone (HAZ) we observed the development of Widmanstätten microstructures, typical of the α(hcp) to β(bcc) phase transformation. Associated with these changes a rotation of the c-poles is found in the HAZ and fusion zone. While the base material shows the typical texture of a cold rolled plate, with their c-poles pointing 35° apart from the normal direction of the plate in the normal-transversal line, in the HAZ, c-poles align along the transversal direction of the plate and then re-orient along different directions, all of these changes occurring within a lengthscale in the order of mm. The evolution of texture in this narrow region was captured by both OIM and XRD, and is consistent with previous measurements done by Neutron Diffraction in the HIPPO diffractometer at Los Alamos National Laboratory, USA. The microstructural and texture changes along the HAZ were interpreted as arising due to the effect of differences in the cooling rate and β grain size on the progress of the different α variants during transformation. Fast cooling rates and large β grains are associated to weak variant selection during the β−>α transformation, while slow cooling rates and fine β grains result in strong variant selection.

  11. Analysis of crystallographic preferred orientations of experimentally deformed Black Hills Quartzite

    Science.gov (United States)

    Kilian, Rüdiger; Heilbronner, Renée

    2017-10-01

    The crystallographic preferred orientations (textures) of three samples of Black Hills Quartzite (BHQ) deformed experimentally in the dislocation creep regimes 1, 2 and 3 (according to Hirth and Tullis, 1992) have been analyzed using electron backscatter diffraction (EBSD). All samples were deformed to relatively high strain at temperatures of 850 to 915 °C and are almost completely dynamically recrystallized. A texture transition from peripheral [c] axes in regime 1 to a central [c] maximum in regime 3 is observed. Separate pole figures are calculated for different grain sizes, aspect ratios and long-axis trends of grains, and high and low levels of intragranular deformation intensity as measured by the mean grain kernel average misorientation (gKAM). Misorientation relations are analyzed for grains of different texture components (named Y, B, R and σ grains, with reference to previously published prism, basal, rhomb and σ1 grains). Results show that regimes 1 and 3 correspond to clear end-member textures, with regime 2 being transitional. Texture strength and the development of a central [c]-axis maximum from a girdle distribution depend on deformation intensity at the grain scale and on the contribution of dislocation creep, which increases towards regime 3. Adding to this calculations of resolved shear stresses and misorientation analysis, it becomes clear that the peripheral [c]-axis maximum in regime 1 is not due to deformation by basal a slip. Instead, we interpret the texture transition as a result of different texture forming processes, one being more efficient at high stresses (nucleation or growth of grains with peripheral [c] axes), the other depending on strain (dislocation glide involving prism and rhomb a slip systems), and not as a result of temperature-dependent activity of different slip systems.

  12. Structure and function of proteins investigated by crystallographic and spectroscopic time-resolved methods

    Science.gov (United States)

    Purwar, Namrta

    Biomolecules play an essential role in performing the necessary functions for life. The goal of this thesis is to contribute to an understanding of how biological systems work on the molecular level. We used two biological systems, beef liver catalase (BLC) and photoactive yellow protein (PYP). BLC is a metalloprotein that protects living cells from the harmful effects of reactive oxygen species by converting H2O2 into water and oxygen. By binding nitric oxide (NO) to the catalase, a complex was generated that mimics the Cat-H2O2 adduct, a crucial intermediate in the reaction promoted by the catalase. The Cat-NO complex is obtained by using a convenient NO generator (1-(N,N-diethylamino)diazen-1-ium-1,2-diolate). Concentrations up to 100˜200 mM are reached by using a specially designed glass cavity. With this glass apparatus and DEANO, sufficient NO occupation is achieved and structure determination of the catalase with NO bound to the heme iron becomes possible. Structural changes upon NO binding are minute. NO has a slightly bent geometry with respect to the heme normal, which results in a substantial overlap of the NO orbitals with the iron-porphyrin molecular orbitals. From the structure of the iron-NO complex, conclusions on the electronic properties of the heme iron can be drawn that ultimately lead to an insight into the catalytic properties of this enzyme. Enzyme kinetics is affected by additional parameters such as temperature and pH. Additionally, in crystallography, the absorbed X-ray dose may impair protein function. To address the effect of these parameters, we performed time-resolved crystallographic experiments on a model system, PYP. By collecting multiple time-series on PYP at increasing X-ray dose levels, we determined a kinetic dose limit up to which kinetically meaningful X-ray data sets can be collected. From this, we conclude that comprehensive time-series spanning up to 12 orders of magnitude in time can be collected from a single PYP

  13. Boards: Independent and Committed Directors?

    OpenAIRE

    Christophe Volonté

    2011-01-01

    Regulators, proxy advisors and shareholders are regularly calling for independent directors. However, at the same time, independent directors commonly engage in numerous outside activities potentially reducing their time and commitment with the particular firm. Using Tobin's Q as an approximation of market valuation and controlling for endogeneity, our empirical analysis reveals that neither is independence positively related to firm performance nor are outside activities negatively related t...

  14. Independent component analysis: recent advances

    OpenAIRE

    Hyv?rinen, Aapo

    2013-01-01

    Independent component analysis is a probabilistic method for learning a linear transform of a random vector. The goal is to find components that are maximally independent and non-Gaussian (non-normal). Its fundamental difference to classical multi-variate statistical methods is in the assumption of non-Gaussianity, which enables the identification of original, underlying components, in contrast to classical methods. The basic theory of independent component analysis was mainly developed in th...

  15. On independence in risk communication

    International Nuclear Information System (INIS)

    Lacronique, J. F.

    2006-01-01

    The term 'independence' is a common key word used by almost all stake holders in the field of nuclear safety regulation. The intention is to persuade the public that it can have more confidence and trust in the persons in charge, if their competence and judgment cannot be altered by any kind of political issue or personal interest. However, it is possible to discuss the reality of this claimed quality: how is it possible to verify that the organization that claim 'independence' really respect it? National expertise Institutions can show that they are independent from the industry, but can they claim total independence from the government? NGO have build a large part of their constituency on 'independence' from industry and governments, but are they independent from the ideological forces -sometimes very powerful - that support them? How can we achieve to make this noble word really meaningful? We will show through different examples, that 'independence' is by definition a fragile and versatile challenge, rather than a durable label. It has to be refreshed regularly and thoroughly. Risk communication, in that context, must respect principles which will build independence as a solid asset, and keep a certain distance with mere marketing purposes or candid wishful thinking

  16. Defining and Selecting Independent Directors

    Directory of Open Access Journals (Sweden)

    Eric Pichet

    2017-10-01

    Full Text Available Drawing from the Enlightened Shareholder Theory that the author first developed in 2011, this theoretical paper with practical and normative ambitions achieves a better definition of independent director, while improving the understanding of the roles he fulfils on boards of directors. The first part defines constructs like firms, Governance system and Corporate governance, offering a clear distinction between the latter two concepts before explaining the four main missions of a board. The second part defines the ideal independent director by outlining the objective qualities that are necessary and adding those subjective aspects that have turned this into a veritable profession. The third part defines the ideal process for selecting independent directors, based on nominating committees that should themselves be independent. It also includes ways of assessing directors who are currently in function, as well as modalities for renewing their mandates. The paper’s conclusion presents the Paradox of the Independent Director.

  17. Mineralogical, crystallographic and redox features of the earliest stages of fluid alteration in CM chondrites

    Science.gov (United States)

    Pignatelli, Isabella; Marrocchi, Yves; Mugnaioli, Enrico; Bourdelle, Franck; Gounelle, Matthieu

    2017-07-01

    The CM chondrites represent the largest group of hydrated meteorites and span a wide range of conditions, from less altered (i.e., CM2) down to heavily altered (i.e., CM1). The Paris chondrite is considered the least altered CM and thus enables the earliest stages of aqueous alteration processes to be deciphered. Here, we report results from a nanoscale study of tochilinite/cronstedtite intergrowths (TCIs) in Paris-TCIs being the emblematic secondary mineral assemblages of CM chondrites, formed from the alteration of Fe-Ni metal beads (type-I TCIs) and anhydrous silicates (type-II TCIs). We combined high-resolution transmission electron microscopy, scanning transmission X-ray microscopy and electron diffraction tomography to characterize the crystal structure, crystal chemistry and redox state of TCIs. The data obtained are useful to reconstruct the alteration conditions of Paris and to compare them with those of other meteorites. Our results show that tochilinite in Paris is characterized by a high hydroxide layer content (n = 2.1-2.2) regardless of the silicate precursors. When examined alongside other CMs, it appears that the hydroxide layer and iron contents of tochilinites correlate with the degree of alteration experienced by the chondrites. The Fe3+/ΣFe ratios of TCIs are high: 8-15% in tochilinite, 33-60% in cronstedtite and 70-80% in hydroxides. These observations suggest that alteration of CM chondrites took place under oxidizing conditions that could have been induced by significant H2 release during serpentinization. Similar results were recently reported in CR chondrites (Le Guillou et al., 2015), suggesting that the process(es) controlling the redox state of the secondary mineral assemblages were quite similar in the CM and CR parent bodies despite the different alteration conditions. According to our mineralogical and crystallographic survey, the formation of TCIs in Paris occurred at temperatures lower than 100 °C, under neutral, slightly alkaline

  18. Local dynamics of proteins and DNA evaluated from crystallographic B factors

    International Nuclear Information System (INIS)

    Schneider, Bohdan; Gelly, Jean-Christophe; Brevern, Alexandre G. de; Černý, Jiří

    2014-01-01

    surprising. The features discriminating different types of residues are less pronounced in structures with lower crystallographic resolution. Some of the observed trends are likely to be the consequence of improper refinement protocols that may need to be rectified

  19. Local dynamics of proteins and DNA evaluated from crystallographic B factors

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, Bohdan, E-mail: bohdan.schneider@gmail.com [Institute of Biotechnology AS CR, Videnska 1083, 142 20 Prague (Czech Republic); Gelly, Jean-Christophe; Brevern, Alexandre G. de [INSERM, U1134, DSIMB, 75739 Paris (France); Université Paris Diderot, Sorbonne Paris Cité, UMR-S 1134, 75739 Paris (France); Institut National de la Transfusion Sanguine (INTS), 75739 Paris (France); Laboratoire d’Excellence GR-Ex, 75739 Paris (France); Černý, Jiří [Institute of Biotechnology AS CR, Videnska 1083, 142 20 Prague (Czech Republic)

    2014-09-01

    surprising. The features discriminating different types of residues are less pronounced in structures with lower crystallographic resolution. Some of the observed trends are likely to be the consequence of improper refinement protocols that may need to be rectified.

  20. Comparative study on inorganic composition and crystallographic properties of cortical and cancellous bone.

    Science.gov (United States)

    Wang, Xiao-Yan; Zuo, Yi; Huang, Di; Hou, Xian-Deng; Li, Yu-Bao

    2010-12-01

    To comparatively investigate the inorganic composition and crystallographic properties of cortical and cancellous bone via thermal treatment under 700 °C. Thermogravimetric measurement, infrared spectrometer, X-ray diffraction, chemical analysis and X-ray photo-electron spectrometer were used to test the physical and chemical properties of cortical and cancellous bone at room temperature 250 °C, 450 °C, and 650 °C, respectively. The process of heat treatment induced an extension in the a-lattice parameter and changes of the c-lattice parameter, and an increase in the crystallinity reflecting lattice rearrangement after release of lattice carbonate and possible lattice water. The mineral content in cortical and cancellous bone was 73.2wt% and 71.5wt%, respectively. For cortical bone, the weight loss was 6.7% at the temperature from 60 °C to 250 °C, 17.4% from 250 °C to 450 °C, and 2.7% from 450 °C to 700 °C. While the weight loss for the cancellous bone was 5.8%, 19.9%, and 2.8 % at each temperature range, the Ca/P ratio of cortical bone was 1.69 which is higher than the 1.67 of stoichiometric HA due to the B-type CO₃²⁻ substitution in apatite lattice. The Ca/P ratio of cancellous bone was lower than 1.67, suggesting the presence of more calcium deficient apatite. The collagen fibers of cortical bone were arrayed more orderly than those of cancellous bone, while their mineralized fibers ollkded similar. The minerals in both cortical and cancellous bone are composed of poorly crystallized nano-size apatite crystals with lattice carbonate and possible lattice water. The process of heat treatment induces a change of the lattice parameter, resulting in lattice rearrangement after the release of lattice carbonate and lattice water and causing an increase in crystal size and crystallinity. This finding is helpful for future biomaterial design, preparation and application. Copyright © 2010 The Editorial Board of Biomedical and Environmental Sciences

  1. Evidence for a strong sulfur-aromatic interaction derived from crystallographic data.

    Science.gov (United States)

    Zauhar, R J; Colbert, C L; Morgan, R S; Welsh, W J

    2000-03-01

    We have uncovered new evidence for a significant interaction between divalent sulfur atoms and aromatic rings. Our study involves a statistical analysis of interatomic distances and other geometric descriptors derived from entries in the Cambridge Crystallographic Database (F. H. Allen and O. Kennard, Chem. Design Auto. News, 1993, Vol. 8, pp. 1 and 31-37). A set of descriptors was defined sufficient in number and type so as to elucidate completely the preferred geometry of interaction between six-membered aromatic carbon rings and divalent sulfurs for all crystal structures of nonmetal-bearing organic compounds present in the database. In order to test statistical significance, analogous probability distributions for the interaction of the moiety X-CH(2)-X with aromatic rings were computed, and taken a priori to correspond to the null hypothesis of no significant interaction. Tests of significance were carried our pairwise between probability distributions of sulfur-aromatic interaction descriptors and their CH(2)-aromatic analogues using the Smirnov-Kolmogorov nonparametric test (W. W. Daniel, Applied Nonparametric Statistics, Houghton-Mifflin: Boston, New York, 1978, pp. 276-286), and in all cases significance at the 99% confidence level or better was observed. Local maxima of the probability distributions were used to define a preferred geometry of interaction between the divalent sulfur moiety and the aromatic ring. Molecular mechanics studies were performed in an effort to better understand the physical basis of the interaction. This study confirms observations based on statistics of interaction of amino acids in protein crystal structures (R. S. Morgan, C. E. Tatsch, R. H. Gushard, J. M. McAdon, and P. K. Warme, International Journal of Peptide Protein Research, 1978, Vol. 11, pp. 209-217; R. S. Morgan and J. M. McAdon, International Journal of Peptide Protein Research, 1980, Vol. 15, pp. 177-180; K. S. C. Reid, P. F. Lindley, and J. M. Thornton, FEBS

  2. Significance of Dauphiné twins in crystallographic fabrics of quartz tectonites

    Science.gov (United States)

    Eske Sørensen, Bjørn

    2014-05-01

    Dauphine twins are commonly found in quartz tectonites, however their role in deformation processes are not completely understood. This study represents a new attempt to understand the interaction between slip systems and Dauphine twins in deforming quartz-rich rocks at different temperatures. There is no doubt that Dauphine twins are mobilized under stress as this has been shown by experiments for single crystals and in polycrystalline aggregates where distinct crystallographic fabrics develop in previously randomly oriented aggregates related to minimization of elastic energy (Tullis 1972). However in quartz tectonites the Dauphine twin process is a part of interplay between plastic deformation and recovery processes which depends on PT, strain-rate and fluid composition and availability. In quartz tectonites with Y-girdle C-axis (GBM-regime) fabrics Dauphiné twins are abundant, relating different parts of r- and z rhomb "comet" distributions. This is interpreted as completion between prism slip and Dauphiné twinning. Slip rotates grains such that CRSS is low on the prism planes, but then Dauphiné twin boundaries sweeps through the grain back to the orientation giving lower stored elastic energy. The faster recovery at higher temperatures gives subgrain walls slowing down twin movement across the mm-sized grain of the GBM regime. At lower temperatures in the SGR-regime grain-size is reduced and different rotations of the grains are happening due to the domination of rhomb and basal slip. Because recrystallization is effective relative to grain-size the grains are commonly free of internal strain and subgrain walls, allowing the favorably oriented Dauphiné twin member to sweep across the whole grain overwhelming the unfavorably oriented Dauphiné twin member. As a consequence high strain reduces the number of Dauphiné twins and quartz rhomb fabrics appear trigonal, missing the "comet" shape of the GBM regime rhomb fabrics. Since Dauphiné twinning is also

  3. Crystallographic analysis of the solid-state dewetting of polycrystalline gold film using automated indexing in a transmission electron microscope

    Directory of Open Access Journals (Sweden)

    S. A. Jang

    2015-12-01

    Full Text Available We analyzed the effect of crystallographic anisotropy on the morphological evolution of a 12-nm-thick gold film during solid-state dewetting at high temperatures using automated indexing tool in a transmission electron microscopy. Dewetting initiated at grain-boundary triple junctions adjacent to large grains resulting from abnormal grain growth driven by (111 texture development. Voids at the junctions developed shapes with faceted edges bounded by low-index crystal planes. The kinetic mobility of the edges varied with the crystal orientation normal to the edges, with a predominance of specific edges with the slowest retraction rates as the annealing time was increased.

  4. Crystallographic analysis of the solid-state dewetting of polycrystalline gold film using automated indexing in a transmission electron microscope

    Energy Technology Data Exchange (ETDEWEB)

    Jang, S. A.; Lee, H. J.; Oh, Y. J., E-mail: yjoh@hanbat.ac.kr [Department of Advanced Materials Science and Engineering, Hanbat National University, 125, Dongseo-daero, Yuseong-gu, Daejeon 305-719 (Korea, Republic of); Thompson, C. V.; Ross, C. A., E-mail: caross@mit.edu [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2015-12-01

    We analyzed the effect of crystallographic anisotropy on the morphological evolution of a 12-nm-thick gold film during solid-state dewetting at high temperatures using automated indexing tool in a transmission electron microscopy. Dewetting initiated at grain-boundary triple junctions adjacent to large grains resulting from abnormal grain growth driven by (111) texture development. Voids at the junctions developed shapes with faceted edges bounded by low-index crystal planes. The kinetic mobility of the edges varied with the crystal orientation normal to the edges, with a predominance of specific edges with the slowest retraction rates as the annealing time was increased.

  5. Multishell structure formation in Ni nanowire under uniaxial strain along <0 0 1> crystallographic direction: A molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Wang Li, E-mail: wanglihxf@sdu.edu.c [School of Mechanical and Electrical Engineering, Shandong University at Weihai, 180 Wenhuaxi Road, Weihai 264209 (China); Peng Chuanxiao [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Gong Jianhong [School of Mechanical and Electrical Engineering, Shandong University at Weihai, 180 Wenhuaxi Road, Weihai 264209 (China)

    2010-04-01

    Molecular dynamics simulations based upon embedded-atom-method potential are employed to explore the fracture behavior of Ni nanowire along <0 0 1> crystallographic direction at temperature of 300 K. We find the formation of (5,5) multishell structure (MS), which is transformed from (6,5) MS at the necking region of nanowire under the strain rate of 0.02%ps{sup -1}. A reorientation transformation from <0 0 1> to <1 1 0> is first detected before formation of (6,5) MS. The formed (5,5) MS is more stable and can be tensioned longer as lower strain rate is loaded.

  6. Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag alloys

    Directory of Open Access Journals (Sweden)

    Dongyan Liu

    2015-09-01

    Full Text Available The compositions and structures of thermodynamically stable or metastable precipitations in binary Mg-X (X=Sn, Y, Sc, Ag alloys are predicted using ab-initio evolutionary algorithm. The geometry optimizations of the predicted intermetallic compounds are carried out in the framework of density functional theory (DFT [1]. A complete list of the optimized crystallographic information (in cif format of the predicted intermetallic phases is presented here. The data is related to “Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag alloys” by Liu et al. [2].

  7. Effect of crystallographic orientation on the anodic formation of nanoscale pores/tubes in TiO 2 films

    Science.gov (United States)

    Kalantar-zadeh, K.; Sadek, A. Z.; Zheng, H.; Partridge, J. G.; McCulloch, D. G.; Li, Y. X.; Yu, X. F.; Wlodarski, W.

    2009-10-01

    Self-organized nanopores and nanotubes have been produced in thin films of titanium (Ti) prepared using filtered cathodic vacuum arc (FCVA), DC- and RF-sputter deposition systems. The anodization process was performed using a neutral electrolyte containing fluoride ions with an applied potential between 2 and 20 V (for clarity the results are only presented for 5 V). Scanning electron microscopy (SEM), atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques were used to characterise the films. It was found that the crystallographic orientation of the Ti films played a significant role in determining whether pores or tubes were formed during the anodic etching process.

  8. Logical independence and quantum randomness

    International Nuclear Information System (INIS)

    Paterek, T; Kofler, J; Aspelmeyer, M; Zeilinger, A; Brukner, C; Prevedel, R; Klimek, P

    2010-01-01

    We propose a link between logical independence and quantum physics. We demonstrate that quantum systems in the eigenstates of Pauli group operators are capable of encoding mathematical axioms and show that Pauli group quantum measurements are capable of revealing whether or not a given proposition is logically dependent on the axiomatic system. Whenever a mathematical proposition is logically independent of the axioms encoded in the measured state, the measurement associated with the proposition gives random outcomes. This allows for an experimental test of logical independence. Conversely, it also allows for an explanation of the probabilities of random outcomes observed in Pauli group measurements from logical independence without invoking quantum theory. The axiomatic systems we study can be completed and are therefore not subject to Goedel's incompleteness theorem.

  9. Logical independence and quantum randomness

    Energy Technology Data Exchange (ETDEWEB)

    Paterek, T; Kofler, J; Aspelmeyer, M; Zeilinger, A; Brukner, C [Institute for Quantum Optics and Quantum Information, Austrian Academy of Sciences, Boltzmanngasse 3, A-1090 Vienna (Austria); Prevedel, R; Klimek, P [Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Vienna (Austria)], E-mail: tomasz.paterek@univie.ac.at

    2010-01-15

    We propose a link between logical independence and quantum physics. We demonstrate that quantum systems in the eigenstates of Pauli group operators are capable of encoding mathematical axioms and show that Pauli group quantum measurements are capable of revealing whether or not a given proposition is logically dependent on the axiomatic system. Whenever a mathematical proposition is logically independent of the axioms encoded in the measured state, the measurement associated with the proposition gives random outcomes. This allows for an experimental test of logical independence. Conversely, it also allows for an explanation of the probabilities of random outcomes observed in Pauli group measurements from logical independence without invoking quantum theory. The axiomatic systems we study can be completed and are therefore not subject to Goedel's incompleteness theorem.

  10. Algae: America's Pathway to Independence

    National Research Council Canada - National Science Library

    Custer, James

    2007-01-01

    .... Oil dependency is an unacceptable risk to U.S. national strategy. This paper advocates independence from foreign oil by converting the national transportation fleet to biodiesel derived from algae...

  11. Independent production and Poisson distribution

    International Nuclear Information System (INIS)

    Golokhvastov, A.I.

    1994-01-01

    The well-known statement of factorization of inclusive cross-sections in case of independent production of particles (or clusters, jets etc.) and the conclusion of Poisson distribution over their multiplicity arising from it do not follow from the probability theory in any way. Using accurately the theorem of the product of independent probabilities, quite different equations are obtained and no consequences relative to multiplicity distributions are obtained. 11 refs

  12. Advantages of crystallographic fragment screening: functional and mechanistic insights from a powerful platform for efficient drug discovery.

    Science.gov (United States)

    Patel, Disha; Bauman, Joseph D; Arnold, Eddy

    2014-01-01

    X-ray crystallography has been an under-appreciated screening tool for fragment-based drug discovery due to the perception of low throughput and technical difficulty. Investigators in industry and academia have overcome these challenges by taking advantage of key factors that contribute to a successful crystallographic screening campaign. Efficient cocktail design and soaking methodologies have evolved to maximize throughput while minimizing false positives/negatives. In addition, technical improvements at synchrotron beamlines have dramatically increased data collection rates thus enabling screening on a timescale comparable to other techniques. The combination of available resources and efficient experimental design has resulted in many successful crystallographic screening campaigns. The three-dimensional crystal structure of the bound fragment complexed to its target, a direct result of the screening effort, enables structure-based drug design while revealing insights regarding protein dynamics and function not readily obtained through other experimental approaches. Furthermore, this "chemical interrogation" of the target protein crystals can lead to the identification of useful reagents for improving diffraction resolution or compound solubility. Copyright © 2014. Published by Elsevier Ltd.

  13. Identification of N-ethylmethylamine as a novel scaffold for inhibitors of soluble epoxide hydrolase by crystallographic fragment screening.

    Science.gov (United States)

    Amano, Yasushi; Tanabe, Eiki; Yamaguchi, Tomohiko

    2015-05-15

    Soluble epoxide hydrolase (sEH) is a potential target for the treatment of inflammation and hypertension. X-ray crystallographic fragment screening was used to identify fragment hits and their binding modes. Eight fragment hits were identified via soaking of sEH crystals with fragment cocktails, and the co-crystal structures of these hits were determined via individual soaking. Based on the binding mode, N-ethylmethylamine was identified as a promising scaffold that forms hydrogen bonds with the catalytic residues of sEH, Asp335, Tyr383, and Tyr466. Compounds containing this scaffold were selected from an in-house chemical library and assayed. Although the starting fragment had a weak inhibitory activity (IC50: 800μM), we identified potent inhibitors including 2-({[2-(adamantan-1-yl)ethyl]amino}methyl)phenol exhibiting the highest inhibitory activity (IC50: 0.51μM). This corresponded to a more than 1500-fold increase in inhibitory activity compared to the starting fragment. Co-crystal structures of the hit compounds demonstrate that the binding of N-ethylmethylamine to catalytic residues is similar to that of the starting fragment. We therefore consider crystallographic fragment screening to be appropriate for the identification of weak but promising fragment hits. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Advantages of Crystallographic Fragment Screening: Functional and Mechanistic Insights from a Powerful Platform for Efficient Drug Discovery

    Science.gov (United States)

    Patel, Disha; Bauman, Joseph D.; Arnold, Eddy

    2015-01-01

    X-ray crystallography has been an under-appreciated screening tool for fragment-based drug discovery due to the perception of low throughput and technical difficulty. Investigators in industry and academia have overcome these challenges by taking advantage of key factors that contribute to a successful crystallographic screening campaign. Efficient cocktail design and soaking methodologies have evolved to maximize throughput while minimizing false positives/negatives. In addition, technical improvements at synchrotron beamlines have dramatically increased data collection rates thus enabling screening on a timescale comparable to other techniques. The combination of available resources and efficient experimental design has resulted in many successful crystallographic screening campaigns. The three-dimensional crystal structure of the bound fragment complexed to its target, a direct result of the screening effort, enables structure-based drug design while revealing insights regarding protein dynamics and function not readily obtained through other experimental approaches. Furthermore, this “chemical interrogation” of the target protein crystals can lead to the identification of useful reagents for improving diffraction resolution or compound solubility. PMID:25117499

  15. Purification, crystallization and preliminary crystallographic analysis of the CBS pair of the human metal transporter CNNM4

    International Nuclear Information System (INIS)

    Gómez García, Inmaculada; Oyenarte, Iker; Martínez-Cruz, Luis Alfonso

    2011-01-01

    This work describes the purification and preliminary crystallographic analysis of the CBS-pair regulatory domain of the human ancient domain protein 4 (ACDP4), also known as CNNM4. This work describes the purification and preliminary crystallographic analysis of the CBS-pair regulatory domain of the human ancient domain protein 4 (ACDP4), also known as CNNM4. ACDP proteins represent the least-studied members of the eight different types of magnesium transporters that have been identified in mammals to date. In humans the ACDP family includes four members: CNNM1–4. CNNM1 acts as a cytosolic copper chaperone and has been associated with urofacial syndrome, whereas CNNM2 and CNNM4 have been identified as magnesium transporters. Interestingly, mutations in the CNNM4 gene have clinical consequences that are limited to retinal function and biomineralization and are considered to be the cause of Jalili syndrome, which consists of autosomal recessive cone-rod dystrophy and amelogenesis imperfecta. The truncated protein was overexpressed, purified and crystallized in the orthorhombic space group C222. The crystals diffracted X-rays to 3.6 Å resolution using synchrotron radiation. Matthews volume calculations suggested the presence of two molecules in the asymmetric unit, which were likely to correspond to a CBS module of the CBS pair of CNNM4

  16. Preliminary X-ray crystallographic analysis of the d-xylulose 5-phosphate phosphoketolase from Lactococcus lactis

    International Nuclear Information System (INIS)

    Petrareanu, Georgiana; Balasu, Mihaela C.; Zander, Ulrich; Scheidig, Axel J.; Szedlacsek, Stefan E.

    2010-01-01

    The expression, purification, preliminary crystallization and crystallographic analysis of phosphoketolase from L. lactis ssp. lactis (strain IL 1403) are reported. Phosphoketolases are thiamine diphosphate-dependent enzymes which play a central role in the pentose-phosphate pathway of heterofermentative lactic acid bacteria. They belong to the family of aldehyde-lyases and in the presence of phosphate ion cleave the carbon–carbon bond of the specific substrate d-xylulose 5-phosphate (or d-fructose 6-phosphate) to give acetyl phosphate and d-glyceraldehyde 3-phosphate (or d-erythrose 4-phosphate). Structural information about phosphoketolases is particularly important in order to fully understand their mechanism as well as the steric course of phosphoketolase-catalyzed reactions. Here, the purification, preliminary crystallization and crystallographic characterization of d-xylulose 5-phosphate phosphoketolase from Lactococcus lactis are reported. The presence of thiamine diphosphate during purification was essential for the enzymatic activity of the purified protein. The crystals belonged to the monoclinic space group P2 1 . Diffraction data were obtained to a resolution of 2.2 Å

  17. Food Independence of the Region

    Directory of Open Access Journals (Sweden)

    Vasiliy Vladimirovich Tyutyunik

    2016-06-01

    Full Text Available The article deals with such basic definitions as food security, food independence and food self- sufficiency of the region. The author shows the ambiguity problem of interpretations of these terms in the Russian legislation, which is especially evident in the transition from the national to the regional level. Using the example of legislative acts of some of the Russian Federation’s subjects the study demonstrates the incorrect use of mentioned terms. In author’s opinion, regional authorities in the Russian Federation must introduce amendments to the legislative documents concerning food security. To be more concrete, the regional authorities should either deny the goal of food independence for a particular region, or specify that the goal of reaching food independence for the region does not mean food self-sufficiency, but just import substitution on the regional level

  18. The crystallographic structure of the air-grown oxide on depleted uranium metal

    International Nuclear Information System (INIS)

    Jones, Christopher P.; Petherbridge, James R.; Davis, Sean A.; Jones, Jonathon A.; Scott, Thomas B.

    2016-01-01

    Highlights: • Oxidation of depleted uranium coupons under ambient conditions and 150 °C. • Oxide characterised using SEM, TEM and electron backscatter diffraction analysis, • Layer comprises of UO 2 crystallites 12 nm in diameter. • Preferred [110] growth direction normal to the surface of the metal. • Oxide growth direction is independent of the underlying crystal orientation. - Abstract: Oxide formation on depleted uranium metal was investigated using a combination of electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM) characterisation. Diffraction analysis of the oxide revealed an FCC crystalline formation of UO 2 crystallites whilst TEM data indicated an average grain size of 12 nm with a standard deviation of 3.8 nm. EBSD analysis revealed a preferential texture of [110] normal to the surface of the metal. This data implied that lattice matching between the oxide and the underlying metal did not occur, therefore, the observed preferential growth direction is independent of the underlying crystal orientation.

  19. Supplying safety and energy independence

    International Nuclear Information System (INIS)

    Maillard, D.

    2001-03-01

    The french Observatory of the Energy wonders about the energy independence notion. Many risks are possible: physical, economical, geo-political, social and ecological risks. Because those risks are numerous, the answers for a supplying safety are also numerous. In this context the energy policy is a difficult art which the public opinion needs to be more and more aware. (A.L.B.)

  20. Independent Study Project, Topic: Topology.

    Science.gov (United States)

    Notre Dame High School, Easton, PA.

    Using this guide and the four popular books noted in it, a student, working independently, will learn about some of the classical ideas and problems of topology: the Meobius strip and Klein bottle, the four color problem, genus of a surface, networks, Euler's formula, and the Jordan Curve Theorem. The unit culminates in a project of the students'…

  1. Charge independence and charge symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Miller, G A [Washington Univ., Seattle, WA (United States). Dept. of Physics; van Oers, W T.H. [Manitoba Univ., Winnipeg, MB (Canada). Dept. of Physics; [TRIUMF, Vancouver, BC (Canada)

    1994-09-01

    Charge independence and charge symmetry are approximate symmetries of nature, violated by the perturbing effects of the mass difference between up and down quarks and by electromagnetic interactions. The observations of the symmetry breaking effects in nuclear and particle physics and the implications of those effects are reviewed. (author). 145 refs., 3 tabs., 11 figs.

  2. Charge independence and charge symmetry

    International Nuclear Information System (INIS)

    Miller, G.A.

    1994-09-01

    Charge independence and charge symmetry are approximate symmetries of nature, violated by the perturbing effects of the mass difference between up and down quarks and by electromagnetic interactions. The observations of the symmetry breaking effects in nuclear and particle physics and the implications of those effects are reviewed. (author). 145 refs., 3 tabs., 11 figs

  3. The Regulatory Independence of FANR

    International Nuclear Information System (INIS)

    ALNuaimi, Fatema; Choi, Kwang Shik

    2012-01-01

    Regulatory independence is meant to provide a conservative system of policy making in order to comply with the problems that are forecasted upon the basis of assumptions. The Federal Authorization of Nuclear Regulation (FANR) is a regulatory commission that was formed to be regulatory body that governs the generation of nuclear power in United Arab Emirates. It was established under the UAE nuclear law (9/2009) as an independent regulatory body that was tasked with the regulation of all nuclear activities in the United Arab Emirates. As an independent body, FANR was tasked with ensuring that the regulation of the nuclear sector is done in effective and transparent manner to ensure its accountability to the people. Being independent, the regulatory body develops national nuclear regulations based on laid down safety standards by the International Atomic Energy Agency, ensuring that they are based on scientific and proven technologies The role of FANR is to ensure that the all corporations that undertake nuclear activities follow the laid down procedures and objectives and ensure safety measures are taken keenly to ensure the safety of the workers and the general public while at the same time ensuring the environment is free from nuclear radiations

  4. Characteristics of Independent Music Teachers

    Science.gov (United States)

    Upitis, Rena; Abrami, Philip C.; Brook, Julia; Boese, Karen; King, Matthew

    2017-01-01

    The purpose of the present study was to learn about the characteristics of independent music teachers, their beliefs about music teaching, and their studio practices. A self-report survey included questions about the teachers' (a) background experiences, (b) pedagogical approaches, (c) use of digital technologies, and (d) professional development…

  5. The Regulatory Independence of FANR

    Energy Technology Data Exchange (ETDEWEB)

    ALNuaimi, Fatema; Choi, Kwang Shik [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of)

    2012-05-15

    Regulatory independence is meant to provide a conservative system of policy making in order to comply with the problems that are forecasted upon the basis of assumptions. The Federal Authorization of Nuclear Regulation (FANR) is a regulatory commission that was formed to be regulatory body that governs the generation of nuclear power in United Arab Emirates. It was established under the UAE nuclear law (9/2009) as an independent regulatory body that was tasked with the regulation of all nuclear activities in the United Arab Emirates. As an independent body, FANR was tasked with ensuring that the regulation of the nuclear sector is done in effective and transparent manner to ensure its accountability to the people. Being independent, the regulatory body develops national nuclear regulations based on laid down safety standards by the International Atomic Energy Agency, ensuring that they are based on scientific and proven technologies The role of FANR is to ensure that the all corporations that undertake nuclear activities follow the laid down procedures and objectives and ensure safety measures are taken keenly to ensure the safety of the workers and the general public while at the same time ensuring the environment is free from nuclear radiations

  6. Study of the crystallographic and magnetic properties of cubic manganite spinels NiMn2O4

    International Nuclear Information System (INIS)

    Boucher, B.

    1969-01-01

    We study the variation of the crystallographic properties (inversion degree, position parameters and short range order) of the cubic spinel Mn ν Ni 1-ν [Mn 2ν Ni ν ]O 4 , as a function of the thermal treatment applied to the sample. ν lies between 0. 74 and 0. 93; the slower the sample is cooled the more inverse it is. We show, in a molecular field theory, that a system of three magnetic sublattices can afford a 'star' configuration. We establish the conditions of stability of such a structure and its evolution as a function of temperature is foreseen. Neutron diffraction measurements show that the magnetic structure of NiMn 2 O 4 at 4.2 K is a 'star' configuration and that with increasing temperature it becomes a collinear structure in agreement with the theory. Furthermore, we find an anomaly in the value of specific heat at the transition temperature between 'star' and collinear structures. (author) [fr

  7. Ion beam modification of thermal stress resistance of MgO single crystals with different crystallographic faces

    International Nuclear Information System (INIS)

    Gurarie, V.N.; Otsuka, P.H.; Williams, J.S.; Conway, M.J.

    2000-01-01

    Ion beam modification of thermal shock stress resistance of MgO single crystals with various crystallographic faces is investigated. The most stable crystal faces in terms of stress and damage resistance are established. Ion implantation is shown to reduce the temperature threshold of fracture for all crystal faces tested. The (111) face is demonstrated to be of highest stability compared to (110) and (100) faces in both implanted and unimplanted crystals. At the same time ion implantation substantially increases the microcrack density for all the faces tested and reduces the degree of fracture damage following thermal shock. The theoretical resistance parameters for various crystal faces are calculated using the continuum mechanics approach. The results are discussed on the basis of fracture mechanics principles and the effect of the implantation-induced lattice damage on crack nucleation

  8. Relationship between local deformation behavior and crystallographic features of as-quenched lath martensite during uniaxial tensile deformation

    International Nuclear Information System (INIS)

    Michiuchi, M.; Nambu, S.; Ishimoto, Y.; Inoue, J.; Koseki, T.

    2009-01-01

    Electron backscattering diffraction patterns were used to investigate the relationship between local deformation behavior and the crystallographic features of as-quenched lath martensite of low-carbon steel during uniform elongation in tensile tests. The slip system operating during the deformation up to a strain of 20% was estimated by comparing the crystal rotation of each martensite block after deformation of 20% strain with predictions by the Taylor and Sachs models. The results indicate that the in-lath-plane slip system was preferentially activated compared to the out-of-lath-plane system up to this strain level. Further detailed analysis of crystal rotation at intervals of approximately 5% strain confirmed that the constraint on the operative slip system by the lath structure begins at a strain of 8% and that the local strain hardening of the primary slip systems occurred at approximately 15% strain.

  9. Electrical properties of NiAs-type MnTe films with preferred crystallographic plane of (110)

    Energy Technology Data Exchange (ETDEWEB)

    Yang, L.; Wang, Z. H., E-mail: zhwang@imr.ac.cn; Zhang, Z. D. [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016 (China)

    2016-01-28

    NiAs-type manganese telluride (MnTe) films with preferred crystallographic plane of (110) were prepared on Si/SiO{sub 2} substrates by pulsed laser deposition. X-ray diffraction (XRD) of the films was studied at different temperatures. The XRD peak of MnTe (110) films shifts to higher angle with decreasing temperature, showing the decrease of the lattice parameter. Resistivity of the films was studied in the temperature range of 2–350 K. The bump between 150 and 250 K was observed in the films, which may be related to the special s-d and p-d overlaps induced by the compressed lattice. The magnon drag effect near its Néel temperature T{sub N} and enlarged magnetic-elastic coupling below 100 K were observed and analyzed in details.

  10. Crystallization and preliminary crystallographic studies of a cysteine protease inhibitor from the human nematode parasite Ascaris lumbricoides

    International Nuclear Information System (INIS)

    Liu, Sanling; Dong, Jianmei; Mei, Guoqiang; Liu, Guiyun; Xu, Wei; Su, Zhong; Liu, Jinsong

    2011-01-01

    A recombinant cysteine protease inhibitor from the human nematode parasite A. lumbricoides has been overexpressed in E. coli, purified and crystallized. Diffraction data were collected to 2.1 Å resolution. The cysteine protease inhibitor from Ascaris lumbricoides, a roundworm that lives in the human intestine, may be involved in the suppression of human immune responses. Here, the molecular cloning, protein expression and purification, preliminary crystallization and crystallographic characterization of the cysteine protease inhibitor from A. lumbricoides are reported. The rod-shaped crystal belonged to space group C2, with unit-cell parameters a = 99.40, b = 37.52, c = 62.92 Å, β = 118.26°. The crystal diffracted to 2.1 Å resolution and contained two molecules in the asymmetric unit

  11. Ion beam modification of thermal stress resistance of MgO single crystals with different crystallographic faces

    International Nuclear Information System (INIS)

    Gurarie, V.N.; Otsuka, P.H.; Jamieson, D.N.; Williams, J.S.; Conway, M.

    1999-01-01

    Ion beam modification of thermal shock stress and damage resistance of MgO single crystals with various crystallographic faces is investigated. The most stable crystal faces in terms of stress and damage resistance are established. Ion implantation is shown to reduce the temperature threshold of fracture for all crystal faces tested. The (111) face is demonstrated to be of highest stability compared to (110) and (100) faces in both implanted and unimplanted crystals. At the same time ion implantation substantially increases the microcrack density for the faces tested and reduces the degree of fracture damage following thermal shock. The microcrack density is found to be highest in the crystals with (110) face in comparison with the (001) and (111) faces. The effect is analysed using fracture mechanics principles and discussed in terms of the implantation-induced lattice damage

  12. Simultaneous incorporation of carbonate and fluoride in synthetic apatites: Effect on crystallographic and physico-chemical properties.

    Science.gov (United States)

    Yao, Fang; LeGeros, John P; LeGeros, Racquel Z

    2009-07-01

    The mineral in bone is an impure hydroxyapatite, with carbonate as the chief minor substituent. Fluoride has been shown to stimulate osteoblastic activity and inhibit osteoclastic resorption in vitro. CO(3)- and F-substituted apatite (CFA) has been considered as potential bone graft material for orthopedic and dental applications. The objective of this study was to determine the effects of simultaneously incorporated CO(3) and F on the crystallographic physico-chemical properties of apatite. The results showed that increasing CO(3) and Na content in apatites with relatively constant F concentration caused a decrease in crystallite size and an increase in the extent of calcium release; increasing F content in apatites with relatively constant CO(3) concentration caused an increase in crystallite size and a decrease in the extent of Ca release. These findings suggest that CFAs as bone graft materials of desired solubility can be prepared by manipulating the relative concentrations of CO(3) and F incorporated in the apatite.

  13. Crystallographic characterization of single-ortho, N-substituted acetanilide derivatives

    International Nuclear Information System (INIS)

    Boeyens, J.C.A.; Denner, L.; Painter, S.; Staskun, B.

    1987-01-01

    The crystal and molecular structures of the three single-ortho, N-substituted amide derivatives, acet-2'-bromo-N-(p-nitrobenzyl)anilide, 3',5'-dimethyl-N-ethyl-2,2,2',4'-tetrachlorobenzoylacetanilide, and difluoro[(1-phenyl-2-(o-ethylphenyl-N-benzylcarbamoyl)vinyl)oxy]borane, have been determined by X-ray diffraction analysis. In each case, the amide carbonyl group was found in the exo-conformation, independent of the nature of the acyl group. The observed conformations correlate well with solution structures, inferred from n.m.r. data

  14. Erbium-ion implantation into various crystallographic cuts of Al{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Nekvindova, P. [Department of Inorganic Chemistry, Institute of Chemical Technology, Technicka 5, 166 28 Prague 6 (Czech Republic); Mackova, A.; Malinsky, P. [Nuclear Physics Institute of the Academy of Sciences of the Czech Republic v.v.i., 250 68 Rez (Czech Republic); Department of Physics, Faculty of Science, J.E. Purkinje University, Ceske mladeze 8, 400 96 Usti nad Labem (Czech Republic); Cajzl, J.; Svecova, B. [Department of Inorganic Chemistry, Institute of Chemical Technology, Technicka 5, 166 28 Prague 6 (Czech Republic); Oswald, J. [Institute of Physics, Academy of Sciences of the Czech Republic, v.v.i., Cukrovarnicka 10, 162 53 Prague (Czech Republic); Wilhelm, R.A. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01314 Dresden (Germany); Technische Universität Dresden, 01062 Dresden (Germany)

    2015-12-15

    This paper reports on the importance of crystallographic cuts with a different orientation on the luminescent properties and structural changes of Al{sub 2}O{sub 3} implanted with Er{sup +} ions at 190 keV and with a fluence of 1.0 × 10{sup 16} cm{sup −2}. Post-implantation annealing at 1000 °C in oxygen atmosphere was also done. The chemical compositions and erbium concentration-depth profiles of implanted layers were studied by Rutherford Backscattering Spectrometry (RBS) and compared to SRIM simulations. The same value of the maximum erbium concentration (up to 2 at.%) was observed at a depth of about 40 nm for all crystallographic cuts. The structural properties of the prepared layers were characterised by RBS/channelling. The relative amount of disordered atoms of 70–80% was observed in the prepared implanted layers and discussed for various cuts. It has been found that erbium is positioned randomly in the Al{sub 2}O{sub 3} crystalline matrix, and no preferential positions appeared even after the annealing procedure. Erbium luminescence properties were measured in the wavelength range of 1440–1650 nm for all samples. As-implanted Al{sub 2}O{sub 3} samples had a significant luminescence band at 1530 nm. The best luminescence was repeatedly observed in the 〈0 0 0 1〉 cut of Al{sub 2}O{sub 3}. The annealing procedure significantly improved the luminescent properties.

  15. Synthesis, structure and magnetic properties of crystallographically aligned CuCr{sub 2}Se{sub 4} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Esters, Marco [Department of Chemistry, University of Oregon, Eugene, OR 97403 (United States); Liebig, Andreas [Institut für Physik, Universität Augsburg, 86159 Augsburg (Germany); Ditto, Jeffrey J.; Falmbigl, Matthias [Department of Chemistry, University of Oregon, Eugene, OR 97403 (United States); Albrecht, Manfred [Institut für Physik, Universität Augsburg, 86159 Augsburg (Germany); Johnson, David C., E-mail: davej@uoregon.edu [Department of Chemistry, University of Oregon, Eugene, OR 97403 (United States)

    2016-06-25

    We report the low temperature synthesis of highly textured CuCr{sub 2}Se{sub 4} thin films using the modulated elemental reactant (MER) method. The structure of CuCr{sub 2}Se{sub 4} is determined for the first time in its thin film form and exhibits cell parameters that are smaller than found in bulk CuCr{sub 2}Se{sub 4}. X-ray diffraction and precession electron diffraction show a strong degree of crystallographic alignment of the crystallites, where the <111> axis is oriented perpendicular to the substrate surface, while being rotationally disordered within the plane. Temperature and field dependent in-plane and out-of-plane magnetization measurements show that the film is ferromagnetic with a Curie temperature of 406 K CuCr{sub 2}Se{sub 4} synthesized utilizing the MER method shows stronger magnetic anisotropy (effective anisotropy: 1.82 × 10{sup 6} erg cm{sup −3}; shape anisotropy: 1.07 × 10{sup 6} erg cm{sup −3}), with the easy axis lying out of plane, and a larger magnetic moment (6 μ{sub B}/f.u.) than bulk CuCr{sub 2}Se{sub 4}. - Highlights: • Crystallographically aligned, phase pure CuCr{sub 2}Se{sub 4} were synthesized. • The degree of alignment decreases with annealing time. • The films are ferromagnetic with the easy axis along the <111> direction. • The magnetization is larger than bulk CuCr{sub 2}Se{sub 4} or other CuCr{sub 2}Se{sub 4} films made to date.

  16. Estimation of the crystallographic strain limit during the reversible β ⇄ α″ martensitic transformation in titanium shape memory alloys

    Science.gov (United States)

    Zhukova, Yu. S.; Petrzhik, M. I.; Prokoshkin, S. D.

    2010-11-01

    Three methods are described to calculate the crystallographic strain limit that is determined by the maximum deformation of the crystal lattice in the reversible βbcc ⇄ α″orth martensitic transformation and ensures pseudoelastic deformation accumulation and shape recovery in Ti-Nb-Ta alloys.

  17. Characterization of a defective PbWO4 crystal cut along the a-c crystallographic plane: structural assessment and a novel photoelastic stress analysis

    Science.gov (United States)

    Montalto, L.; Natali, P. P.; Daví, F.; Mengucci., P.; Paone, N.; Rinaldi, D.

    2017-12-01

    Among scintillators, the PWO is one of the most widely used, for instance in CMS calorimeter at CERN and PANDA project. Crystallographic structure and chemical composition as well as residual stress condition, are indicators of homogeneity and good quality of the crystal. In this paper, structural characterization of a defective PbWO4 (PWO) crystal has been performed by X-ray Diffraction (XRD), Energy Dispersive Spectroscopy (EDS) and Photoelasticity in the unusual (a, c) crystallographic plane. XRD and EDS analysis have been used to investigate crystallographic orientation and chemical composition, while stress distribution, which indicates macroscopic inhomogeneities and defects, has been obtained by photoelastic approaches, in Conoscopic and Sphenoscopic configuration. Since the sample is cut along the (a, c) crystallographic plane, a new method is proposed for the interpretation of the fringe pattern. The structural analysis has detected odds from the nominal lattice dimension, which can be attributed to the strong presence of Pb and W. A strong inhomogeneity over the crystal sample has been revealed by the photoelastic inspection. The results give reliability to the proposed procedure which is exploitable in crystals with other structures.

  18. Crystallographic dependent in-situ CBr4 selective nano-area etching and local regrowth of InP/InGaAs by MOVPE

    DEFF Research Database (Denmark)

    Kuznetsova, Nadezda; Kulkova, Irina; Semenova, Elizaveta

    2014-01-01

    Selective area etching and growth in the metalorganic vapor phase epitaxy (MOVPE) reactor on nano-scale structures have been examined. Using different mask orientations, crystallographic dependent etching of InP can be observed when carbon tetrabromide (CBr4) is used as an etchant. Scanning...

  19. Crystallographic preferred orientations of exhumed subduction channel rocks from the Eclogite Zone of the Tauern Window (Eastern Alps, Austria), and implications on rock elastic anisotropies at great depths

    Czech Academy of Sciences Publication Activity Database

    Keppler, R.; Ullemeyer, K.; Behrmann, J. H.; Stipp, M.; Kurzawski, R. M.; Lokajíček, Tomáš

    647/648, April (2015), s. 89-104 ISSN 0040-1951 Institutional support: RVO:67985831 Keywords : crystallographic preferred orientation * eclogite Zone * elastic properties * P-wave anisotropy * retrogression of eclogites * subduction channel Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 2.650, year: 2015

  20. A synthesis, X-ray crystallographic and vibrational studies of guanidinium o-nitrobenzoate hydrate. New NLO crystal in guanidinium nitrobenzoate family

    Science.gov (United States)

    Drozd, Marek; Daszkiewicz, Marek

    2018-06-01

    According to literature data the two crystals are known: guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate. Both compounds belong to noncetrosymmetric crystallographic systems are consider as second order generators in nonlinear optic (NLO). For each of these crystals the detailed crystallographic, theoretical calculations and vibrational studies were performed. It is interesting that nitrobenzoic acid create tree variety of compounds ((2) ortho-, (3) meta- and (4) para-) what any data for third member of guanidinium nitrobenzoate crystal were not known. The guanidinium o-nitrobenzoate hydrate crystal was synthesized first time. The performed X-ray crystallographic study shown that crystal belongs to space group without macroscopic symmetry center. Additionally, the vibrational spectra (intensities, frequencies and PED analysis) of investigated compound are presented. These results are compared with theoretical calculations for equilibrium geometry and vibrational properties. Furthermore, the results of the theoretical approach include HOMO and LUMO energies and first order hyperpolarizability were obtained, also. On the basis of these data the crystal was classified as second order generator. All obtained results are compared with previous literature data of guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate compounds. Surprisingly, each of examined crystal belongs to different crystallographic system and shows different vibrational properties.

  1. Field development finance for independents

    International Nuclear Information System (INIS)

    Whyatt, A.S.

    1995-01-01

    Worldwide, oil and gas reserves are in decline, and independents own relatively little of them, say 13 percent of the oil reserves and 22 percent of the gas reserves. Over the five years 1989-93, the oil reserves of majors declined by 4.5 percent, while those of independents rose 17 percent; each experienced a rise in gas reserves of 6-7 percent. Partly because of this gentle decline in world reserves, but much more because of the decline in oil and gas commodity prices, the value of the reserves, expressed in terms of future production, has been declining substantially. In 1993, when these data were last recorded, the discounted future net cash flows in the United States were 40 percent below their 1990 peak of $135 billion, and foreign net cash flows were 35 percent lower than the 1990 peak of $140 billion. (author)

  2. A definition of background independence

    International Nuclear Information System (INIS)

    Gryb, Sean

    2010-01-01

    We propose a definition for background (in)/dependence in dynamical theories of the evolution of configurations that have a continuous symmetry and test this definition on particle models and on gravity. Our definition draws from Barbour's best matching framework developed for the purpose of implementing spatial and temporal relationalism. Among other interesting theories, general relativity can be derived within this framework in novel ways. We study the detailed canonical structure of a wide range of best matching theories and show that their actions must have a local gauge symmetry. When gauge theory is derived in this way, we obtain at the same time a conceptual framework for distinguishing between background-dependent and -independent theories. Gauge invariant observables satisfying Kuchar's criterion are identified and, in simple cases, explicitly computed. We propose a procedure for inserting a global background time into temporally relational theories. Interestingly, using this procedure in general relativity leads to unimodular gravity.

  3. [Accreditation of Independent Ethics Committees].

    Science.gov (United States)

    Ramiro Avilés, Miguel A

    According to Law 14/2007 and Royal Decree 1090/2015, biomedical research must be assessed by an Research Ethics Committee (REC), which must be accredited as an Research ethics committee for clinical trials involving medicinal products (RECm) if the opinion is issued for a clinical trial involving medicinal products or clinical research with medical devices. The aim of this study is to ascertain how IEC and IECm accreditation is regulated. National and regional legislation governing biomedical research was analysed. No clearly-defined IEC or IECm accreditation procedures exist in the national or regional legislation. Independent Ethics Committees are vital for the development of basic or clinical biomedical research, and they must be accredited by an external body in order to safeguard their independence, multidisciplinary composition and review procedures. Copyright © 2016 SESPAS. Publicado por Elsevier España, S.L.U. All rights reserved.

  4. 2'-Fluoro-3',5'-dimethoxy-acetanilide.

    Science.gov (United States)

    Xie, Kai; Lou, Yuan-Yuan; Zheng, Jin; Zhao, Qing-Jie; Wei, Ya-Bing

    2008-12-24

    Mol-ecules of the title compound, C(10)H(12)FNO(3), are nearly planar considering all non-H atoms with a mean deviation of 0.0288 Å. Mol-ecules are linked through inter-molecular N-H⋯O and N-H⋯F hydrogen bonds.

  5. 1,5-Bis(1-phenyl-ethyl-idene)thio-carbono-hydrazide.

    Science.gov (United States)

    Feng, Lei; Ji, Haiwei; Wang, Renliang; Ge, Haiyan; Li, Li

    2011-06-01

    The title mol-ecule, C(17)H(18)N(4)S, is not planar, as indicated by the dihedral angle of 27.24 (9)° between the two benzene rings. In the crystal, inter-molecular N-H⋯S hydrogen bonds link pairs of mol-ecules into inversion dimers.

  6. RIPE [robot independent programming environment]: A robot independent programming environment

    International Nuclear Information System (INIS)

    Miller, D.J.; Lennox, R.C.

    1990-01-01

    Remote manual operations in radiation environments are typically performed very slowly. Sensor-based computer-controlled robots hold great promise for increasing the speed and safety of remote operations; however, the programming of robotic systems has proven to be expensive and difficult. Generalized approaches to robot programming that reuse available software modules and employ programming languages which are independent of the specific robotic and sensory devices being used are needed to speed software development and increase overall system reliability. This paper discusses the robot independent programming environment (RIPE) developed at Sandia National Laboratories (SNL). The RIPE is an object-oriented approach to robot system architectures; it is a software environment that facilitates rapid design and implementation of complex robot systems for diverse applications. An architecture based on hierarchies of distributed multiprocessors provides the computing platform for a layered programming structure that models applications using software objects. These objects are designed to support model-based automated programming of robotic and machining devices, real-time sensor-based control, error handling, and robust communication

  7. Independent EEG sources are dipolar.

    Directory of Open Access Journals (Sweden)

    Arnaud Delorme

    Full Text Available Independent component analysis (ICA and blind source separation (BSS methods are increasingly used to separate individual brain and non-brain source signals mixed by volume conduction in electroencephalographic (EEG and other electrophysiological recordings. We compared results of decomposing thirteen 71-channel human scalp EEG datasets by 22 ICA and BSS algorithms, assessing the pairwise mutual information (PMI in scalp channel pairs, the remaining PMI in component pairs, the overall mutual information reduction (MIR effected by each decomposition, and decomposition 'dipolarity' defined as the number of component scalp maps matching the projection of a single equivalent dipole with less than a given residual variance. The least well-performing algorithm was principal component analysis (PCA; best performing were AMICA and other likelihood/mutual information based ICA methods. Though these and other commonly-used decomposition methods returned many similar components, across 18 ICA/BSS algorithms mean dipolarity varied linearly with both MIR and with PMI remaining between the resulting component time courses, a result compatible with an interpretation of many maximally independent EEG components as being volume-conducted projections of partially-synchronous local cortical field activity within single compact cortical domains. To encourage further method comparisons, the data and software used to prepare the results have been made available (http://sccn.ucsd.edu/wiki/BSSComparison.

  8. A crystallographic and spectroscopic study of crystal sites in the 'spinel' structure; Etude cristallographique et spectroscopique des sites cristallins dans la structure 'spinelle'

    Energy Technology Data Exchange (ETDEWEB)

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

    1967-06-15

    A crystallographic study on magnesium aluminates led to the determination of crystal site average distortion. A spectroscopic study of transition elements doped spinels gave the position of the doping element in tetrahedral (A) or octahedral (B) sites, and the local distortion of the latter. The comparison of average and local parameters points to differences in the behaviour of doping elements and shows the size of (A) sites are independent of the host crystal composition while the average size of (B) sites varies with the composition. (author) [French] Une etude cristallographique des aluminates de magnesium a permis de determiner la deformation moyenne des sites cristallins. Une etude spectroscopique des aluminates de magnesium dopes avec des elements de transition a permis de localiser les dopants entre les sites tetraedriques (A) et octaedriques (B) et d'etudier la deformation locale de ces sites. La comparaison entre les parametres moyens et locaux a caracterise le comportement du dopant et montre que les dimensions des sites (A) sont independantes de la composition de la matrice, alors que les caracteristiques geometriques moyennes des sites (B) varient continument avec la composition. (auteur)

  9. A conformation-dependent stereochemical library improves crystallographic refinement even at atomic resolution

    International Nuclear Information System (INIS)

    Tronrud, Dale E.; Karplus, P. Andrew

    2011-01-01

    A script was created to allow SHELXL to use the new CDL v.1.2 stereochemical library which defines the target values for main-chain bond lengths and angles as a function of the residue’s ϕ/ψ angles. Test refinements using this script show that the refinement behavior of structures at resolutions even better than 1 Å is substantially enhanced by the use of the new conformation-dependent ideal geometry paradigm. To utilize a new conformation-dependent backbone-geometry library (CDL) in protein refinements at atomic resolution, a script was written that creates a restraint file for the SHELXL refinement program. It was found that the use of this library allows models to be created that have a substantially better fit to main-chain bond angles and lengths without degrading their fit to the X-ray data even at resolutions near 1 Å. For models at much higher resolution (∼0.7 Å), the refined model for parts adopting single well occupied positions is largely independent of the restraints used, but these structures still showed much smaller r.m.s.d. residuals when assessed with the CDL. Examination of the refinement tests across a wide resolution range from 2.4 to 0.65 Å revealed consistent behavior supporting the use of the CDL as a next-generation restraint library to improve refinement. CDL restraints can be generated using the service at http://pgd.science.oregonstate.edu/cdl_shelxl/

  10. On Judicial and Quasi-Judicial Independence

    NARCIS (Netherlands)

    Comtois, Suzanne; de Graaf, K.J.

    2013-01-01

    'Principles of judicial and quasi-judicial independence are fundamental to all democracies and yet, the notion of independence is still elusive. What is judicial and quasi-judicial independence and why is it important? From whom and what are the judiciary and other adjudicators to be independent? Is

  11. Worker flag. Independent Electrical Policy

    International Nuclear Information System (INIS)

    Bahen, D.

    2000-01-01

    This work analyses the initiative of privatization of the Mexican Electric Industry and also it is showed the incoherence of this mistaken proposal. Along the same line is analysed tthe situation of the National Electric Sector and the working process for the distinct types of electric generation just as the syndical and labor situations. In consequence it is proposed an Independent Electrical Policy, which includes the integration of the Nationalized Electric Industry, the syndical union and the Unique Collective Contract. The purpose of this work is to contribute to the success of the electrical and nuclear struggle always maintaining in rising position the red flag of the proletariat. The author considers that the privatization means mercantilization of the human necessities. The privatization is not inevitable at condition of to exercise consequently the political actions necessary through alternatives includes: the worker control of production, research, and the National Electric strike. (Author)

  12. Ergodic theory independence and dichotomies

    CERN Document Server

    Kerr, David

    2016-01-01

    This book provides an introduction to the ergodic theory and topological dynamics of actions of countable groups. It is organized around the theme of probabilistic and combinatorial independence, and highlights the complementary roles of the asymptotic and the perturbative in its comprehensive treatment of the core concepts of weak mixing, compactness, entropy, and amenability. The more advanced material includes Popa's cocycle superrigidity, the Furstenberg-Zimmer structure theorem, and sofic entropy. The structure of the book is designed to be flexible enough to serve a variety of readers. The discussion of dynamics is developed from scratch assuming some rudimentary functional analysis, measure theory, and topology, and parts of the text can be used as an introductory course. Researchers in ergodic theory and related areas will also find the book valuable as a reference.

  13. Analysis of the crystallographic signature of electron beam welds in Cu: implications for variations in etching characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Trimby, Patrick (Oxford Instruments Nordiska AB, Lidingoe (Sweden))

    2009-06-15

    The proposed design for the long term disposal of radioactive waste in Sweden involves the use of corrosion-resistant copper containers. The manufacture of these containers involves the welding of forged lids onto fabricated copper tubes; however, it has been reported (SKB report TR-02-07) that the grain sizes obtained in the lids and bottoms is much coarser than in the side walls (the tubes). The electro beam welding (EBW) of the lids onto the tubes also produces significant grain coarsening, as well as the growth of intermetallic phases at grain boundaries (SKB report TR-06-01). One of the fundamental questions regarding the suitability of these containers concerns the distribution and nature of corrosion at the lid-wall interface. Previous studies have focused on the possibility of grain boundary corrosion, and have concluded that the boundary corrosion is limited and is not likely to adversely affect the properties of the containers. However, differences in the corrosion/etching characteristics between the lid, the wall and the weld areas are observed. The cylinder wall shows reduced boundary etching compared to the weld area and the cylinder lid. This preliminary study investigates whether these differences can be explained by the crystallographic characteristics of the copper in these regions. A single sample, taken from an electron beam welded canister lid, was analysed using electron backscattered diffraction: a summary of the results from this study and some preliminary conclusions are presented in this report

  14. Different slip systems controlling crystallographic preferred orientation and intracrystalline deformation of amphibole in mylonites from the Neyriz mantle diapir, Iran

    Science.gov (United States)

    Elyaszadeh, Ramin; Prior, David J.; Sarkarinejad, Khalil; Mansouri, Hadiseh

    2018-02-01

    A deformed layered gabbro and a mylonitic gabbro sample from the marginal shear zone of the Neyriz mantle diapir in Iran were analyzed using electron backscatter diffraction (EBSD). Both samples have the common amphibole crystallographic preferred orientation (CPO) in which (100) lies perpendicular to foliation and parallel to lineation. Amphibole grains in the layered gabbro sample have little internal deformation, whereas in the mylonitic gabbro sample the amphibole grains are strongly distorted and contain low angle grain boundaries. There is a subtle change in CPO as a function of grain size in the mylonitic gabbro. Coarse grains (porphyroclasts) have a (100) CPO oriented with the main foliation reference frame whilst fine grains have a (100) CPO oriented with the C‧ shear bands. Detailed analysis of porphyroclast distortions and subgrain boundary trace analysis suggests that hard slip systems, most particularly (110) control intracrystalline deformation. Schmid factor analysis suggest that these slip systems are not involved in foliation formation but are linked kinematically to C‧ shear bands. It is unlikely that the slip systems that control intracrystalline deformation are important in CPO formation. We interpret that subgrain rotation recrystallization lead to grain size reduction and the elongate recrystallized grains were rotated towards the C‧ shear bands by grain boundary sliding. This rigid body rotation, possibly in combination with easy slip on (100) are considered the main cause of CPO formation. Amphibole zonation patterns in the layered gabbro sample suggest that oriented growth of amphibole may have contributed to CPO.

  15. The mimivirus R355 gene product: preliminary crystallographic analysis of a putative ubiquitin-like protein-specific protease

    International Nuclear Information System (INIS)

    Jeudy, Sandra; Lartigue, Audrey; Mansuelle, Pascal; Ogata, Yuki; Abergel, Chantal

    2010-01-01

    The genome sequence of mimivirus, the largest known double-stranded DNA virus, encodes a putative protease: the R355 gene product. Its expression in E. coli, its crystallization and the preliminary phasing of a MAD data set using the selenium signal present in a crystal of recombinant selenomethionine-substituted protein are reported. The complete genome sequence of the largest known double-stranded DNA virus, mimivirus, reveals the presence of a gene (denoted R355) that potentially encodes a cysteine protease that is expressed late (after 6 h) in the infectious cycle of the virus. In order to verify a sequence-based functional prediction and understand its role during the infectious process, the R355 protein was produced to assay its proteolytic activity and solve its three-dimensional structure. Here, the preliminary crystallographic analysis of the recombinant viral protein is reported. The crystals belonged to the orthorhombic space group P2 1 2 1 2 1 , with a monomer in the asymmetric unit. A MAD data set was used for preliminary phasing using the selenium signal from a selenomethionine-substituted protein crystal

  16. Effect of Thermomechanical Processing and Crystallographic Orientation on the Corrosion Behavior of API 5L X70 Pipeline Steel

    Science.gov (United States)

    Ohaeri, Enyinnaya; Omale, Joseph; Eduok, Ubong; Szpunar, Jerzy

    2018-04-01

    This work presents the electrochemical response of X70 pipeline steel substrates thermomechanically processed at different conditions. The WE sample was hot rolled at a temperature range of 850 °C to 805 °C and cooled at a rate of 42.75 °C/s. Another sample WD was hot rolled from 880 °C to 815 °C and cooled at a faster rate of 51.5 °C/s. Corrosion tests were conducted electrochemically by potentiodynamic polarization in hydrogen-charged and non-hydrogen-charged environments. A lower corrosion rate was measured with hydrogen charging due to the rapid formation of corrosion product film on pipeline substrate, but WE specimen emerged as the most susceptible to corrosion with and without hydrogen charging. Variations in thermomechanical rolling conditions influenced grain orientation, protective film properties, corrosion, and cracking behavior on both specimens. Cracks were seen in both specimens after hydrogen charging, but specimen WE experienced a more intense deterioration of protective corrosion product film and subsequent cracking. A large part of specimen WD retained its protective corrosion product film after the polarization test, and sites where spalling occurred resulted in pitting with less cracking. Despite weak crystallographic texture noticed in both specimens, WD showed a higher intensity of corrosion-resistant 111||ND-oriented grains, while WE showed a more random distribution of 111||ND-, 011||ND-, and 001||ND-oriented grains with a lower intensity.

  17. Crystallographic features related to a van der Waals coupling in the layered chalcogenide FePS{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Murayama, Chisato; Okabe, Momoko; Fukuda, Koichiro [Department of Materials Science and Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku Nagoya 466-8555 (Japan); Urushihara, Daisuke; Asaka, Toru, E-mail: asaka.toru@nitech.ac.jp [Department of Materials Science and Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku Nagoya 466-8555 (Japan); Frontier Research Institute for Materials Science, Nagoya Institute of Technology, Gokiso-cho, Showa-ku Nagoya 466-8555 (Japan); Isobe, Masahiko [Max Planck Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Yamamoto, Kazuo [Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587 (Japan); Matsushita, Yoshitaka [Research Network and Facility Services Division, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047 (Japan)

    2016-10-14

    We investigated the crystallographic structure of FePS{sub 3} with a layered structure using transmission electron microscopy and powder X-ray diffraction. We found that FePS{sub 3} forms a rotational twin structure with the common axis along the c*-axis. The high-resolution transmission electron microscopy images revealed that the twin boundaries were positioned at the van der Waals gaps between the layers. The narrow bands of dark contrast were observed in the bright-field transmission electron microscopy images below the antiferromagnetic transition temperature, T{sub N} ≈ 120 K. Low-temperature X-ray diffraction showed a lattice distortion; the a- and b-axes shortened and lengthened, respectively, as the temperature decreased below T{sub N.} We propose that the narrow bands of dark contrast observed in the bright-field transmission electron microscopy images are caused by the directional lattice distortion with respect to each micro-twin variant in the antiferromagnetic phase.

  18. Realization of highly crystallographic three-dimensional nanosheets by a stress-induced oriented-diffusion method

    Energy Technology Data Exchange (ETDEWEB)

    Gharooni, M.; Hosseini, M.; Mohajerzadeh, S., E-mail: mohajer@ut.ac.ir; Taghinejad, M.; Taghinejad, H. [Thin Film and Nanoelectronics Lab, Nanoelectronics Center of Excellence, School of Electrical and Computer Engineering, University of Tehran, Tehran 143957131 (Iran, Islamic Republic of); Abdi, Y. [Nano-Physics Research Lab, Department of Physics, University of Tehran, Tehran 1439955961 (Iran, Islamic Republic of)

    2014-07-28

    Morphologically controlled nanostructures have been increasingly important because of their strongly shape dependent physical and chemical properties. Formation of nanoscale silicon based structures that employ high levels of strain, intentional, and unintentional twins or grain boundaries can be dramatically different from the commonly conceived bulk processes. We report, realization of highly crystallographic 3D nanosheets with unique morphology and ultra-thin thickness by a stress-induced oriented-diffusion method, based on plasma processing of metal layer deposited on Si substrate and its post deep reactive ion etching. Annealing in plasma ambient creates rod-like metal alloy precursors which induce stress at its interface with Si substrate due to the mismatch of lattice constants. This stress opens facilitated gateways for orientated-diffusion of metal atoms in 〈110〉 directions and leads to formation of NSs (nanosheets) with [111] crystalline essence. Nanosheets are mainly triangular, hexagonal, or pseudo hexagonal in shape and their thicknesses are well controlled from several to tens of nanometers. The structural and morphological evolution of features were investigated in detail using transmission electron microscope, atomic force microscope, scanning electron microscope and possible mechanism is proposed to explain the formation of the thermodynamically unfavorable morphology of nanosheets. Significant photoemission capability of NSs was also demonstrated by photoluminescence spectroscopy.

  19. Synthesis of Cu and Ce co-doped ZnO nanoparticles: crystallographic, optical, molecular, morphological and magnetic studies

    Directory of Open Access Journals (Sweden)

    Rawat Mohit

    2017-07-01

    Full Text Available In the present research work, crystallographic, optical, molecular, morphological and magnetic properties of Zn1-xCuxO (ZnCu and Zn1-x-yCeyCuxO (ZnCeCu nanoparticles have been investigated. Polyvinyl alcohol (PVA coated ZnCu and ZnCeCu nanoparticles have been synthesized by chemical sol-gel method and thoroughly studied using various characterization techniques. X-ray diffraction pattern indicates the wurtzite structure of the synthesized ZnCu and ZnCeCu particles. Transmission electron microscopy analysis shows that the synthesized ZnCu and ZnCeCu particles are of spherical shape, having average sizes of 27 nm and 23 nm, respectively. The incorporation of Cu and Ce in the ZnO lattice has been confirmed through Fourier transform infrared spectroscopy. Room temperature photoluminescence spectra of the ZnO doped with Cu and co-doped Ce display two emission bands, predominant ultra-violet near-band edge emission at 409.9 nm (3 eV and a weak green-yellow emission at 432.65 nm (2.27 eV. Room temperature magnetic study confirms the diamagnetic behavior of ZnCu and ferromagnetic behavior of ZnCeCu.

  20. Deformation-induced crystallographic-preferred orientation of hcp-iron: An experimental study using a deformation-DIA apparatus

    Science.gov (United States)

    Nishihara, Yu; Ohuchi, Tomohiro; Kawazoe, Takaaki; Seto, Yusuke; Maruyama, Genta; Higo, Yuji; Funakoshi, Ken-ichi; Tange, Yoshinori; Irifune, Tetsuo

    2018-05-01

    Shear and uniaxial deformation experiments on hexagonal close-packed iron (hcp-Fe) was conducted using a deformation-DIA apparatus at a pressure of 13-17 GPa and a temperature of 723 K to determine its deformation-induced crystallographic-preferred orientation (CPO). Development of the CPO in the deforming sample is determined in-situ based on two-dimensional X-ray diffraction using monochromatic synchrotron X-rays. In the shear deformation geometry, the and axes gradually align to be sub-parallel to the shear plane normal and shear direction, respectively, from the initial random texture. In the uniaxial compression and tensile geometry, the and axes, respectively, gradually align along the direction of the uniaxial deformation axis. These results suggest that basal slip (0001) is the dominant slip system in hcp-Fe under the studied deformation conditions. The P-wave anisotropy for a shear deformed sample was calculated using elastic constants at the inner core condition by recent ab-initio calculations. Strength of the calculated anisotropy was comparable to or higher than axisymmetric anisotropy in Earth's inner core.

  1. The breakage behaviour of Aspirin under quasi-static indentation and single particle impact loading: effect of crystallographic anisotropy.

    Science.gov (United States)

    Olusanmi, D; Roberts, K J; Ghadiri, M; Ding, Y

    2011-06-15

    The influence of crystallographic structural anisotropy on the breakage behaviour of Aspirin under impact loading is highlighted. Under both quasi-static testing conditions, using nano-indentation, and dynamic impact tests, Aspirin demonstrates clear anisotropy in its slip and fracture behaviour. During nano-indentation on the (100) and (001) faces, cracks were propagated along the [010] direction. While the hardness was found to be comparatively similar for both these faces, it was observed that slip due to plastic deformation occurred more readily on the (100) than the (001) crystal planes suggesting the former as the preferred slip plane. Furthermore, the fracture toughness on the (001) planes was found to be distinctly lower than that of the (100) planes, indicating the former as the preferred cleavage plane. Observations of the crystal morphology of damaged particles after dynamic impact testing showed that both the chipping and fragmentation of Aspirin mostly occurred via cleavage in a manner consistent with the observed fracture behaviour following nano-indentation. This work highlights the importance of cleavage as a dominant factor underpinning the fracture mechanism of Aspirin under both quasi-static and impact loading conditions. Copyright © 2011 Elsevier B.V. All rights reserved.

  2. A radio-crystallographic apparatus for the examination of irradiated materials; Appareil de radiocristallographie pour examens de materiaux irradies

    Energy Technology Data Exchange (ETDEWEB)

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

    1960-07-01

    Description of a radio-crystallographic apparatus designed for the examination of irradiated metals. - The double diffraction method was used: a monochromator is placed in the beam of X-rays diffracted by the sample, thus enabling lead shielding to be interposed between the sample and the counter. In this way a very large proportion of the radiation due to the activity of the sample is eliminated. By this method substances with activities of the order of several tens of curies may be examined, and the relative precision obtained in measurements of parameters with this apparatus is equal to 10{sup -4} in the case of good crystals. (author) [French] Description d'un appareil de radiocristallographie destine a l'examen de metaux irradies. - Nous avons utilise la methode de double diffraction: un monochromateur est place dans le faisceau de rayons X diffracte par l'echantillon, ce qui permet d'interposer une protection de plomb entre l'echantillon et le compteur. On elimine ainsi dans une tres grande proportion le rayonnement du a la radioactivite de l'echantillon. On peut ainsi examiner des substances d'une activite de l'ordre de quelques dizaines de curies et la precision relative obtenue pour les mesures de parametres avec cet appareil est egale a 10{sup -4} dans le cas de bons cristaux. (auteur)

  3. Expression, purification and preliminary crystallographic analysis of the T6SS effector protein Tse3 from Pseudomonas aeruginosa

    International Nuclear Information System (INIS)

    Lu, Defen; Shang, Guijun; Yu, Qian; Zhang, Heqiao; Zhao, Yanyu; Cang, Huaixing; Gu, Lichuan; Xu, Sujuan; Huang, Yan

    2013-01-01

    Tse3, one of the effectors of the type VI secretion system in Pseudomonas aeruginosa, has been crystallized and diffracted to 1.5 Å resolution. Pseudomonas aeruginosa uses the type VI secretion system (T6SS) to inject effector proteins into rival cells in niche competition. Tse3, one of the effectors of T6SS, is delivered into the periplasm of recipient cells. Tse3 functions as a muramidase that degrades the β-1,4-linkage between N-acetylmuramic acid (MurNAc) and N-acetylglucosamine (GlcNAc) in peptidoglycan, thus leading to lysis of the recipient cells and providing a competitive advantage to the donor cells. Here, the preliminary crystallographic study of Tse3 is reported. A crystal of Tse3 diffracted to 1.5 Å resolution. It belonged to space group C121, with unit-cell parameters a = 166.99, b = 70.13, c = 41.94 Å, α = 90.00, β = 90.52, γ = 90.00° and one molecule per asymmetric unit

  4. Cloning, purification, crystallization and preliminary crystallographic analysis of a penicillin-binding protein homologue from Pyrococcus abyssi

    International Nuclear Information System (INIS)

    Delfosse, Vanessa; Hugonnet, Jean-Emmanuel; Sougakoff, Wladimir; Mayer, Claudine

    2005-01-01

    The crystallization of a hypothetical penicillin-binding protein from the archaeon P. abyssi in space group C2 by hanging-drop vapour diffusion is reported. The genome of the hyperthermophilic archaeon Pyrococcus abyssi contains a gene (pab0087) encoding a penicillin-binding protein (PBP) homologue. This sequence consists of 447 residues and shows significant sequence similarity to low-molecular-weight PBPs and class C β-lactamases. The Pab0087 protein was overexpressed, purified and crystallized. Diffraction data from two different crystal forms were collected to 2.7 and 2.0 Å resolution. Both crystals belong to space group C2, with unit-cell parameters a = 160.59, b = 135.74, c = 113.02 Å, β = 117.36° and a = 166.97, b = 131.25, c = 189.39 Å, β = 113.81°, respectively. The asymmetric unit contains four and eight molecules, respectively, with fourfold non-crystallographic symmetry

  5. Standard practice for X-Ray determination of retained austenite in steel with near random crystallographic orientation

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2003-01-01

    1.1 This practice covers the determination of retained austenite phase in steel using integrated intensities (area under peak above background) of X-ray diffraction peaks using chromium Kα or molybdenum Kα X-radiation. 1.2 The method applies to carbon and alloy steels with near random crystallographic orientations of both ferrite and austenite phases. 1.3 This practice is valid for retained austenite contents from 1 % by volume and above. 1.4 If possible, X-ray diffraction peak interference from other crystalline phases such as carbides should be eliminated from the ferrite and austenite peak intensities. 1.5 Substantial alloy contents in steel cause some change in peak intensities which have not been considered in this method. Application of this method to steels with total alloy contents exceeding 15 weight % should be done with care. If necessary, the users can calculate the theoretical correction factors to account for changes in volume of the unit cells for austenite and ferrite resulting from vari...

  6. Overexpression, purification, crystallization and preliminary crystallographic studies of a hyperthermophilic adenylosuccinate synthetase from Pyrococcus horikoshii OT3

    International Nuclear Information System (INIS)

    Wang, Xiaoying; Akasaka, Ryogo; Takemoto, Chie; Morita, Satoshi; Yamaguchi, Machiko; Terada, Takaho; Shirozu, Mikako; Yokoyama, Shigeyuki; Chen, Shilin; Si, Shuyi; Xie, Yong

    2011-01-01

    A hyperthermophilic adenylosuccinate synthetase from P. horikoshii OT3, which is 90–120 amino acids shorter than those from the vast majority of organisms, was expressed, purified and crystallized and X-ray diffraction data were collected to 2.5 Å resolution. Adenylosuccinate synthetase (AdSS) is a ubiquitous enzyme that catalyzes the first committed step in the conversion of inosine monophosphate (IMP) to adenosine monophosphate (AMP) in the purine-biosynthetic pathway. Although AdSS from the vast majority of organisms is 430–457 amino acids in length, AdSS sequences isolated from thermophilic archaea are 90–120 amino acids shorter. In this study, crystallographic studies of a short AdSS sequence from Pyrococcus horikoshii OT3 (PhAdSS) were performed in order to reveal the unusual structure of AdSS from thermophilic archaea. Crystals of PhAdSS were obtained by the microbatch-under-oil method and X-ray diffraction data were collected to 2.50 Å resolution. The crystal belonged to the trigonal space group P3 2 12, with unit-cell parameters a = b = 57.2, c = 107.9 Å. There was one molecule per asymmetric unit, giving a Matthews coefficient of 2.17 Å 3 Da −1 and an approximate solvent content of 43%. In contrast, the results of native polyacrylamide gel electrophoresis and analytical ultracentrifugation showed that the recombinant PhAdSS formed a dimer in solution

  7. Crystallographic Characterization of Uranium-Thorium Rocks and Impacts on Water Pollution in some Tranomaro- Anosy region sites

    International Nuclear Information System (INIS)

    Sahoa, F.E.

    2015-01-01

    Heavy metal contamination of artificial lakes water has been investigated in the Tranomaro mining sites combining crystallographic and analytical chemistry approaches. On one hand, X-ray diffraction analysis of the samples has shown the presence of thorianite (ThO 2 ) in a simple cubic crystalline system whereas uranium oxides are present in multiphase systems as α-uraninite, β-uraninite and τ-uraninite.Heavy metals concentrations were determined by using ICP-MS technique in mineral and water samples. Results show high level of heavy metals in minerals otherwise low level far beyond the guideline values recommended by international organizations in water samples. This fact can be explained by the adsorption and the coprecipitation phenomena that may take place due to the presence of complexes such as sulfates and carbonates.The accumulation of ETM in minerals in excessive levels represents a potential risk to the aquatic ecosystem by leaching of these elements at the slightest change in the physicochemical conditions of the environment. [fr

  8. Cu{sub x}Y compounds as thin films: crystallographic and compositional analyses of yttrium rich phases

    Energy Technology Data Exchange (ETDEWEB)

    Engels, J.M.; Blaise, G. [Paris-11 Univ., 91 - Orsay (France). Lab. de Physique des Solides; Gasgnier, M. [Laboratoire des Ractions Slectives sur Support, Bt. 410, Universit Paris-Sud, 91405, Orsay CEDEX (France)

    1998-03-06

    The interdiffusion of Y films deposited onto Cu substrate by flash evaporation and sputtering was studied (concentration profiles, X-ray and electron diffraction patterns) in the temperature range 373-553 K. In samples deposited by flash evaporation the first phase to be detected is CuY at 393 K. At higher temperatures an intermediate phase, close to the Cu{sub 3}Y{sub 2} compound, is formed before the Cu{sub 2}Y stoichiometric phase is produced at 513 K. Crystallographic data confirm the formation of this intermediate Cu{sub 3}Y{sub 2} phase (orthorhombic unit-cell) as resulting from the reaction CuY+Cu{sub 2}Y{yields}Cu{sub 3}Y{sub 2}. The results are identical for sputtered Y films deposited under a cryogenic vacuum (2-5 x 10{sup -7} Pa). When Y is deposited under a standard vacuum (2-5 x 10{sup -6} Pa), the influence of a diffusion barrier at the Cu-Y interface is noticed. This influence is characterized in the concentration profiles by an Y concentration hump at the Cu-Y interface and a depletion of Y at the front of the profile. Three main phases are observed. They correspond to the Cu{sub 5}Y{sub 2}, Cu{sub 2}Y and Cu{sub 3}Y{sub 2} compounds. (orig.) 24 refs.

  9. Expression, purification, crystallization and preliminary crystallographic analysis of SpaA, a major pilin from Corynebacterium diphtheriae

    International Nuclear Information System (INIS)

    Kang, Hae Joo; Paterson, Neil G.; Baker, Edward N.

    2009-01-01

    SpaA, one of the major pilins of C. diphtheriae, has been expressed, purified and crystallized and X-ray diffraction data have been collected to 1.6 Å resolution. Bacterial pili are cell-surface organelles that are critically involved in adhesion to host cells, leading to the colonization of host tissues and the establishment of infections. Whereas the pili of Gram-negative bacteria have been extensively studied, those of Gram-positive bacteria came to light only recently after the discovery and characterization of Corynebacterium diphtheriae pili. These newly discovered pili are formed by the covalent polymerization of pilin subunits catalyzed by sortase enzymes, making them fundamentally different from the noncovalent pilin assemblies of Gram-negative bacteria. Here, the expression, crystallization and preliminary crystallographic analysis of SpaA, which forms the shaft of one of the three types of pili expressed by C. diphtheriae, are reported. SpaA 53–486 crystals diffracted to 1.6 Å resolution and belonged to space group P2 1 2 1 2 1 , with unit-cell parameters a = 34.9, b = 64.1, c = 198.7 Å, α = β = γ = 90°

  10. Oxide nanoparticles in an Al-alloyed oxide dispersion strengthened steel: crystallographic structure and interface with ferrite matrix

    Science.gov (United States)

    Zhang, Zhenbo; Pantleon, Wolfgang

    2017-07-01

    Oxide nanoparticles are quintessential for ensuring the extraordinary properties of oxide dispersion strengthened (ODS) steels. In this study, the crystallographic structure of oxide nanoparticles, and their interface with the ferritic steel matrix in an Al-alloyed ODS steel, i.e. PM2000, were systematically investigated by high-resolution transmission electron microscopy. The majority of oxide nanoparticles were identified to be orthorhombic YAlO3. During hot consolidation and extrusion, they develop a coherent interface and a near cuboid-on-cube orientation relationship with the ferrite matrix in the material. After annealing at 1200 °C for 1 h, however, the orientation relationship between the oxide nanoparticles and the matrix becomes arbitrary, and their interface mostly incoherent. Annealing at 1300 °C leads to considerable coarsening of oxide nanoparticles, and a new orientation relationship of pseudo-cube-on-cube between oxide nanoparticles and ferrite matrix develops. The reason for the developing interfaces and orientation relationships between oxide nanoparticles and ferrite matrix under different conditions is discussed.

  11. Crystallization and preliminary crystallographic studies of LipA, a secretory lipase/esterase from Xanthomonas oryzae pv. oryzae

    Energy Technology Data Exchange (ETDEWEB)

    Aparna, Gudlur; Chatterjee, Avradip; Jha, Gopaljee; Sonti, Ramesh V.; Sankaranarayanan, Rajan, E-mail: sankar@ccmb.res.in [Centre for Cellular and Molecular Biology, Uppal Road, Hyderabad 500 007 (India)

    2007-08-01

    The crystallization and preliminary crystallographic studies of LipA, a lipase/esterase secreted by X. oryzae pv. oryzae during its infection of rice plants, are reported. Xanthomonas oryzae pv. oryzae is the causal agent of bacterial leaf blight, a serious disease of rice. Several enzymes that are secreted through the type II secretion system of this bacterium play an important role in the plant–microbe interaction, being important for virulence and also being able to induce potent host defence responses. One of these enzymes is a secretory lipase/esterase, LipA, which shows a very weak homology to other bacterial lipases and gives a positive tributyrin plate assay. In this study, LipA was purified from the culture supernatant of an overexpressing clone of X. oryzae pv. oryzae and two types of crystals belonging to space group C2 but with two different unit-cell parameters were obtained using the hanging-drop vapour-diffusion method. Type I crystals diffract to a maximum resolution of 1.89 Å and have unit-cell parameters a = 93.1, b = 62.3, c = 66.1 Å, β = 90.8°. Type II crystals have unit-cell parameters a = 103.6, b = 54.6, c = 66.3 Å, β = 92.6° and diffract to 1.86 Å. Solvent-content analysis shows one monomer in the asymmetric unit in both the crystal forms.

  12. Expression, purification, crystallization and preliminary crystallographic analysis of PA3885 (TpbA) from Pseudomonas aeruginosa PAO1

    International Nuclear Information System (INIS)

    Yang, Wen; Li, Kan; Bai, Yuwei; Zhou, Ruimin; Zhou, Weihong; Bartlam, Mark

    2010-01-01

    PA3885 (TpbA), a tyrosine phosphatase, may function as a balancing factor between biofilm formation and motility in the opportunistic pathogen P. aeruginosa. Here, the expression, purification, crystallization and preliminary crystallographic analysis of PA3885 from P. aeruginosa PAO1 are reported. Biofilms are important in cell communication and growth in most bacteria and are also responsible for most human clinical infections and diseases. Quorum-sensing systems have been identified to be crucial for biofilm formation and regulation. PA3885 (TpbA), a tyrosine phosphatase, is reported to convert extracellular quorum-sensing signals into internal gene-cascade reactions that result in reduced biofilm formation in the opportunistic pathogen Pseudomonas aeruginosa. Here, PA3885 from P. aeruginosa PAO1 was expressed, purified and crystallized. Single crystals were studied by X-ray crystallography and native diffraction data were collected to 2.8 Å resolution. These crystals were determined to belong to space group C2. It was not possible to conclusively determine the number of proteins in the asymmetric unit from the preliminary X-ray diffraction data analysis alone and attempts to determine the crystal structure of PA3885 are currently under way

  13. Cloning, expression, purification, crystallization and preliminary X-ray crystallographic analysis of the mannose 6-phosphate isomerase from Salmonella typhimurium

    Energy Technology Data Exchange (ETDEWEB)

    Gowda, Giri; Sagurthi, Someswar Rao [Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012 (India); Savithri, H. S. [Department of Biochemistry, Indian Institute of Science, Bangalore 560 012 (India); Murthy, M. R. N., E-mail: mrn@mbu.iisc.ernet.in [Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012 (India)

    2008-02-01

    The cloning, expression, purification, crystallization and preliminary X-ray crystallographic studies of mannose 6-phosphate isomerase from S. typhimurium are reported. Mannose 6-phosphate isomerase (MPI; EC 5.3.1.8) catalyzes the reversible isomerization of d-mannose 6-phosphate (M6P) and d-fructose 6-phosphate (F6P). In the eukaryotes and prokaryotes investigated to date, the enzyme has been reported to play a crucial role in d-mannose metabolism and supply of the activated mannose donor guanosine diphosphate d-mannose (GDP-d-mannose). In the present study, MPI was cloned from Salmonella typhimurium, overexpressed in Escherichia coli and purified using Ni–NTA affinity column chromatography. Purified MPI crystallized in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 36.03, b = 92.2, c = 111.01 Å. A data set extending to 1.66 Å resolution was collected with 98.8% completeness using an image-plate detector system mounted on a rotating-anode X-ray generator. The asymmetric unit of the crystal cell was compatible with the presence of a monomer of MPI. A preliminary structure solution of the enzyme has been obtained by molecular replacement using Candida albicans MPI as the phasing model and the program Phaser. Further refinement and model building are in progress.

  14. Effect of Thermomechanical Processing and Crystallographic Orientation on the Corrosion Behavior of API 5L X70 Pipeline Steel

    Science.gov (United States)

    Ohaeri, Enyinnaya; Omale, Joseph; Eduok, Ubong; Szpunar, Jerzy

    2018-06-01

    This work presents the electrochemical response of X70 pipeline steel substrates thermomechanically processed at different conditions. The WE sample was hot rolled at a temperature range of 850 °C to 805 °C and cooled at a rate of 42.75 °C/s. Another sample WD was hot rolled from 880 °C to 815 °C and cooled at a faster rate of 51.5 °C/s. Corrosion tests were conducted electrochemically by potentiodynamic polarization in hydrogen-charged and non-hydrogen-charged environments. A lower corrosion rate was measured with hydrogen charging due to the rapid formation of corrosion product film on pipeline substrate, but WE specimen emerged as the most susceptible to corrosion with and without hydrogen charging. Variations in thermomechanical rolling conditions influenced grain orientation, protective film properties, corrosion, and cracking behavior on both specimens. Cracks were seen in both specimens after hydrogen charging, but specimen WE experienced a more intense deterioration of protective corrosion product film and subsequent cracking. A large part of specimen WD retained its protective corrosion product film after the polarization test, and sites where spalling occurred resulted in pitting with less cracking. Despite weak crystallographic texture noticed in both specimens, WD showed a higher intensity of corrosion-resistant 111|| ND-oriented grains, while WE showed a more random distribution of 111|| ND-, 011|| ND-, and 001|| ND-oriented grains with a lower intensity.

  15. Effect of lone-electron-pair cations on the orientation of crystallographic shear planes in anion-deficient perovskites.

    Science.gov (United States)

    Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M; Tsirlin, Alexander A; McCammon, Catherine; Dubrovinsky, Leonid; Hadermann, Joke

    2013-09-03

    Factors affecting the structure and orientation of the crystallographic shear (CS) planes in anion-deficient perovskites were investigated using the (Pb(1-z)Sr(z))(1-x)Fe(1+x)O(3-y) perovskites as a model system. The isovalent substitution of Sr(2+) for Pb(2+) highlights the influence of the A cation electronic structure because these cations exhibit very close ionic radii. Two compositional ranges have been identified in the system: 0.05 ≤ z ≤ 0.2, where the CS plane orientation gradually varies but stays close to (203)p, and 0.3 ≤ z ≤ 0.45 with (101)p CS planes. The incommensurately modulated structure of Pb0.792Sr0.168Fe1.040O2.529 was refined from neutron powder diffraction data using the (3 + 1)D approach (space group X2/m(α0γ), X = (1/2, 1/2, 1/2, 1/2), a = 3.9512(1) Å, b = 3.9483(1) Å, c = 3.9165(1) Å, β = 93.268(2)°, q = 0.0879(1)a* + 0.1276(1)c*, RF = 0.023, RP = 0.029, and T = 900 K). A comparison of the compounds with different CS planes indicates that the orientation of the CS planes is governed mainly by the stereochemical activity of the lone-electron-pair cations inside the perovskite blocks.

  16. Vibrational algorithms for quantitative crystallographic analyses of hydroxyapatite-based biomaterials: II, application to decayed human teeth.

    Science.gov (United States)

    Adachi, Tetsuya; Pezzotti, Giuseppe; Yamamoto, Toshiro; Ichioka, Hiroaki; Boffelli, Marco; Zhu, Wenliang; Kanamura, Narisato

    2015-05-01

    A systematic investigation, based on highly spectrally resolved Raman spectroscopy, was undertaken to research the efficacy of vibrational assessments in locating chemical and crystallographic fingerprints for the characterization of dental caries and the early detection of non-cavitated carious lesions. Raman results published by other authors have indicated possible approaches for this method. However, they conspicuously lacked physical insight at the molecular scale and, thus, the rigor necessary to prove the efficacy of this spectroscopy method. After solving basic physical challenges in a companion paper, we apply them here in the form of newly developed Raman algorithms for practical dental research. Relevant differences in mineral crystallite (average) orientation and texture distribution were revealed for diseased enamel at different stages compared with healthy mineralized enamel. Clear spectroscopy features could be directly translated in terms of a rigorous and quantitative classification of crystallography and chemical characteristics of diseased enamel structures. The Raman procedure enabled us to trace back otherwise invisible characteristics in early caries, in the translucent zone (i.e., the advancing front of the disease) and in the body of lesion of cavitated caries.

  17. Crystallographic structure and substrate-binding interactions of the molybdate-binding protein of the phytopathogen Xanthomonas axonopodis pv. citri.

    Science.gov (United States)

    Balan, Andrea; Santacruz-Pérez, Carolina; Moutran, Alexandre; Ferreira, Luís Carlos Souza; Neshich, Goran; Gonçalves Barbosa, João Alexandre Ribeiro

    2008-02-01

    In Xanthomonas axonopodis pv. citri (Xac or X. citri), the modA gene codes for a periplasmic protein (ModA) that is capable of binding molybdate and tungstate as part of the ABC-type transporter required for the uptake of micronutrients. In this study, we report the crystallographic structure of the Xac ModA protein with bound molybdate. The Xac ModA structure is similar to orthologs with known three-dimensional structures and consists of two nearly symmetrical domains separated by a hinge region where the oxyanion-binding site lies. Phylogenetic analysis of different ModA orthologs based on sequence alignments revealed three groups of molybdate-binding proteins: bacterial phytopathogens, enterobacteria and soil bacteria. Even though the ModA orthologs are segregated into different groups, the ligand-binding hydrogen bonds are mostly conserved, except for Archaeglobus fulgidus ModA. A detailed discussion of hydrophobic interactions in the active site is presented and two new residues, Ala38 and Ser151, are shown to be part of the ligand-binding pocket.

  18. Effect of the sample annealing temperature and sample crystallographic orientation on the charge kinetics of MgO single crystals subjected to keV electron irradiation.

    Science.gov (United States)

    Boughariou, A; Damamme, G; Kallel, A

    2015-04-01

    This paper focuses on the effect of sample annealing temperature and crystallographic orientation on the secondary electron yield of MgO during charging by a defocused electron beam irradiation. The experimental results show that there are two regimes during the charging process that are better identified by plotting the logarithm of the secondary electron emission yield, lnσ, as function of the total trapped charge in the material QT. The impact of the annealing temperature and crystallographic orientation on the evolution of lnσ is presented here. The slope of the asymptotic regime of the curve lnσ as function of QT, expressed in cm(2) per trapped charge, is probably linked to the elementary cross section of electron-hole recombination, σhole, which controls the trapping evolution in the reach of the stationary flow regime. © 2014 The Authors Journal of Microscopy © 2014 Royal Microscopical Society.

  19. Crystallographic and magnetic properties of (C6D11ND3)CuBr3 and (Zn1-xMnx)3As2

    International Nuclear Information System (INIS)

    Vries, G.C. de.

    1989-08-01

    The investigations described concern the crystallographic and magnetic properties of the quasi one-dimensional (1d) ferromagnetic system (C 6 D 11 ND 3 )CuBr 3 (or CHAB) and the II-V type diluted magnetic semiconductor (Zn 1 - x Mn x ) 3 As 2 (or ZMA). Both compounds have been studied with various neutron scattering techniques. The crystallographic properties of CHAB and ZMA have been investigated by neutron diffraction. These diffraction experiments were carried out at the High Flux Reactor (HFR) at Petten, Netherlands. For the investigation of the static and dynamic magnetic properties of CHAB neutron scattering experiments were performed in Petten as well as other European reactor institutes. These investigations comprise a study of the 3d long-rate order and the 1d correlations of the magnetic moments, and a study of the behaviour of the linear spin-wave excitations

  20. Crystallographic and infrared spectroscopic study of bond distances in Ln[Fe(CN)6].4H2O (Ln=lanthanide)

    International Nuclear Information System (INIS)

    Zhou Xianju; Wong, W.-T.; Faucher, Michele D.; Tanner, Peter A.

    2008-01-01

    Along with crystallographic data of Ln[Fe(CN) 6 ].4H 2 O (Ln=lanthanide), the infrared spectra are reassigned to examine bond length trends across the series of Ln. The changes in mean Ln-O, Ln-N, C≡N and Fe-C distances are discussed and the bond natures of Ln-N and Ln-O are studied by bond length linear or quadratic fitting and comparisons with relevant ionic radii. The two different C≡N bond distances have been simulated by the covalo-electrostatic model. - Graphical abstract: Crystallographic and FTIR data for Ln[Fe(CN) 6 ].4H 2 O enable the changes in Ln-O, Ln-N, C≡N and Fe-C distances to be determined and modeled across the lanthanide series

  1. Synthesis and crystallographic analysis of meso-2,3-difluoro-1,4-butanediol and meso-1,4-dibenzyloxy-2,3-difluorobutane

    Directory of Open Access Journals (Sweden)

    Bruno Linclau

    2010-06-01

    Full Text Available A large-scale synthesis of meso-2,3-difluoro-1,4-butanediol in 5 steps from (Z-but-2-enediol is described. Crystallographic analysis of the diol and the corresponding benzyl ether reveals an anti conformation of the vicinal difluoride moiety. Monosilylation of the diol is high-yielding but all attempts to achieve chain extension through addition of alkyl Grignard and acetylide nucleophiles failed.

  2. Copper-based alloys, crystallographic and crystallochemical parameters of alloys in binary systems Cu-Me (Me=Co, Rh, Ir, Cu, Ag, Au, Ni, Pd, Pt)

    Energy Technology Data Exchange (ETDEWEB)

    Porobova, Svetlana, E-mail: porobova.sveta@yandex.ru; Loskutov, Oleg, E-mail: lom58@mail.ru [Tomsk State University of Architecture and Building, Russia, Tomsk, 2 Solyanaya sq, Tomsk, 634003 (Russian Federation); Markova, Tat’jana, E-mail: patriot-rf@mail.ru [Siberian State Industrial University. 42 Kirov St., Novokuznetsk, 654007 (Russian Federation); Klopotov, Vladimir, E-mail: vdklopotov@mail.ru [Research Tomsk Polytechnic University, 30 Lenin Ave., Tomsk, 634050 (Russian Federation); Klopotov, Anatoliy, E-mail: klopotovaa@tsuab.ru [Tomsk State University of Architecture and Building, Russia, Tomsk, 2 Solyanaya sq, Tomsk, 634003 (Russian Federation); National Research Tomsk State University, 36, Lenin Ave., Tomsk, 634050 (Russian Federation); Vlasov, Viktor, E-mail: vik@tsuab.ru [Tomsk State University of Architecture and Building, Russia, Tomsk, 2 Solyanaya sq, Tomsk, 634003 (Russian Federation); Research Tomsk Polytechnic University, 30 Lenin Ave., Tomsk, 634050 (Russian Federation)

    2016-01-15

    The article presents the results of the analysis of phase equilibrium of ordered phases in binary systems based on copper Cu- Me (where Me - Co, Rh, Ir, Ag, Au, Ni, Pd, Pt) to find correlations of crystallochemical and crystallographic factors. It is established that the packing index in disordered solid solutions in binary systems based on copper is close to the value of 0.74 against the background of an insignificant deviation of atomic volumes from the Zen’s law.

  3. Influence of the crystallographic structure of the electrode surface on the structure of the electrical double layer and adsorption of organic molecules

    International Nuclear Information System (INIS)

    Kochorovski, Z.; Zagorska, I.; Pruzhkovska-Drakhal, R.; Trasatti, S.

    1995-01-01

    The results of systematic investigation of influence of crystal structure of Bi-, Sb- and Cd-electrode surfaces on regularities of double electric layer structure in aqueous and nonaqueous solutions of surface-nonactive electrolyte are given. Influence of electrode surface characteristics on adsorptive behaviour of different organic molecules has been studied. General regularities of of chemical nature influence and surface crystallographic structure on the double layer structure and on organic compounds adsorption have been established. 57 refs., 7 figs., 4 tabs

  4. Chandra Independently Determines Hubble Constant

    Science.gov (United States)

    2006-08-01

    A critically important number that specifies the expansion rate of the Universe, the so-called Hubble constant, has been independently determined using NASA's Chandra X-ray Observatory. This new value matches recent measurements using other methods and extends their validity to greater distances, thus allowing astronomers to probe earlier epochs in the evolution of the Universe. "The reason this result is so significant is that we need the Hubble constant to tell us the size of the Universe, its age, and how much matter it contains," said Max Bonamente from the University of Alabama in Huntsville and NASA's Marshall Space Flight Center (MSFC) in Huntsville, Ala., lead author on the paper describing the results. "Astronomers absolutely need to trust this number because we use it for countless calculations." Illustration of Sunyaev-Zeldovich Effect Illustration of Sunyaev-Zeldovich Effect The Hubble constant is calculated by measuring the speed at which objects are moving away from us and dividing by their distance. Most of the previous attempts to determine the Hubble constant have involved using a multi-step, or distance ladder, approach in which the distance to nearby galaxies is used as the basis for determining greater distances. The most common approach has been to use a well-studied type of pulsating star known as a Cepheid variable, in conjunction with more distant supernovae to trace distances across the Universe. Scientists using this method and observations from the Hubble Space Telescope were able to measure the Hubble constant to within 10%. However, only independent checks would give them the confidence they desired, considering that much of our understanding of the Universe hangs in the balance. Chandra X-ray Image of MACS J1149.5+223 Chandra X-ray Image of MACS J1149.5+223 By combining X-ray data from Chandra with radio observations of galaxy clusters, the team determined the distances to 38 galaxy clusters ranging from 1.4 billion to 9.3 billion

  5. Testing Local Independence between Two Point Processes

    DEFF Research Database (Denmark)

    Allard, Denis; Brix, Anders; Chadæuf, Joël

    2001-01-01

    Independence test, Inhomogeneous point processes, Local test, Monte Carlo, Nonstationary, Rotations, Spatial pattern, Tiger bush......Independence test, Inhomogeneous point processes, Local test, Monte Carlo, Nonstationary, Rotations, Spatial pattern, Tiger bush...

  6. The Independent Payment Advisory Board.

    Science.gov (United States)

    Manchikanti, Laxmaiah; Falco, Frank J E; Singh, Vijay; Benyamin, Ramsin M; Hirsch, Joshua A

    2011-01-01

    The Independent Payment Advisory Board (IPAB) is a vastly powerful component of the president's health care reform law, with authority to issue recommendations to reduce the growth in Medicare spending, providing recommendations to be considered by Congress and implemented by the administration on a fast track basis. Ever since its inception, IPAB has been one of the most controversial issues of the Patient Protection and Affordable Care Act (ACA), even though the powers of IPAB are restricted and multiple sectors of health care have been protected in the law. IPAB works by recommending policies to Congress to help Medicare provide better care at a lower cost, which would include ideas on coordinating care, getting rid of waste in the system, providing incentives for best practices, and prioritizing primary care. Congress then has the power to accept or reject these recommendations. However, Congress faces extreme limitations, either to enact policies that achieve equivalent savings, or let the Secretary of Health and Human Services (HHS) follow IPAB's recommendations. IPAB has strong supporters and opponents, leading to arguments in favor of or against to the extreme of introducing legislation to repeal IPAB. The origins of IPAB are found in the ideology of the National Institute for Health and Clinical Excellence (NICE) and the impetus of exploring health care costs, even though IPAB's authority seems to be limited to Medicare only. The structure and operation of IPAB differs from Medicare and has been called the Medicare Payment Advisory Commission (MedPAC) on steroids. The board membership consists of 15 full-time members appointed by the president and confirmed by the Senate with options for recess appointments. The IPAB statute sets target growth rates for Medicare spending. The applicable percent for maximum savings appears to be 0.5% for year 2015, 1% for 2016, 1.25% for 2017, and 1.5% for 2018 and later. The IPAB Medicare proposal process involves

  7. Crystallographic and kinetic study of riboflavin synthase from Brucella abortus, a chemotherapeutic target with an enhanced intrinsic flexibility

    Energy Technology Data Exchange (ETDEWEB)

    Serer, María I.; Bonomi, Hernán R. [IIBBA–CONICET, Avenida Patricias Argentinas 435, C1405BWE Buenos Aires (Argentina); Guimarães, Beatriz G. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin BP 48, 91192 Gif-sur-Yvette CEDEX (France); Rossi, Rolando C. [Universidad de Buenos Aires, Junín 956, C1113AAD Buenos Aires (Argentina); Goldbaum, Fernando A.; Klinke, Sebastián, E-mail: sklinke@leloir.org.ar [IIBBA–CONICET, Avenida Patricias Argentinas 435, C1405BWE Buenos Aires (Argentina)

    2014-05-01

    This work reports crystal structures of trimeric riboflavin synthase from the pathogen B. abortus both as the apo protein and in complex with several ligands of interest. It is shown that ligand binding drives the assembly of the unique active site of the trimer, and these findings are complemented by a detailed kinetic study on this enzyme, in which marked inhibition by substrate and product was observed. Riboflavin synthase (RS) catalyzes the last step of riboflavin biosynthesis in microorganisms and plants, which corresponds to the dismutation of two molecules of 6,7-dimethyl-8-ribityllumazine to yield one molecule of riboflavin and one molecule of 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione. Owing to the absence of this enzyme in animals and the fact that most pathogenic bacteria show a strict dependence on riboflavin biosynthesis, RS has been proposed as a potential target for antimicrobial drug development. Eubacterial, fungal and plant RSs assemble as homotrimers lacking C{sub 3} symmetry. Each monomer can bind two substrate molecules, yet there is only one active site for the whole enzyme, which is located at the interface between two neighbouring chains. This work reports the crystallographic structure of RS from the pathogenic bacterium Brucella abortus (the aetiological agent of the disease brucellosis) in its apo form, in complex with riboflavin and in complex with two different product analogues, being the first time that the structure of an intact RS trimer with bound ligands has been solved. These crystal models support the hypothesis of enhanced flexibility in the particle and also highlight the role of the ligands in assembling the unique active site. Kinetic and binding studies were also performed to complement these findings. The structural and biochemical information generated may be useful for the rational design of novel RS inhibitors with antimicrobial activity.

  8. A new class of HIV-1 protease inhibitor: the crystallographic structure, inhibition and chemical synthesis of an aminimide peptide isostere.

    Science.gov (United States)

    Rutenber, E E; McPhee, F; Kaplan, A P; Gallion, S L; Hogan, J C; Craik, C S; Stroud, R M

    1996-09-01

    The essential role of HIV-1 protease (HIV-1 PR) in the viral life cycle makes it an attractive target for the development of substrate-based inhibitors that may find efficacy as anti-AIDS drugs. However, resistance has arisen to potent peptidomimetic drugs necessitating the further development of novel chemical backbones for diversity based chemistry focused on probing the active site for inhibitor interactions and binding modes that evade protease resistance. AQ148 is a potent inhibitor of HIV-1 PR and represents a new class of transition state analogues incorporating an aminimide peptide isostere. A 3-D crystallographic structure of AQ148, a tetrapeptide isostere, has been determined in complex with its target HIV-1 PR to a resolution of 2.5 A and used to evaluate the specific structural determinants of AQ148 potency and to correlate structure-activity relationships within the class of related compounds. AQ148 is a competitive inhibitor of HIV-1 PR with a Ki value of 137 nM. Twenty-nine derivatives have been synthesized and chemical modifications have been made at the P1, P2, P1', and P2' sites. The atomic resolution structure of AQ148 bound to HIV-1 PR reveals both an inhibitor binding mode that closely resembles that of other peptidomimetic inhibitors and specific protein/inhibitor interactions that correlate with structure-activity relationships. The structure provides the basis for the design, synthesis and evaluation of the next generation of hydroxyethyl aminimide inhibitors. The aminimide peptide isostere is a scaffold with favorable biological properties well suited to both the combinatorial methods of peptidomimesis and the rational design of potent and specific substrate-based analogues.

  9. Microstructure and crystallographic preferred orientation of polycrystalline microgarnet aggregates developed during progressive creep, recovery, and grain boundary sliding

    Science.gov (United States)

    Massey, M.A.; Prior, D.J.; Moecher, D.P.

    2011-01-01

    Optical microscopy, electron probe microanalysis, and electron backscatter diffraction methods have been used to examine a broad range of garnet microstructures within a high strain zone that marks the western margin of a major transpression zone in the southern New England Appalachians. Garnet accommodated variable states of finite strain, expressed as low strain porphyroclasts (Type 1), high strain polycrystalline aggregates (Type 2), and transitional morphologies (Type 3) that range between these end members. Type 1 behaved as rigid porphyroclasts and is characterized by four concentric Ca growth zones. Type 2 help define foliation and lineation, are characterized by three Ca zones, and possess a consistent bulk crystallographic preferred orientation of (100) symmetrical to the tectonic fabric. Type 3 show variable degrees of porphyroclast associated with aggregate, where porphyroclasts display complex compositional zoning that corresponds to lattice distortion, low-angle boundaries, and subgrains, and aggregate CPO mimics porphyroclast orientation. All aggregates accommodated a significant proportion of greenschist facies deformation through grain boundary sliding, grain rotation and impingement, and pressure solution, which lead to a cohesive behavior and overall strain hardening of the aggregates. The characteristic CPO could not have been developed in this manner, and was the result of an older phase of partitioned amphibolite facies dislocation creep, recovery including chemical segregation, and recrystallization of porphyroclasts. This study demonstrates the significance of strain accommodation within garnet and its affect on composition under a range of PT conditions, and emphasizes the importance of utilizing EBSD methods with studies that rely upon a sound understanding of garnet. ?? 2010 Elsevier Ltd.

  10. Crystallographic Structure Analysis of a Ti-Ta Thin Film Materials Library Fabricated by Combinatorial Magnetron Sputtering.

    Science.gov (United States)

    Kadletz, Peter M; Motemani, Yahya; Iannotta, Joy; Salomon, Steffen; Khare, Chinmay; Grossmann, Lukas; Maier, Hans Jürgen; Ludwig, Alfred; Schmahl, Wolfgang W

    2018-03-12

    Ti-Ta thin films exhibit properties that are of interest for applications as microactuators and as biomedical implants. A Ti-Ta thin film materials library was deposited at T = 25 °C by magnetron sputtering employing the combinatorial approach, which led to a compositional range of Ti 87 Ta 13 to Ti 14 Ta 86 . Subsequent high-throughput characterization methods permitted a quick and comprehensive study of the crystallographic, microstructural, and morphological properties, which strongly depend on the chemical composition. SEM investigation revealed a columnar morphology having pyramidal, sharp tips with coarser columns in the Ti-rich and finer columns in the Ta-rich region. By grazing incidence X-ray diffraction four phases were identified, from Ta-lean to Ta-rich: ω phase, α″ martensite, β phase, and a tetragonal Ta-rich phase (Ta (tetr) ). The crystal structure and microstructure were analyzed by Rietveld refinement and clear trends could be determined as a function of Ta-content. The lattice correspondences between β as the parent phase and α″ and ω as derivative phases were expressed in matrix form. The β ⇌ α″ phase transition shows a discontinuity at the composition where the martensitic transformation temperatures fall below room temperature (between 34 and 38 at. % Ta) rendering it first order and confirming its martensitic nature. A short study of the α″ martensite employing the Landau theory is included for a mathematical quantification of the spontaneous lattice strain at room temperature (ϵ̂ max = 22.4(6) % for pure Ti). Martensitic properties of Ti-Ta are beneficial for the development of high-temperature actuators with actuation response at transformation temperatures higher than 100 °C.

  11. Inhibition pathways of the potent organophosphate CBDP with cholinesterases revealed by X-ray crystallographic snapshots and mass spectrometry

    International Nuclear Information System (INIS)

    Carletti, Eugenie; Santoni, Gianluca; Colletier, Jacques-Philippe; Schopfer, Lawrence M.; Lockridge, Oksana; Masson, Patrick; Nachon, Florian; Weik, Martin

    2013-01-01

    Tri-o-cresyl-phosphate (TOCP) is a common additive in jet engine lubricants and hydraulic fluids suspected to have a role in aero-toxic syndrome in humans. TOCP is metabolized to cresyl saligenin phosphate (CBDP), a potent irreversible inhibitor of butyrylcholinesterase (BChE), a natural bio-scavenger present in the bloodstream, and acetylcholinesterase (AChE), the off-switch at cholinergic synapses. Mechanistic details of cholinesterase (ChE) inhibition have, however, remained elusive. Also, the inhibition of AChE by CBDP is unexpected, from a structural standpoint, i.e., considering the narrowness of AChE active site and the bulkiness of CBDP. In the following, we report on kinetic X-ray crystallography experiments that provided 2.7-3.3 Angstroms snapshots of the reaction of CBDP with mouse AChE and human BChE. The series of crystallographic snapshots reveals that AChE and BChE react with the opposite enantiomers and that an induced-fit rearrangement of Phe297 enlarges the active site of AChE upon CBDP binding. Mass spectrometry analysis of aging in either H 2 16 O or H 2 18 O furthermore allowed us to identify the inhibition steps, in which water molecules are involved, thus providing insights into the mechanistic details of inhibition. X-ray crystallography and mass spectrometry show the formation of an aged end product formed in both AChE and BChE that cannot be reactivated by current oxime-based therapeutics. Our study thus shows that only prophylactic and symptomatic treatments are viable to counter the inhibition of AChE and BChE by CBDP. (authors)

  12. Control of crystallographic texture and surface morphology of Pt/Tio2 templates for enhanced PZT thin film texture.

    Science.gov (United States)

    Fox, Austin J; Drawl, Bill; Fox, Glen R; Gibbons, Brady J; Trolier-McKinstry, Susan

    2015-01-01

    Optimized processing conditions for Pt/TiO2/SiO2/Si templating electrodes were investigated. These electrodes are used to obtain [111] textured thin film lead zirconate titanate (Pb[ZrxTi1-x ]O3 0 ≤ x ≤ 1) (PZT). Titanium deposited by dc magnetron sputtering yields [0001] texture on a thermally oxidized Si wafer. It was found that by optimizing deposition time, pressure, power, and the chamber pre-conditioning, the Ti texture could be maximized while maintaining low surface roughness. When oxidized, titanium yields [100]-oriented rutile. This seed layer has as low as a 4.6% lattice mismatch with [111] Pt; thus, it is possible to achieve strongly oriented [111] Pt. The quality of the orientation and surface roughness of the TiO2 and the Ti directly affect the achievable Pt texture and surface morphology. A transition between optimal crystallographic texture and the smoothest templating surface occurs at approximately 30 nm of original Ti thickness (45 nm TiO2). This corresponds to 0.5 nm (2 nm for TiO2) rms roughness as determined by atomic force microscopy and a full-width at half-maximum (FWHM) of the rocking curve 0002 (200) peak of 5.5/spl degrees/ (3.1/spl degrees/ for TiO2). A Pb[Zr0.52Ti 0.48]O3 layer was deposited and shown to template from the textured Pt electrode, with a maximum [111] Lotgering factor of 87% and a minimum 111 FWHM of 2.4/spl degrees/ at approximately 30 nm of original Ti.

  13. Crystallographic and kinetic study of riboflavin synthase from Brucella abortus, a chemotherapeutic target with an enhanced intrinsic flexibility

    International Nuclear Information System (INIS)

    Serer, María I.; Bonomi, Hernán R.; Guimarães, Beatriz G.; Rossi, Rolando C.; Goldbaum, Fernando A.; Klinke, Sebastián

    2014-01-01

    This work reports crystal structures of trimeric riboflavin synthase from the pathogen B. abortus both as the apo protein and in complex with several ligands of interest. It is shown that ligand binding drives the assembly of the unique active site of the trimer, and these findings are complemented by a detailed kinetic study on this enzyme, in which marked inhibition by substrate and product was observed. Riboflavin synthase (RS) catalyzes the last step of riboflavin biosynthesis in microorganisms and plants, which corresponds to the dismutation of two molecules of 6,7-dimethyl-8-ribityllumazine to yield one molecule of riboflavin and one molecule of 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione. Owing to the absence of this enzyme in animals and the fact that most pathogenic bacteria show a strict dependence on riboflavin biosynthesis, RS has been proposed as a potential target for antimicrobial drug development. Eubacterial, fungal and plant RSs assemble as homotrimers lacking C 3 symmetry. Each monomer can bind two substrate molecules, yet there is only one active site for the whole enzyme, which is located at the interface between two neighbouring chains. This work reports the crystallographic structure of RS from the pathogenic bacterium Brucella abortus (the aetiological agent of the disease brucellosis) in its apo form, in complex with riboflavin and in complex with two different product analogues, being the first time that the structure of an intact RS trimer with bound ligands has been solved. These crystal models support the hypothesis of enhanced flexibility in the particle and also highlight the role of the ligands in assembling the unique active site. Kinetic and binding studies were also performed to complement these findings. The structural and biochemical information generated may be useful for the rational design of novel RS inhibitors with antimicrobial activity

  14. Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle sampling

    International Nuclear Information System (INIS)

    Knight, Jennifer L.; Zhou, Zhiyong; Gallicchio, Emilio; Himmel, Daniel M.; Friesner, Richard A.; Arnold, Eddy; Levy, Ronald M.

    2008-01-01

    Torsion-angle sampling, as implemented in the Protein Local Optimization Program (PLOP), is used to generate multiple structurally variable single-conformer models which are in good agreement with X-ray data. An ensemble-refinement approach to differentiate between positional uncertainty and conformational heterogeneity is proposed. Modeling structural variability is critical for understanding protein function and for modeling reliable targets for in silico docking experiments. Because of the time-intensive nature of manual X-ray crystallographic refinement, automated refinement methods that thoroughly explore conformational space are essential for the systematic construction of structurally variable models. Using five proteins spanning resolutions of 1.0–2.8 Å, it is demonstrated how torsion-angle sampling of backbone and side-chain libraries with filtering against both the chemical energy, using a modern effective potential, and the electron density, coupled with minimization of a reciprocal-space X-ray target function, can generate multiple structurally variable models which fit the X-ray data well. Torsion-angle sampling as implemented in the Protein Local Optimization Program (PLOP) has been used in this work. Models with the lowest R free values are obtained when electrostatic and implicit solvation terms are included in the effective potential. HIV-1 protease, calmodulin and SUMO-conjugating enzyme illustrate how variability in the ensemble of structures captures structural variability that is observed across multiple crystal structures and is linked to functional flexibility at hinge regions and binding interfaces. An ensemble-refinement procedure is proposed to differentiate between variability that is a consequence of physical conformational heterogeneity and that which reflects uncertainty in the atomic coordinates

  15. Biosynthetic incorporation of telluromethionine into dihydrofolate reductase and crystallographic analysis of the distribution of tellurium atoms in the protein molecule

    Energy Technology Data Exchange (ETDEWEB)

    Kunkle, M.G.; Lewinski, K.; Boles, J.O.; Dunlap, R.B.; Odom, J.D.; Lebioda, L. [Univ. of South Carolina, Columbia, SC (United States)

    1994-12-01

    Recent successes in crystallographic studies of proteins with methionine (Met) residues replaced with SeMet, pioneered by Hendrickson and coworkers, inspired us to replace Met with TeMet in Escherichia coli dihydrofolate reductase (DHFR). E. coli DHFR, which catalyzes the NADPH-dependent reduction of dihydrofolate to tetrahydrofolate, consists of 159 residues, 5 of which are Met. TeMet was incorporated into DHFR using the Met auxotroph, E. coli DL41, carrying the expression vector pWT8 with an IPTG inducible promoter and ampicillin resistance gene. The enzyme was purified by successive chromatography on Q-Sepharose and PHenyl Sepharose resins, yielding milligram quantities of homogeneous enzyme with a specific activity of 40 units/mg. TeMet DHFR exhibits kinetic properties similar to those of wt DHFR. Amino acid analysis indicated 3 authentic Met residues in TeMet DHFR, whereas atomic absorption spectroscopy detected 2 Te per protein molecule. Amino acid sequence analysis results suggested that only authentic Met was present in the first three Met positions (1,16,and 20). Crystals of Te-DHFR were grown in the presence of methotrexate from PEG 4000 and were isomorphous with wt-DHFR crystals grown from ethanol. Difference Fourier maps and restrained least-squares refinement show very little, if any, Te in the first three Met positions: Met{sup 1}, Met{sup 16}, and Met{sup 20}, whereas the occupancy of Te in positions 42 and 92 is 0.64. Apparently, the process of folding, subsequent purification, and crystallization select DHFR molecules with Te in Met{sup 42} and Met{sup 92}. Replacing Met with TeMet provides an internal probe that should facilitate structural and mechanistic studies of proteins.

  16. Does firm performance affect board independence?

    Directory of Open Access Journals (Sweden)

    Yi Wang

    2010-07-01

    Full Text Available This paper seeks to shed some light on the antecedents of board independence. Specifically, it attempts to test the conceptual frameworks which make different predictions about the effect of firm performance on the level of board independence. The results provide support for the perspective that appointing more independent members to the boards may merely represent firms’ attempts to comply with institutional pressures. It is found that higher blockholder shareholdings lead to lower independence on the board, and audit and remuneration committees. Moreover, larger firms have relatively more independent directors sitting on nomination and remuneration committees.

  17. Autonomy and independence in language learning

    CERN Document Server

    Benson, Phil

    2014-01-01

    The topics of autonomy and independence play an increasingly important role in language education. They raise issues such as learners' responsibility for their own learning, and their right to determine the direction of their own learning, the skills which can be learned and applied in self-directed learning and capacity for independent learning and the extents to which this can be suppressed by institutional education. This volume offers new insights into the principles of autonomy and independence and the practices associated with them focusing on the area of EFL teaching. The editors' introduction provides the context and outlines the main issues involved in autonomy and independence. Later chapters discuss the social and political implications of autonomy and independence and their effects on educational structures. The consequences for the design of learner-centred materials and methods is discussed, together with an exploration of the practical ways of implementing autonomy and independence in language ...

  18. Calibration and Propagation of Uncertainty for Independence

    Energy Technology Data Exchange (ETDEWEB)

    Holland, Troy Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kress, Joel David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Bhat, Kabekode Ghanasham [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-06-30

    This document reports on progress and methods for the calibration and uncertainty quantification of the Independence model developed at UT Austin. The Independence model is an advanced thermodynamic and process model framework for piperazine solutions as a high-performance CO2 capture solvent. Progress is presented in the framework of the CCSI standard basic data model inference framework. Recent work has largely focused on the thermodynamic submodels of Independence.

  19. Advanced practice nurses: starting an independent practice.

    Science.gov (United States)

    Lambert, V A; Lambert, C E

    1996-01-01

    Independent or private practice is the delivery of nursing services provided by nurses over which nurses have full control. With a changing healthcare system, nurses are in a prime position to negotiate the delivery of appropriate, acceptable, and cost-effective health care as independent practitioners. This article addresses the mission and goals of independent practice, community need, business structure of the practice, housing the practice, legal considerations, financing the practice, marketing issues, clientele, record keeping, and reimbursement.

  20. Overexpression, crystallization and preliminary X-ray crystallographic analysis of the variable lymphocyte receptor 2913 ectodomain fused with internalin B

    International Nuclear Information System (INIS)

    Lee, Ji Yeon; Kim, Hyoun Sook; Baek, In Wha; Back, Jang Mi; Han, Mi Ra; Kong, Sun-Young; Kim, Ji Hyeon; Kirchdoerfer, Robert N.; Kim, Jae-Ouk; Cooper, Max D.; Wilson, Ian A.; Kim, Hyun-Jung; Han, Byung Woo

    2012-01-01

    The VLR2913 ectodomain fused with internalin B was crystallized and diffraction data were collected to a maximum resolution of 2.04 Å. In jawless vertebrates, variable lymphocyte receptors (VLRs) play a crucial role in the recognition of antigens as part of the adaptive immune system. Leucine-rich repeat (LRR) modules and the highly variable insert (HVI) of VLRs contribute to the specificity and diversity of antigen recognition. VLR2913, the antigen of which is not known, contains the same HVI amino-acid sequence as that of VLR RBC36, which recognizes the H-trisaccharide from human blood type O erythrocytes. Since the HVI sequence is rarely identical among all known VLRs, identification of the antigen for VLR2913 and the main contributing factors for antigen recognition based on a comparison of VLR2913 and VLR RBC36 has been attempted. To initiate and facilitate this structural approach, the ectodomain of VLR2913 was fused with the N-terminal domain of internalin B (InlB-VLR2913-ECD). Three amino-acid residues on the concave surface of the LRR modules of InlB-VLR2913-ECD were mutated, considering important residues for hydrogen bonds in the recognition of H-trisaccharide by VLR RBC36. InlB-VLR2913-ECD was overexpressed in Escherichia coli and was crystallized at 295 K using the sitting-drop vapour-diffusion method. X-ray diffraction data were collected to 2.04 Å resolution and could be indexed in the tetragonal space group P4 1 2 1 2 (or P4 3 2 1 2), with unit-cell parameters a = 91.12, b = 91.12, c = 62.87 Å. Assuming that one monomer molecule was present in the crystallographic asymmetric unit, the calculated Matthews coefficient (V M ) was 2.75 Å 3 Da −1 and the solvent content was 55.2%. Structural determination of InlB-VLR2913-ECD by molecular replacement is in progress

  1. Investigation of Some Potent Medicinal Plants of N.E.INDIA with Respect to Thermophysical, Chromatographic and Crystallographic Properties

    Science.gov (United States)

    Bora, M. N.; Kalita, Mahendra

    2010-06-01

    North East India is readily available of various kinds of medicinal plants. A lot of studies on thermophysical properties of plant leaves, fluids, stems and roots had already been made[3,4,8]. In the present studies of thermophysical properties, chromatographic and crystallographic properties of specific medicinal plant leaves (Azadirechta indica)A, (Vinca rosea)B, (Clerodrendrum colebrookianum)C, (Osimum sanctum)D and fruits (Chisocheton paniculatus) E, and (Cudrania javanensis) F have been made plant based drugs for curing for different chronic diseases. The thermophysical properties of these leaves and fruits have been studies with XRD, XRF, TG, DTG, DTA, and DSC thermograms. From weight loss(%), time and temperature variations, the Activation Energies of these medicinal plant samples have been computed. The thermal stability is found more for the fruits samples than that of the leave samples. Thermal behaviours of all six samples have shown hygroscopic behaviour. The results TG, DTG and DTA thermograms confirmed that all samples show similar dehydration and decomposition reactions and hydrophilic nature. Both chromatographic techniques thin layer (TLC) and Column chromatography have been used for separation of components of the mixtures of samples. From these methods of the fruit sample E a pure crystalline white solids have been identified and confirm them as (MK 01) α-isomer. Our interest to study the molecular and crystal structure of the sample E. The single crystal of (MK 01) is found to be orthorhombic cell with lattice parameters a = 10ṡ699(3)Å b = 15ṡ5100(4)Å c = 16ṡ626(4)Å α = 90° β = 90° γ = 90° with space group P212121 Again from fruit sample F a light yellow solid is isolated and on crystallization give crystalline solid MN-01 and MN-02 and it is confirmed that these two compounds are unsaturated isoflavonoids. The single crystal of MN-01 has been found monoclinic with lattice parameters a = 6.2374(11)Å, b = 8.4243(11)Å, c = 21

  2. Effect of Process Variables on the Grain Size and Crystallographic Texture of Hot-Dip Galvanized Coatings

    Science.gov (United States)

    Kaboli, Shirin; McDermid, Joseph R.

    2014-08-01

    A galvanizing simulator was used to determine the effect of galvanizing bath antimony (Sb) content, substrate surface roughness, and cooling rate on the microstructural development of metallic zinc coatings. Substrate surface roughness was varied through the use of relatively rough hot-rolled and relatively smooth bright-rolled steels, cooling rates were varied from 0.1 to 10 K/s, and bulk bath Sb levels were varied from 0 to 0.1 wt pct. In general, it was found that increasing bath Sb content resulted in coatings with a larger grain size and strongly promoted the development of coatings with the close-packed {0002} basal plane parallel to the substrate surface. Increasing substrate surface roughness tended to decrease the coating grain size and promoted a more random coating crystallographic texture, except in the case of the highest Sb content bath (0.1 wt pct Sb), where substrate roughness had no significant effect on grain size except at higher cooling rates (10 K/s). Increased cooling rates tended to decrease the coating grain size and promote the {0002} basal orientation. Calculations showed that increasing the bath Sb content from 0 to 0.1 wt pct Sb increased the dendrite tip growth velocity from 0.06 to 0.11 cm/s by decreasing the solid-liquid interface surface energy from 0.77 to 0.45 J/m2. Increased dendrite tip velocity only partially explains the formation of larger zinc grains at higher Sb levels. It was also found that the classic nucleation theory cannot completely explain the present experimental observations, particularly the effect of increasing the bath Sb, where the classical theory predicts increased nucleation and a finer grain size. In this case, the "poisoning" theory of nucleation sites by segregated Sb may provide a partial explanation. However, any analysis is greatly hampered by the lack of fundamental thermodynamic information such as partition coefficients and surface energies and by a lack of fundamental structural studies. Overall

  3. Kinetic, Spectroscopic, and X-ray Crystallographic Characterization of the Functional E151H Aminopeptidase from Aeromonas proteolytica.

    Energy Technology Data Exchange (ETDEWEB)

    Bzymek,K.; Moulin, A.; Swierczek, S.; Ringe, D.; Petsko, G.; Holz, R.

    2005-01-01

    Glutamate151 (E151) has been shown to be catalytically essential for the aminopeptidase from Vibrio proteolyticus (AAP). E151 acts as the general acid/base during the catalytic mechanism of peptide hydrolysis. However, a glutamate residue is not the only residue capable of functioning as a general acid/base during catalysis for dinuclear metallohydrolases. Recent crystallographic characterization of the D-aminopeptidase from Bacillus subtilis (DppA) revealed a histidine residue that resides in an identical position to E151 in AAP. Because the active-site ligands for DppA and AAP are identical, AAP has been used as a model enzyme to understand the mechanistic role of H115 in DppA. Substitution of E151 with histidine resulted in an active AAP enzyme exhibiting a k{sub cat} value of 2.0 min{sup -1}, which is over 2000 times slower than r AAP (4380 min{sup -1}). ITC experiments revealed that Zn{sup II} binds 330 and 3 times more weakly to E151H-AAP compared to r-AAP. UV-vis and EPR spectra of Co{sup II}-loaded E151H-AAP indicated that the first metal ion resides in a hexacoordinate/pentacoordinate equilibrium environment, whereas the second metal ion is six-coordinate. pH dependence of the kinetic parameters k{sub cat} and K{sub m} for the hydrolysis of L-leucine p-nitroanilide (L-pNA) revealed a change in an ionization constant in the enzyme-substrate complex from 5.3 in r-AAP to 6.4 in E151H-AAP, consistent with E151 in AAP being the active-site general acid/base. Proton inventory studies at pH 8.50 indicate the transfer of one proton in the rate-limiting step of the reaction. Moreover, the X-ray crystal structure of [ZnZn(E151H-AAP)] has been solved to 1.9 {angstrom} resolution, and alteration of E151 to histidine does not introduce any major conformational changes to the overall protein structure or the dinuclear Zn{sup II} active site. Therefore, a histidine residue can function as the general acid/base in hydrolysis reactions of peptides and, through analogy of

  4. Al-doped ZnO seed layer-dependent crystallographic control of ZnO nanorods by using electrochemical deposition

    Energy Technology Data Exchange (ETDEWEB)

    Son, Hyo-Soo; Choi, Nak-Jung [Department of Nano-Optical Engineering, Korea Polytechnic University, Siheung 429-793 (Korea, Republic of); Kim, Kyoung-Bo [Department of Metallurgical and Materials Engineering, Inha Technical College, Incheon 402-752 (Korea, Republic of); Kim, Moojin [Department of Renewable Energy, Jungwon University, Goesan-gun, Chungbuk 367-805 (Korea, Republic of); Lee, Sung-Nam, E-mail: snlee@kpu.ac.kr [Department of Nano-Optical Engineering, Korea Polytechnic University, Siheung 429-793 (Korea, Republic of)

    2016-10-15

    Highlights: • Polar and semipolar ZnO NRs were successfully achieved by hydrothermal synthesis. • Semipolar and polar ZnO NRs were grown on ZnO and AZO/m-sapphire, respectively. • Al % of AZO/m-sapphire enhanced the lateral growth rate of polar ZnO NRs. - Abstract: We investigated the effect of an Al-doped ZnO film on the crystallographic direction of ZnO nanorods (NRs) using electrochemical deposition. From high-solution X-ray diffraction measurements, the crystallographic plane of ZnO NRs grown on (1 0 0) ZnO/m-plane sapphire was (1 0 1). The surface grain size of the (100) Al-doped ZnO (AZO) film decreased with increasing Al content in the ZnO seed layer, implying that the Al dopant accelerated the three-dimensional (3D) growth of the AZO film. In addition, it was found that with increasing Al doping concentration of the AZO seed layer, the crystal orientation of the ZnO NRs grown on the AZO seed layer changed from [1 0 1] to [0 0 1]. With increasing Al content of the nonpolar (1 0 0) AZO seed layer, the small surface grains with a few crystallographic planes of the AZO film changed from semipolar (1 0 1) ZnO NRs to polar (0 0 1) ZnO NRs due to the increase of the vertical [0 0 1] growth rate of the ZnO NRs owing to excellent electrical properties.

  5. 40-Godišnjica institucije Cambridge Crystallographic Data Centre posvećene pohranjivanju podataka o molekularnim i kristalnim strukturama -

    Directory of Open Access Journals (Sweden)

    Molčanov, K.

    2006-06-01

    Full Text Available The article is dedicated to 40th anniversary of The Cambridge Crystallographic Data Centre (CCDC, the world-known centre (http://www.ccdc.cam.ac.uk responsible for deposition and control of crystallographic data, including atomic coordinates that define the three-dimensional structures of organic molecules and metal complexes containing organic ligands. Cambride Structural Database (CSD, one among the first established electronic databases, nowadays is the most significant crystallographic database in the world. CSD has about 400,000 deposited structures. The use of the extensive database, which is growing rapidly, needs support of efficient and sophisticated software for searching, analysing and visualising structural data. The seminal role of CSD in the research related to crystallography, chemistry, material sciences, solid state physics and chemistry, life sciences, pharmacology, and in particular in drug design, has been documented in more than 1300 scientific papers. The important issues of CCDC are the accuracy of deposited data and development of software that enables a wide variety of applications. Such demanding project requires higly competent team of experts; thus the article brings into focus the scientific approach of the team based on the long tradition in crystallography, modelling and informatics. The article is not dedicated to 40th anniversary of the centre only, but it also reveals how Cambridge Structural Database can be used in the research and teaching. The use of electronic media and computer graphics makes “data mining" very efficient and useful but also esthetically appealing due to the molecular architecture. At the Rudjer Bošković Institute, Zagreb, Croatia there is The National Affiliated Centre of Cambridge Crystallographic Data Centre responsible for communication and dissemination of CSD in Croatia, Slovenia and Macedonia. The use of CSD is illustrated by two examples performed and published by the presenting

  6. Busting out of crystallography's Sisyphean prison: from pencil and paper to structure solving at the press of a button: past, present and future of crystallographic software development, maintenance and distribution.

    Science.gov (United States)

    Cranswick, Lachlan Michael David

    2008-01-01

    The history of crystallographic computing and use of crystallographic software is one which traces the escape from the drudgery of manual human calculations to a world where the user delegates most of the travail to electronic computers. In practice, this involves practising crystallographers communicating their thoughts to the crystallographic program authors, in the hope that new procedures will be implemented within their software. Against this background, the development of small-molecule single-crystal and powder diffraction software is traced. Starting with the analogue machines and the use of Hollerith tabulators of the late 1930's, it is shown that computing developments have been science led, with new technologies being harnessed to solve pressing crystallographic problems. The development of software is also traced, with a final caution that few of the computations now performed daily are really understood by the program users. Unless a sufficient body of people continues to dismantle and re-build programs, the knowledge encoded in the old programs will become as inaccessible as the knowledge of how to build the Great Pyramid at Giza.

  7. 12 CFR 564.5 - Appraiser independence.

    Science.gov (United States)

    2010-01-01

    ... 12 Banks and Banking 5 2010-01-01 2010-01-01 false Appraiser independence. 564.5 Section 564.5 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY APPRAISALS § 564.5 Appraiser independence. (a) Staff appraisers. If an appraisal is prepared by a staff appraiser, that appraiser must be...

  8. Becoming independent through au pair migration

    DEFF Research Database (Denmark)

    Dalgas, Karina Märcher

    2015-01-01

    . This article argues that, despite this critique, au pairing does play an important formative role for young Filipinas because it opens up for experiences abroad that enable them to be recognised as independent adults in Philippine society. Rather than autonomy, however, au pairs define their independence...

  9. Uniqueness of time-independent electromagnetic fields

    DEFF Research Database (Denmark)

    Karlsson, Per W.

    1974-01-01

    As a comment on a recent paper by Steele, a more general uniqueness theorem for time-independent fields is mentioned. ©1974 American Institute of Physics......As a comment on a recent paper by Steele, a more general uniqueness theorem for time-independent fields is mentioned. ©1974 American Institute of Physics...

  10. Outer-2-independent domination in graphs

    Indian Academy of Sciences (India)

    independent dominating set of a graph is a set of vertices of such that every vertex of ()\\ has a neighbor in and the maximum vertex degree of the subgraph induced by ()\\ is at most one. The outer-2-independent domination ...

  11. An architecture for device independent interfacing

    International Nuclear Information System (INIS)

    Pace, D.M.

    1990-01-01

    Achieving device independence for software applications is required for all but a small number of critical real time applications. Device independence is achieved by establishing protocols and building protocol interpreters for the specific devices. Data structures containing pointers to functions provide a flexible architecture for implementing protocol translation. 3 refs., 5 figs

  12. Institutional independence and the constitutionality of legislation ...

    African Journals Online (AJOL)

    The test for determining whether judicial independence is safeguarded is an objective one based on public confidence in the structure of the court and the ... in the analysis of the application of the principles of judicial independence to specific legislative schemes where the structure of the tribunal thereby established had ...

  13. 48 CFR 3.103 - Independent pricing.

    Science.gov (United States)

    2010-10-01

    ... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Independent pricing. 3.103 Section 3.103 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION GENERAL IMPROPER BUSINESS PRACTICES AND PERSONAL CONFLICTS OF INTEREST Safeguards 3.103 Independent pricing. ...

  14. Accounting for Independent Schools. Second Edition.

    Science.gov (United States)

    National Association of Independent Schools, Boston, MA.

    This is a thoroughly revised edition of the 1969 publication, "Accounting for Independent Schools," a guide that attempted to codify basic accounting principles and practices for specific application to independent schools. The focus of the second edition is more on refining practices than on initiating them, and more on extending the managerial…

  15. Central bank independence and financial instability

    NARCIS (Netherlands)

    Klomp, J.G.; de Haan, J.

    2009-01-01

    It has been argued that central bank independence (CBI) may not only be beneficial for reaching the objective of price stability, but also for maintaining financial stability. Greater independence from external pressure implies that central banks are less politically constrained in acting to prevent

  16. 47 CFR 64.904 - Independent audits.

    Science.gov (United States)

    2010-10-01

    ... independent auditor every two years, covering the prior two year period, or have a financial audit performed by an independent auditor every two years, covering the prior two year period. In either case, the... of the auditor's report. At least 30 days prior to beginning the attestation engagement, the...

  17. (R,S)-3-Carb-oxy-2-(isoquinolinium-2-yl)propanoate monohydrate.

    Science.gov (United States)

    Stilinović, Vladimir; Frkanec, Leo; Kaitner, Branko

    2010-05-22

    The title compound, C(13)H(11)NO(4)·H(2)O, is a monohydrate of a betaine exhibiting a positively charged N-substituted isoquino-line group and a deprotonated carboxyl group. In the crystal, mol-ecules are connected via short O-H⋯O hydrogen bonds between protonated and deprotonated carboxyl groups into chains of either R or S enanti-omers along [001]. These chains are additionally connected by hydrogen bonding between water mol-ecules and the deprotonated carb-oxy groups of neighbouring mol-ecules.

  18. Tris[(6S)-6-hy-droxy-4-epi-shikimic acid] monohydrate: an enanti-omerically pure hy-droxy-lated shikimic acid derived from methyl shikimate.

    Science.gov (United States)

    Griesbeck, Axel G; Miara, Claus; Neudörfl, Jörg-M

    2012-11-01

    The title compound, 3C(7)H(10)O(6)·H(2)O, is the enanti-omerically pure product of a multi-step synthesis from the enanti-omerically pure natural shikimic acid. The asymmetric unit contains three mol-ecules of the acid and one mol-ecule of water. The cyclo-hexene rings of the acids have half-chair conformations. The carboxyl-ate, the four hydroxide groups and the additional water mol-ecule form a complex three-dimensional hydrogen-bonding network.

  19. Crystallographic characterization of the radixin FERM domain bound to the cytoplasmic tail of membrane-type 1 matrix metalloproteinase (MT1-MMP)

    International Nuclear Information System (INIS)

    Terawaki, Shin-ichi; Kitano, Ken; Aoyama, Miki; Hakoshima, Toshio

    2008-01-01

    The radixin FERM domain was shown to bind the MT1-MMP cytoplasmic peptide and crystals of the complex were obtained. ERM proteins play a role in the cross-linking found between plasma membranes and actin filaments. The N-terminal FERM domains of ERM proteins are responsible for membrane association through direct interaction with the cytoplasmic tails of integral membrane proteins. During cell migration and movement, membrane-type 1 matrix metalloproteinase (MT1-MMP) on plasma membranes sheds adhesion molecule CD44 in addition to degrading the extracellular matrix. Here, the interaction between the radixin FERM domain and the MT1-MMP cytoplasmic tail is reported and preliminary crystallographic characterization of crystals of the radixin FERM domain bound to the cytoplasmic tail of MT1-MMP is presented. The crystals belong to space group P6 1 22, with unit-cell parameters a = b = 122.7, c = 128.3 Å, and contain one complex in the crystallographic asymmetric unit. The diffraction data were collected to a resolution of 2.4 Å

  20. Expression, purification, crystallization and preliminary crystallographic analysis of MxiH, a subunit of the Shigella flexneri type III secretion system needle

    International Nuclear Information System (INIS)

    Deane, Janet E.; Cordes, Frank S.; Roversi, Pietro; Johnson, Steven; Kenjale, Roma; Picking, William D.; Picking, Wendy L.; Lea, Susan M.; Blocker, Ariel

    2006-01-01

    A monodisperse truncation mutant of MxiH, the subunit of the S. flexneri type III secretion system needle, has been crystallized. SeMet derivatives and a uranyl derivative have undergone preliminary crystallographic analysis. A monodisperse truncation mutant of MxiH, the subunit of the needle from the Shigella flexneri type III secretion system (TTSS), has been overexpressed and purified. Crystals were grown of native and selenomethionine-labelled MxiH CΔ5 and diffraction data were collected to 1.9 Å resolution. The crystals belong to space group C2, with unit-cell parameters a = 183.4, b = 28.1, c = 27.8 Å, β = 96.5°. An anomalous difference Patterson map calculated with the data from the SeMet-labelled crystals revealed a single peak on the Harker section v = 0. Inspection of a uranyl derivative also revealed one peak in the isomorphous difference Patterson map on the Harker section v = 0. Analysis of the self-rotation function indicates the presence of a twofold non-crystallographic symmetry axis approximately along a. The calculated Matthews coefficient is 1.9 Å 3 Da −1 for two molecules per asymmetric unit, corresponding to a solvent content of 33%

  1. Correlation between chemical, crystallographic and spectroscopic parameters in graphite thermometry applied to a contact aureole of La Soledad monzogranite (Venezuelan Andes

    Directory of Open Access Journals (Sweden)

    K. Reategui

    2017-11-01

    Full Text Available Graphite samples from a metamorphic contact aureole between phyllites of the Cerro Azul Association (Palaeozoic and La Soledad Monzogranite, in the Venezuelan Andes, were studied by chemical (% inorganic carbon and isotopic distribution, crystallographic (DRX and spectroscopic (Raman techniques in order to assess changes in the graphite in the vicinity of the contact, the correlation between the different parameters, and the determination of the higher temperature reached by the host rock during igneous intrusion. The δ13C reached less negative values near the monzogranite, caused by devolatilization; the graphite present just in contact with the pluton experienced retrograde recrystallization, which causes a shift towards more negative values. The calculated degree of graphitization intervals (GD = 53–80 corresponds to a well-structured mineral with ordered packaging. The peak metamorphic temperature at the contact was calculated from crystallographic (XRD and spectroscopic (Raman parameters with great agreement in both techniques, registering the 528 ± 16 and 526 ± 20 ºC respectively. The metapelitic rocks reached the Cordierite Zone (cordierite + biotite + muscovite in the contact aureole where the graphite is well ordered and in hexagonal microtexture. Factors such as fluid activity and the subsequent retrograde recrystallization have an effect on isotopic redistributions after the intrusive event, as well as on the crystallinity change rate with the temperature, avoiding a clear correlation between the isotopic variations of 13C in graphite and the temperature.

  2. Crystallization and preliminary X-ray crystallographic studies of VibE, a vibriobactin-specific 2,3-dihydroxybenzoate-AMP ligase from Vibrio cholerae

    International Nuclear Information System (INIS)

    Liu, Xiuhua; Wang, Zhi; Zhu, Deyu; Wei, Tiandi; Gu, Lichuan; Xu, Sujuan

    2011-01-01

    This article reports the molecular cloning, protein expression and purification, crystallization and preliminary X-ray crystallographic analysis of the vibriobactin synthetase VibE from V. cholerae. Vibriobactin synthetases (VibABCDEFH) catalyze the biosynthesis of vibriobactin in the pathogenic bacterium Vibrio cholerae. VibE, a vibriobactin-specific 2,3-dihydroxybenzoate-AMP ligase, plays a critical role in the transfer of 2,3-dihydroxybenzoate to the aryl carrier protein domain of holo VibB. Here, the cloning, protein expression and purification, crystallization and preliminary X-ray crystallographic analysis of VibE from V. cholerae are reported. The VibE crystal diffracted to 2.3 Å resolution. The crystal belonged to space group P2 1 , with unit-cell parameters a = 56.471, b = 45.927, c = 77.014 Å, β = 95.895°. There is one protein molecule in the asymmetric unit, with a corresponding Matthews coefficient of 1.63 Å 3 Da −1 and solvent content of 24.41%

  3. Irradiation and lithium presence influence on the crystallographic nature of zirconia in the framework of PWR zircaloy 4 fuel cladding corrosion study

    International Nuclear Information System (INIS)

    Gibert, C.

    1999-01-01

    The-increasing deterioration of the initially protective zirconia layer is one of the hypotheses which can explain the impairment with time of PWR fuel cladding corrosion. This deterioration could be worsened by irradiation or lithium presence in the oxidizing medium. The aim of this thesis was to underline the influence of those two parameters on zirconia crystallographic nature. We first studied the impact of ionic irradiation on pure, powdery, monoclinic zirconia and oxidation formed zirconia, mainly with X-ray diffraction and Raman microscopy. The high or low energy particles used (Kr n+- , Ar n+ ) respectively favored electronic or atomic defaults production. The crystallographic analyses showed that these irradiation have a significant effect on zirconia by inducing nucleation or growth of tetragonal phase. The extent depends on sample nature and particles energy. In all cases, phase transformation is correlated with crystalline parameters, grain size and especially micro-stress changes. The results are consistent with those obtained with 1 to 5 cycles PWR claddings. Therefore, the corrosion acceleration observed in reactor can partly be explained by the stress fields appearance under irradiation, which is particularly detrimental to zirconia layer cohesion. Last, we have underlined that the presence of considerable amounts of lithium in the oxidizing medium ((> 700 ppm) induces the disappearance of the tetragonal zirconia located at the metal/oxide interface and the appearance of a porosity of the dense under layer, which looses its protectiveness. (author)

  4. Electrochemical performance of mixed crystallographic phase nanotubes and nanosheets of titania and titania-carbon/silver composites for lithium-ion batteries

    International Nuclear Information System (INIS)

    Das, Shyamal K.; Bhattacharyya, Aninda J.

    2011-01-01

    Highlights: → Carbon wired TiO 2 nanotubes as anode for lithium ion batteries. → Mixed phase nanotubes show higher energy and power density than titania nanosheets. → Lithium storage and phase stabilization influenced by morphology of carbon coating. - Abstract: The role of homogeneity in ex situ grown conductive coatings and dimensionality in the lithium storage properties of TiO 2 is discussed here. TiO 2 nanotube and nanosheet comprising of mixed crystallographic phases of anatase and TiO 2 (B) have been synthesized by an optimized hydrothermal method. Surface modifications of TiO 2 nanotube are realized via coating the nanotube with Ag nanoparticles and amorphous carbon. The first discharge cycle capacity (at current rate = 10 mA g -1 ) for TiO 2 nanotube and nanosheet were 355 mAh g -1 and 225 mAh g -1 , respectively. The conductive surface coating stabilized the titania crystallographic structure during lithium insertion-deinsertion processes via reduction in the accessibility of lithium ions to the trapping sites. The irreversible capacity is beneficially minimized from 110 mAh g -1 for TiO 2 nanotubes to 96 mAh g -1 and 57 mAh g -1 respectively for Ag and carbon modified TiO 2 nanotubes. The homogeneously coated amorphous carbon over TiO 2 renders better lithium battery performance than randomly distributed Ag nanoparticles coated TiO 2 due to efficient hopping of electrons.

  5. Expression, purification, crystallization and preliminary crystallographic analysis of MxiH, a subunit of the Shigella flexneri type III secretion system needle

    Energy Technology Data Exchange (ETDEWEB)

    Deane, Janet E.; Cordes, Frank S.; Roversi, Pietro [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Johnson, Steven [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Sir William Dunn School of Pathology, University of Oxford (United Kingdom); Kenjale, Roma; Picking, William D.; Picking, Wendy L. [Department of Molecular Biosciences, University of Kansas (United States); Lea, Susan M., E-mail: susan.lea@biop.ox.ac.uk [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Sir William Dunn School of Pathology, University of Oxford (United Kingdom); Blocker, Ariel [Sir William Dunn School of Pathology, University of Oxford (United Kingdom); Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom)

    2006-03-01

    A monodisperse truncation mutant of MxiH, the subunit of the S. flexneri type III secretion system needle, has been crystallized. SeMet derivatives and a uranyl derivative have undergone preliminary crystallographic analysis. A monodisperse truncation mutant of MxiH, the subunit of the needle from the Shigella flexneri type III secretion system (TTSS), has been overexpressed and purified. Crystals were grown of native and selenomethionine-labelled MxiH{sub CΔ5} and diffraction data were collected to 1.9 Å resolution. The crystals belong to space group C2, with unit-cell parameters a = 183.4, b = 28.1, c = 27.8 Å, β = 96.5°. An anomalous difference Patterson map calculated with the data from the SeMet-labelled crystals revealed a single peak on the Harker section v = 0. Inspection of a uranyl derivative also revealed one peak in the isomorphous difference Patterson map on the Harker section v = 0. Analysis of the self-rotation function indicates the presence of a twofold non-crystallographic symmetry axis approximately along a. The calculated Matthews coefficient is 1.9 Å{sup 3} Da{sup −1} for two molecules per asymmetric unit, corresponding to a solvent content of 33%.

  6. Reflections on independence in nurse practitioner practice.

    Science.gov (United States)

    Weiland, Sandra A

    2008-07-01

    To examine factors that influence the ability of nurse practitioners (NPs) to practice as independent primary care providers. Extensive literature search on CINAHL, OVID, MEDLINE, Internet journal sources, and professional association Web sites. The legal authority for NPs to practice independently is recognized; however, the ability to put that authority into practice is undermined by the historical failure of political, professional, and social entities to recognize NPs as providers capable of providing primary care autonomously. Nonrecognition is responsible for complex reimbursement policies (both federal and state) that economically and professionally restrain the NP role; hence, NPs remain in a financially dependent relationship despite 40 years of proven safe practice. NPs must articulate their independence as practitioners more vociferously in order to meet society's healthcare requirements, as well as to attain professional fulfillment and forge collegial relationships. NPs will never be seen as members of a profession by either themselves or others without the practicality of independence and autonomy. Although legal independence is a fact, real practice independence in the pragmatic sense is contingent upon reimbursement. Without fiscal sustainability, practice independence is an impossibility. And, without professional autonomy, NPs will have only an employee's voice in the dynamic healthcare system in which they are really key players in providing healthcare services to the poor and undeserved populations.

  7. Independence, Odd Girth, and Average Degree

    DEFF Research Database (Denmark)

    Löwenstein, Christian; Pedersen, Anders Sune; Rautenbach, Dieter

    2011-01-01

      We prove several tight lower bounds in terms of the order and the average degree for the independence number of graphs that are connected and/or satisfy some odd girth condition. Our main result is the extension of a lower bound for the independence number of triangle-free graphs of maximum...... degree at most three due to Heckman and Thomas [Discrete Math 233 (2001), 233–237] to arbitrary triangle-free graphs. For connected triangle-free graphs of order n and size m, our result implies the existence of an independent set of order at least (4n−m−1) / 7.  ...

  8. On Independence for Capacities with Law of Large Numbers

    OpenAIRE

    Huang, Weihuan

    2017-01-01

    This paper introduces new notions of Fubini independence and Exponential independence of random variables under capacities to fit Ellsberg's model, and finds out the relationships between Fubini independence, Exponential independence, MacCheroni and Marinacci's independence and Peng's independence. As an application, we give a weak law of large numbers for capacities under Exponential independence.

  9. Massively Parallel Dimension Independent Adaptive Metropolis

    KAUST Repository

    Chen, Yuxin

    2015-01-01

    parameter dimension, by respecting the variance, for Gaussian targets. The result- ing algorithm, referred to as the dimension-independent adaptive Metropolis (DIAM) algorithm, also shows improved performance with respect to adaptive Metropolis on non

  10. Materialism, status consumption, and consumer independence.

    Science.gov (United States)

    Goldsmith, Ronald Earl; Clark, Ronald A

    2012-01-01

    Materialism influences many people. We focus on two aspects of this influence: reactions to prestige products and to the influence of others. A study of 187 U.S. student consumers shows that materialism is positively related to buying products that confer status. In contrast, materialism is negatively related to consumer independence, an enduring tendency to pay minimal attention to the prescribed norms of other consumers and to make product and brand decisions according to personal preferences. Consuming products for status is also negatively related to consumer independence. Moreover, the association between materialism and consumer independence is completely mediated by consuming for status. Materialism urges consumers to be status conscious so that they follow social norms in purchasing, but seeking status through goods is avoided by less materialistic, independent consumers. A second study (n = 258) also using student consumers confirmed these results.

  11. Quantum background independence in string theory

    International Nuclear Information System (INIS)

    Witten, E.

    1994-01-01

    Not only in physical string theories, but also in some highly simplified situations, background independence has been difficult to understand. It is argued that the ''holomorphic anomaly'' of Bershadsky, Cecotti, Ooguri and Vafa gives a fundamental explanation of some of the problems. Moreover, their anomaly equation can be interpreted in terms of a rather peculiar quantum version of background independence: in systems afflicted by the anomaly, background independence does not hold order by order in perturbation theory, but the exact partition function as a function of the coupling constants has a background independent interpretation as a state in an auxiliary quantum Hilbert space. The significance of this auxiliary space is otherwise unknown. (author). 23 refs

  12. Monitoring Progress toward Independent Silent Reading.

    Science.gov (United States)

    Franc, Lillian H.; Hildebrandt, Jeannette

    1984-01-01

    Concludes, among other things, that fluent oral reading is an important step toward reading for meaning and independent silent reading and that silent reading should be encouraged from the beginning of reading instruction. (FL)

  13. Update on the independent radiation monitor (IRM)

    International Nuclear Information System (INIS)

    Kroening, P.M.; Mucha, R.

    1976-01-01

    The new independent radiation monitor (IRM), unlike its predecessor, is a reliable and sensitive safety device for any radiation therapy room. It shows unequivocally that the beam is on, and it is inexpensive and simple to construct

  14. Quantum cryptography: The power of independence

    Science.gov (United States)

    Ekert, Artur

    2018-02-01

    Device-independent quantum cryptography promises unprecedented security, but it is regarded as a theorist's dream and an experimentalist's nightmare. A new mathematical tool has now pushed its experimental demonstration much closer to reality.

  15. What is Happening with Independent System Operators?

    Energy Technology Data Exchange (ETDEWEB)

    Porter, K. L.

    1999-02-01

    Emerging independent system operators (ISOs) appear to have many advantages for the wind power industry. This paper compares some past research on wind and transmission issues with some of the developments in ISO design and implementation.

  16. Kernel-based tests for joint independence

    DEFF Research Database (Denmark)

    Pfister, Niklas; Bühlmann, Peter; Schölkopf, Bernhard

    2018-01-01

    if the $d$ variables are jointly independent, as long as the kernel is characteristic. Based on an empirical estimate of dHSIC, we define three different non-parametric hypothesis tests: a permutation test, a bootstrap test and a test based on a Gamma approximation. We prove that the permutation test......We investigate the problem of testing whether $d$ random variables, which may or may not be continuous, are jointly (or mutually) independent. Our method builds on ideas of the two variable Hilbert-Schmidt independence criterion (HSIC) but allows for an arbitrary number of variables. We embed...... the $d$-dimensional joint distribution and the product of the marginals into a reproducing kernel Hilbert space and define the $d$-variable Hilbert-Schmidt independence criterion (dHSIC) as the squared distance between the embeddings. In the population case, the value of dHSIC is zero if and only...

  17. Opening A New Independent Pharmacy 101

    Directory of Open Access Journals (Sweden)

    Azam Elabed

    2016-02-01

    Full Text Available Opening an independent pharmacy is a process that involves multiple components. The rationale of this project is to discuss different issues that must be investigated prior to opening a new independency pharmacy. This includes the location, structure of the corporation, start-up cost, picking a wholesaler, fulfilling state board requirements and Philadelphia requirements, having a valid license, making professional relationships, and knowing basic marketing research. Methods used include using the knowledge and expertise from an independent pharmacy owner, visiting pharmacies, and interviewing neighbors for basic marketing research. Many aspects of opening an independent pharmacy differ significantly from a retail pharmacy, as there are various issues within the pharmacy and outside the pharmacy that must be extensively researched prior to opening in order to be successful.   Type: Student Project

  18. NMFS Fishery-Independent Survey System (FINSS)

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Fishery Independent Survey System (FINSS) is a national system that characterizes NMFS ocean observation activities, stock and ecosystem data collections during...

  19. Qualification of organizations for independent technical supervision

    International Nuclear Information System (INIS)

    1981-04-01

    The requirements are established on trial for the qualification of an organization as an independent technical supervision organization in nuclear facilities, in activities related with quality assurance programs. (I.C.R.) [pt

  20. Alternative Perspectives on Independence of Directors

    OpenAIRE

    Brennan, Niamh; McDermott, Michael

    2004-01-01

    This paper examines the issue of independence of boards of directors and non-executive directors of companies listed on the Irish Stock Exchange. Based on information published in annual reports, the study found that most Irish listed companies were complying with the Combined Code’s recommendations for a balanced board structure, albeit with only 60 per cent having majority-independent boards. The study found a lack of consistency in interpreting the definition of “independence”, a lack of d...

  1. Salicylic acid-independent plant defence pathways

    OpenAIRE

    Pieterse, C.M.J.; Loon, L.C. van

    1999-01-01

    Salicylic acid is an important signalling molecule involved in both locally and systemically induced disease resistance responses. Recent advances in our understanding of plant defence signalling have revealed that plants employ a network of signal transduction pathways, some of which are independent of salicylic acid. Evidence is emerging that jasmonic acid and ethylene play key roles in these salicylic acid-independent pathways. Cross-talk between the salicylic acid-dependent and the salicy...

  2. Path dependence and independent utility regulation

    DEFF Research Database (Denmark)

    Ibsen, Christian Lyhne; Skovgaard Poulsen, Lauge

    2007-01-01

    The establishment of the Danish independent regulatory authorities for the energy and telecommunications sectors was based upon EU directives as part of their liberalisation process. Following the concepts of transaction costs and path dependency this article analyses differences in independence...... between the two authorities - the Danish Energy Regulatory Authority (Energitilsynet) and the National IT and Telecommunications Agency (IT- og Telestyrelsen) respectively. We find that the state's negligible interest in the energy sector until the 1970s formed the basis for strong energy companies...

  3. Efficient algorithms for conditional independence inference

    Czech Academy of Sciences Publication Activity Database

    Bouckaert, R.; Hemmecke, R.; Lindner, S.; Studený, Milan

    2010-01-01

    Roč. 11, č. 1 (2010), s. 3453-3479 ISSN 1532-4435 R&D Projects: GA ČR GA201/08/0539; GA MŠk 1M0572 Institutional research plan: CEZ:AV0Z10750506 Keywords : conditional independence inference * linear programming approach Subject RIV: BA - General Mathematics Impact factor: 2.949, year: 2010 http://library.utia.cas.cz/separaty/2010/MTR/studeny-efficient algorithms for conditional independence inference.pdf

  4. A generalized notion of semantic independence

    DEFF Research Database (Denmark)

    Fränzle, Martin; Stengel, Bernhard von; Wittmüss, Arne

    1995-01-01

    For programs represented semantically as relations, a concept of semantic independence is defined that is more general than previously stated notions. It allows for shared input variables and irrelevant interference due to nondeterminism.......For programs represented semantically as relations, a concept of semantic independence is defined that is more general than previously stated notions. It allows for shared input variables and irrelevant interference due to nondeterminism....

  5. On the k-independence required by linear probing and minwise independence

    DEFF Research Database (Denmark)

    Pǎtraşcu, Mihai; Thorup, Mikkel

    2016-01-01

    We show that linear probing requires 5-independent hash functions for expected constant-time performance, matching an upper bound of Pagh et al. [2009]. More precisely, we construct a random 4-independent hash function yielding expected logarithmic search time for certain keys. For (1 + ε......)-approximate minwise independence, we show that Ω(lg1 ε)-independent hash functions are required, matching an upper bound of Indyk [2001]. We also show that the very fast 2-independent multiply-shift scheme of Dietzfelbinger [1996] fails badly in both applications....

  6. Crystal structure of pira toxin-I: a calcium-independent, myotoxic phospholipase A2 - homologue from Bothrops pirajai venom

    International Nuclear Information System (INIS)

    Canduri, R.J.; Ward, R.J.; Azevedo Junior, G.W.F. de; Arni, R.K.; Soares, A.M.; Giglio, J.R.

    1997-01-01

    Full text. Phospho lipases A2 (PLA 2 ) are small enzymes that specifically hydrolysed the sn-2 ester bond of phospholipids, preferentially in lamellar or micellar aggregates at membrane surfaces. These enzymes are widely distributed in nature and have been extensively studied. Toxic proteins from venoms from Bothrops species include catalytically active PLA 2 s and calcium independent PLA 2L ys 49 homologues. The substitution of Asp49 by Lys greatly diminishes the ability of these PLA 2 to bind calcium, an ion that plays a critical role in the stabilization of the tetrahedral transition state intermediate in the catalytic mechanism. The Lys 49 PLA 2 homologues and therefore catalytically inactive yet maintain cytolytic and myotoxic activities and furthermore retain the ability to disrupt the integrity of both plasma membranes and model lipid bilayers by a poorly understood Ca 2+ independente mechanism. Lys49 PLA 2 homologues demonstrate a specific toxic activity against skeletal muscle, affecting only muscle fibers and leaving other tissue structure such as connective tissue, nerves and vessels essentially unharmed. In order to improve our understanding of the molecular basis of the myotoxic and Ca 2+ -independent membrane damaging activities, we have determined the crystal structure of Pr TX-I, a Lys49 variant from the venom of B. pirajai. The model presented has been determined at 2.8 angstrom resolution and refined to a crystallographic residual of 19.7% (R free =29.7%). (author)

  7. Expression, purification, crystallization and X-ray crystallographic studies of different redox states of the active site of thioredoxin 1 from the whiteleg shrimp Litopenaeus vannamei

    International Nuclear Information System (INIS)

    Campos-Acevedo, Adam A.; Garcia-Orozco, Karina D.; Sotelo-Mundo, Rogerio R.; Rudiño-Piñera, Enrique

    2013-01-01

    Analysis of the different redox states of the catalytic cysteines in four crystallographic structures of thioredoxin 1 from the Pacific whiteleg shrimp L. vannamei highlights their reactivity and corroborates the existence of a structural dimer mediated by an interface of 12 residues which includes a disulfide bridge between the Cys73 residues of each monomer. Thioredoxin (Trx) is a 12 kDa cellular redox protein that belongs to a family of small redox proteins which undergo reversible oxidation to produce a cystine disulfide bond through the transfer of reducing equivalents from the catalytic site cysteine residues (Cys32 and Cys35) to a disulfide substrate. In this study, crystals of thioredoxin 1 from the Pacific whiteleg shrimp Litopenaeus vannamei (LvTrx) were successfully obtained. One data set was collected from each of four crystals at 100 K and the three-dimensional structures of the catalytic cysteines in different redox states were determined: reduced and oxidized forms at 2.00 Å resolution using data collected at a synchrotron-radiation source and two partially reduced structures at 1.54 and 1.88 Å resolution using data collected using an in-house source. All of the crystals belonged to space group P3 2 12, with unit-cell parameters a = 57.5 (4), b = 57.5 (4), c = 118.1 (8) Å. The asymmetric unit contains two subunits of LvTrx, with a Matthews coefficient (V M ) of 2.31 Å 3 Da −1 and a solvent content of 46%. Initial phases were determined by molecular replacement using the crystallographic model of Trx from Drosophila melanogaster as a template. In the present work, LvTrx was overexpressed in Escherichia coli, purified and crystallized. Structural analysis of the different redox states at the Trx active site highlights its reactivity and corroborates the existence of a dimer in the crystal. In the crystallographic structures the dimer is stabilized by several interactions, including a disulfide bridge between Cys73 of each LvTrx monomer, a

  8. Anisotropic chemical etching of semipolar {101-bar 1-bar}/{101-bar +1} ZnO crystallographic planes: polarity versus dangling bonds

    International Nuclear Information System (INIS)

    Palacios-Lidon, E; Perez-GarcIa, B; Colchero, J; Vennegues, P; Zuniga-Perez, J; Munoz-Sanjose, V

    2009-01-01

    ZnO thin films grown by metal-organic vapor phase epitaxy along the nonpolar [112-bar] direction and exhibiting semipolar {101-bar 1-bar}/{101-bar +1} facets have been chemically etched with HCl. In order to get an insight into the influence of the ZnO wurtzite structure in the chemical reactivity of the material, Kelvin probe microscopy and convergent beam electron diffraction have been employed to unambiguously determine the absolute polarity of the facets, showing that {101-bar +1} facets are unstable upon etching in an HCl solution and transform into (000+1)/{101-bar 1-bar} planes. In contrast, {101-bar 1-bar} undergo homogeneous chemical etching perpendicular to the initial crystallographic plane. The observed etching behavior has been explained in terms of surface oxygen dangling bond density, suggesting that the macroscopic polarity plays a secondary role in the etching process.

  9. Influence of chemical composition in crystallographic texture Fe-Cr-Mo alloys; Influencia da composicao quimica na textura cristalografica de ligas Fe-Cr-Mo

    Energy Technology Data Exchange (ETDEWEB)

    Moura, L.B.; Guimaraes, R.F. [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Fortaleza, CE (Brazil). Dept. da Industria; Abreu, H.F.G. [Universidade Federal do Ceara (UFC), Fortaleza, CE (Brazil)

    2010-07-01

    The use of steels with higher contents of Mo in the oil industry has been an alternative to reduce the effect of naphthenic corrosion in refining units. The addition of Mo in Fe-Cr alloys in the same manner that increases resistance to corrosion naphthenic causes some difficulties such as difficulty of forming, welding and embrittlement. In this work, experimental ingots of Fe-Cr-Mo alloys (Cr - 9, 15 and 17%, Mo - 5, 7 and 9%) were melted in vacuum induction furnace and hot and cold rolled in a laboratory rolling mill. The influence of chemical composition on crystallographic texture of samples subjected to the same thermo-mechanical treatment was analyzed by x-ray diffraction. The results indicate that fiber (111) becomes more intense with increasing Mo and/or Cr contents. (author)

  10. Crystallization and preliminary X-ray crystallographic characterization of a cyclic nucleotide-binding homology domain from the mouse EAG potassium channel

    International Nuclear Information System (INIS)

    Marques-Carvalho, Maria João; Morais-Cabral, João Henrique

    2012-01-01

    The crystallization conditions and preliminary crystal characterization of the cytoplasmic cyclic nucleotide-binding homology domain from the mouse EAG potassium channel are reported. The members of the family of voltage-gated KCNH potassium channels play important roles in cardiac and neuronal repolarization, tumour proliferation and hormone secretion. These channels have a C-terminal cytoplasmic domain which is homologous to cyclic nucleotide-binding domains (CNB-homology domains), but it has been demonstrated that channel function is not affected by cyclic nucleotides and that the domain does not bind nucleotides in vitro. Here, the crystallization and preliminary crystallographic analysis of a CNB-homology domain from a member of the KCNH family, the mouse EAG channel, is reported. X-ray diffraction data were collected to 2.2 Å resolution and the crystal belonged to the hexagonal space group P3 1 21

  11. Effect of PVC on ionic conductivity, crystallographic structural, morphological and thermal characterizations in PMMA-PVC blend-based polymer electrolytes

    International Nuclear Information System (INIS)

    Ramesh, S.; Liew, Chiam-Wen; Morris, Ezra; Durairaj, R.

    2010-01-01

    In this paper, temperature dependence of ionic conductivity, crystallographic structural, morphological and thermal characteristics of polymer blends of PMMA and PVC with lithium bis(trifluoromethanesulfonyl) imide (LiTFSI) as a dopant salt are investigated. The study on the temperature dependence of ionic conductivity shows that these polymer blends exhibit Arrhenius behavior. The highest ionic conductivity was achieved when 70 wt% of PMMA was blended with 30 wt% of PVC. X-ray diffraction (XRD) and scanning electron microscopy (SEM) reveal the amorphous nature and surface morphology of polymer electrolytes, respectively. In DSC analysis it was found that the glass transition temperature (T g ) and melting temperature (T m ) decreased, whereas the decomposition temperature (T d ) increased. In contrast, the shift towards higher decomposition temperature and decrease in weight loss of polymer electrolytes, in TGA studies, indicates that the thermal stability of polymer electrolytes improved.

  12. Effect of PVC on ionic conductivity, crystallographic structural, morphological and thermal characterizations in PMMA-PVC blend-based polymer electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Ramesh, S., E-mail: rameshtsubra@gmail.com [Centre for Ionics University Malaya, Department of Physics, Faculty of Science, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia); Liew, Chiam-Wen; Morris, Ezra; Durairaj, R. [Faculty of Engineering and Science, Universiti Tunku Abdul Rahman, Setapak, 53300 Kuala Lumpur (Malaysia)

    2010-11-20

    In this paper, temperature dependence of ionic conductivity, crystallographic structural, morphological and thermal characteristics of polymer blends of PMMA and PVC with lithium bis(trifluoromethanesulfonyl) imide (LiTFSI) as a dopant salt are investigated. The study on the temperature dependence of ionic conductivity shows that these polymer blends exhibit Arrhenius behavior. The highest ionic conductivity was achieved when 70 wt% of PMMA was blended with 30 wt% of PVC. X-ray diffraction (XRD) and scanning electron microscopy (SEM) reveal the amorphous nature and surface morphology of polymer electrolytes, respectively. In DSC analysis it was found that the glass transition temperature (T{sub g}) and melting temperature (T{sub m}) decreased, whereas the decomposition temperature (T{sub d}) increased. In contrast, the shift towards higher decomposition temperature and decrease in weight loss of polymer electrolytes, in TGA studies, indicates that the thermal stability of polymer electrolytes improved.

  13. Determination of the crystallographic parameters of cubic-to-tetragonal martensitic transformation using the infinitesimal deformation approach and wechsler, lieberman, and read theory

    Science.gov (United States)

    Navruz, N.

    2001-02-01

    The aim of the present study is to discuss the infinitesimal deformation (ID) approach’s application and practical applicability. Therefore, ID theory was reformulated and applied to the face centered cubic (fcc) to body centered tetragonal (bct) martensitic transformation for the case of the (110) [bar 110] slip system as the lattice invariant shear (LIS). The analytical solutions for the habit plane orientation, the magnitude of the lattice invariant shear, the orientation relation between parent and product phases, etc. were derived for fcc to bct martensitic transformation in an Fe-7 pct Al-2 pct C alloy. In order to compare with phenomenological theory’s results, crystallographic parameters were also calculated by using Wechsler, Lieberman, and Read (W-L-R) phenomenological theory. Agreement between the two results obtained from ID approach and W-L-R theory was found to be excellent.

  14. Methods for estimating the enthalpy of formation of inorganic compounds; thermochemical and crystallographic investigations of uranyl salts of group VI elements

    International Nuclear Information System (INIS)

    Brandenburg, N.P.

    1978-01-01

    The first part of this thesis is concerned with parameter methods for estimating the standard enthalpy of formation, ΔH 0 sub(f), of inorganic compounds. In this type of method the estimate is a function of parameters, assigned to cation and anion, respectively. The usefulness of a new estimation method is illustrated in the case of uranyl sulphide. In the second part of this thesis crystallographic and thermochemical properties of uranyl salts of group VI elements are described. Crystal structures are given for β-UO 2 SO 4 , UO 2 SeO 3 , and α-UO 2 SeO 4 . Thermochemical measurements have been restricted to the determination of ΔH 0 sub(f)(UO 2 SO 3 ) and ΔH 0 sub(f)(UO 2 TeO 3 ) by means of isoperibol solution calorimetry. (Auth.)

  15. The Scottish Independence Referendum and After

    Directory of Open Access Journals (Sweden)

    Michael Keating

    2015-04-01

    Full Text Available The Scottish independence referendum on 18 September 2014 produced an apparently decisive result, with 45 per cent for independence and 55 per cent against. Yet, it has not settled the constitutional issue. There was a huge public engagement in the campaign, which has left a legacy for Scottish and UK politics. Scotland has been reinforced as a political community. The losing Yes side has emerged in better shape and more optimistic, while the winners have struggled to formulate the better autonomy package they had promised. Public opinion continues to favour maximum devolution short of independence. Scotland is a case of the kind of spatial rescaling that is taking place more generally across Europe, as new forms of statehood and of sovereignty evolve. Scottish public opinion favours more self-government but no longer recognizes the traditional nation-state model presented in the referendum question.

  16. Independent events in elementary probability theory

    Science.gov (United States)

    Csenki, Attila

    2011-07-01

    In Probability and Statistics taught to mathematicians as a first introduction or to a non-mathematical audience, joint independence of events is introduced by requiring that the multiplication rule is satisfied. The following statement is usually tacitly assumed to hold (and, at best, intuitively motivated): quote specific-use="indent"> If the n events E 1, E 2, … , E n are jointly independent then any two events A and B built in finitely many steps from two disjoint subsets of E 1, E 2, … , E n are also independent. The operations 'union', 'intersection' and 'complementation' are permitted only when forming the events A and B. quote>Here we examine this statement from the point of view of elementary probability theory. The approach described here is accessible also to users of probability theory and is believed to be novel.

  17. Linear independence of localized magnon states

    International Nuclear Information System (INIS)

    Schmidt, Heinz-Juergen; Richter, Johannes; Moessner, Roderich

    2006-01-01

    At the magnetic saturation field, certain frustrated lattices have a class of states known as 'localized multi-magnon states' as exact ground states. The number of these states scales exponentially with the number N of spins and hence they have a finite entropy also in the thermodynamic limit N → ∞ provided they are sufficiently linearly independent. In this paper, we present rigorous results concerning the linear dependence or independence of localized magnon states and investigate special examples. For large classes of spin lattices, including what we call the orthogonal type and the isolated type, as well as the kagome, the checkerboard and the star lattice, we have proven linear independence of all localized multi-magnon states. On the other hand, the pyrochlore lattice provides an example of a spin lattice having localized multi-magnon states with considerable linear dependence

  18. Comment on atomic independent-particle models

    International Nuclear Information System (INIS)

    Doda, D.D.; Gravey, R.H.; Green, A.E.S.

    1975-01-01

    The Hartree-Fock-Slater (HFS) independent-particle model in the form developed by Hermann and Skillman (HS) and the Green, Sellin, and Zachor (GSZ) analytic independent-particle model are being used for many types of applications of atomic theory to avoid cumbersome, albeit more rigorous, many-body calculations. The single-electron eigenvalues obtained with these models are examined and it is found that the GSZ model is capable of yielding energy eigenvalues for valence electrons which are substantially closer to experimental values than are the results of HS-HFS calculations. With the aid of an analytic representation of the equivalent HS-HFS screening function, the difficulty with this model is identified as a weakness of the potential in the neighborhood of the valence shell. Accurate representations of valence states are important in most atomic applications of the independent-particle model

  19. Company profile: Big changes revive independent's profits

    International Nuclear Information System (INIS)

    Tippee, B.

    1996-01-01

    In 4 years' time, American Exploration has changed from an aggressive acquirer and manager of producing properties for institutional investors into a geographically focused independent producer dedicated to making money by finding and producing oil and gas. Through its adaptations to unexpectedly stagnant oil prices, American Exploration reflects the type of top-to-bottom changes many independent producers have made to survive a brutal decade. It also demonstrates that an independent producer can prosper in the absence of ever-rising prices: the company reported net income of $3.9 million last year following a $54.8 million loss--much of it related to an accounting change--in 1994 and a string of losses before that. In an interview with Oil and Gas Journal, Andrews discussed his company's transformation and financial turnaround, his new appreciation for the balance between capital and technology, and future directions of his company and industry

  20. Risk management for independent power projects

    International Nuclear Information System (INIS)

    Owen, J.L.

    1993-01-01

    Independent Power, where electric utilities or other bulk electric power users contract with individual electric power generation facilities to meet their projected long term power needs, has grown dramatically over the past ten years or more. This concept, to contract with Independent Power Producers (IPP), is not a new concept and in fact goes back to the early formation of the electric power industry in this country and worldwide. Successful Risk Management is the foundation for ultimate project completion and operation in fulfilling the expectations of all parties. The primary risks associated with the development of Independent Power projects include: predicting long term fuel availability and cost; predicting long term price for the deliverable of electricity; site selection, site characteristics and permitting; innovative or evolving technology; project execution (design and construction), and; lifetime O ampersand M costs and plant reliability. This paper focuses on the risks inherent in the development of IPPs and addresses the management of these risks

  1. Crystallographic analysis of human hemoglobin elucidates the structural basis of the potent and dual antisickling activity of pyridyl derivatives of vanillin

    Energy Technology Data Exchange (ETDEWEB)

    Abdulmalik, Osheiza [The Children’s Hospital of Philadelphia, Philadelphia, PA 19104 (United States); Ghatge, Mohini S.; Musayev, Faik N.; Parikh, Apurvasena [Virginia Commonwealth University, Richmond, VA 23298 (United States); Chen, Qiukan; Yang, Jisheng [The Children’s Hospital of Philadelphia, Philadelphia, PA 19104 (United States); Nnamani, Ijeoma [Duke University Medical Center, Durham, NC 27710 (United States); Danso-Danquah, Richmond [Virginia Commonwealth University, Richmond, VA 23298 (United States); Eseonu, Dorothy N. [Virginia Union University, Richmond, VA 23220 (United States); Asakura, Toshio [Duke University Medical Center, Durham, NC 27710 (United States); Abraham, Donald J.; Venitz, Jurgen; Safo, Martin K., E-mail: msafo@vcu.edu [Virginia Commonwealth University, Richmond, VA 23298 (United States); The Children’s Hospital of Philadelphia, Philadelphia, PA 19104 (United States)

    2011-11-01

    Pyridyl derivatives of vanillin increase the fraction of the more soluble oxygenated sickle hemoglobin and/or directly increase the solubility of deoxygenated sickle hemoglobin. Crystallographic analysis reveals the structural basis of the potent and dual antisickling activity of these derivatives. Vanillin has previously been studied clinically as an antisickling agent to treat sickle-cell disease. In vitro investigations with pyridyl derivatives of vanillin, including INN-312 and INN-298, showed as much as a 90-fold increase in antisickling activity compared with vanillin. The compounds preferentially bind to and modify sickle hemoglobin (Hb S) to increase the affinity of Hb for oxygen. INN-312 also led to a considerable increase in the solubility of deoxygenated Hb S under completely deoxygenated conditions. Crystallographic studies of normal human Hb with INN-312 and INN-298 showed that the compounds form Schiff-base adducts with the N-terminus of the α-subunits to constrain the liganded (or relaxed-state) Hb conformation relative to the unliganded (or tense-state) Hb conformation. Interestingly, while INN-298 binds and directs its meta-positioned pyridine-methoxy moiety (relative to the aldehyde moiety) further down the central water cavity of the protein, that of INN-312, which is ortho to the aldehyde, extends towards the surface of the protein. These studies suggest that these compounds may act to prevent sickling of SS cells by increasing the fraction of the soluble high-affinity Hb S and/or by stereospecific inhibition of deoxygenated Hb S polymerization.

  2. Crystallographic analysis of human hemoglobin elucidates the structural basis of the potent and dual antisickling activity of pyridyl derivatives of vanillin

    International Nuclear Information System (INIS)

    Abdulmalik, Osheiza; Ghatge, Mohini S.; Musayev, Faik N.; Parikh, Apurvasena; Chen, Qiukan; Yang, Jisheng; Nnamani, Ijeoma; Danso-Danquah, Richmond; Eseonu, Dorothy N.; Asakura, Toshio; Abraham, Donald J.; Venitz, Jurgen; Safo, Martin K.

    2011-01-01

    Pyridyl derivatives of vanillin increase the fraction of the more soluble oxygenated sickle hemoglobin and/or directly increase the solubility of deoxygenated sickle hemoglobin. Crystallographic analysis reveals the structural basis of the potent and dual antisickling activity of these derivatives. Vanillin has previously been studied clinically as an antisickling agent to treat sickle-cell disease. In vitro investigations with pyridyl derivatives of vanillin, including INN-312 and INN-298, showed as much as a 90-fold increase in antisickling activity compared with vanillin. The compounds preferentially bind to and modify sickle hemoglobin (Hb S) to increase the affinity of Hb for oxygen. INN-312 also led to a considerable increase in the solubility of deoxygenated Hb S under completely deoxygenated conditions. Crystallographic studies of normal human Hb with INN-312 and INN-298 showed that the compounds form Schiff-base adducts with the N-terminus of the α-subunits to constrain the liganded (or relaxed-state) Hb conformation relative to the unliganded (or tense-state) Hb conformation. Interestingly, while INN-298 binds and directs its meta-positioned pyridine-methoxy moiety (relative to the aldehyde moiety) further down the central water cavity of the protein, that of INN-312, which is ortho to the aldehyde, extends towards the surface of the protein. These studies suggest that these compounds may act to prevent sickling of SS cells by increasing the fraction of the soluble high-affinity Hb S and/or by stereospecific inhibition of deoxygenated Hb S polymerization

  3. Purification, crystallization and preliminary X-ray crystallographic analysis of the ATPase domain of human TAP in nucleotide-free and ADP-, vanadate- and azide-complexed forms

    International Nuclear Information System (INIS)

    Meena, Sita R.; Gangwar, Shanti P.; Saxena, Ajay K.

    2012-01-01

    The ATPase domain of human TAP in nucleotide free, ADP, vanadate and azide complexed forms were purified and crystallized. The X-ray diffraction data sets were collected for all crystals in the resolution range of 2.8–3.0 Å. The human transporter associated with antigen processing (TAP) protein belongs to the ATP-binding cassette (ABC) transporter superfamily and is formed by the heterodimerization of TAP1 and TAP2 subunits. TAP selectively pumps cytosolic peptides into the lumen of the endoplasmic reticulum in an ATP-dependent manner. The catalytic cycle of the ATPase domain of TAP is not understood at the molecular level. The structures of catalytic intermediates of the ATPase domain of TAP will contribute to the understanding of the chemical mechanism of ATP hydrolysis. In order to understand this mechanism, the ATPase domain of human TAP1 (NBD1) was expressed and purified, crystallized in nucleotide-free and transition-state complex forms and X-ray crystallographic studies were performed. The NBD1 protein was crystallized (i) in the nucleotide-free apo form; (ii) in complex with ADP–Mg 2+ , mimicking the product-bound state; (iii) in complex with vanadate–ADP–Mg 2+ , mimicking the ATP-bound state; and (iv) in complex with azide–ADP–Mg 2+ , also mimicking the ATP-bound state. X-ray diffraction data sets were collected for apo and complexed NBD1 using an in-house X-ray diffraction facility at a wavelength of 1.5418 Å. The apo and complexed NBD1 crystals belonged to the primitive hexagonal space group P6 2 , with one monomer in the asymmetric unit. Here, the crystallization, data collection and preliminary crystallographic analysis of apo and complexed NBD1 are reported

  4. Preparation and chemical crystallographic study of new hydrides and hydro-fluorides of ionic character; Preparation et etude cristallochimique de nouveaux hydrures et fluorohydrures a caractere ionique

    Energy Technology Data Exchange (ETDEWEB)

    Park, Hyung-Ho

    1988-07-22

    Within the context of a growing interest in the study of reversible hydrides with the perspective of their application in hydrogen storage, this research thesis more particularly addressed the case of ternary hydrides and fluorides, and of hydro-fluorides. The author reports the development of a method of preparation of alkaline hydrides, of alkaline earth hydrides and of europium hydride, and then the elaboration of ternary hydrides. He addresses the preparation of caesium fluorides and of calcium or nickel fluorides, of Europium fluorides, and of ternary fluorides. Then, he addresses the preparation of hydro-fluorides (caesium, calcium, europium fluorides, and caesium and nickel fluorides). The author presents the various experimental techniques: chemical analysis, radio-crystallographic analysis, volumetric mass density measurement, magnetic measurements, ionic conductivity measurements, Moessbauer spectroscopy, and nuclear magnetic resonance. He reports the crystallographic study of some ternary alkaline and alkaline-earth hydrides (KH-MgH{sub 2}, RbH-CaH{sub 2}, CsH-CaH{sub 2}, RbH-MgH{sub 2} and CsH-MgH{sub 2}) and of some hydro-fluorides (CsCaF{sub 2}H, EuF{sub 2}H, CsNiF{sub 2}H) [French] Dans une premiere partie, de nouveaux hydrures ternaires ont ete prepares et caracterises. Les systemes etudies sont AH-MH 2 (A = K, Rb, Cs et M = Mg, Ca). Dans les systemes AH-MgH 2 l'evolution structurale a ete discutee en fonction du caractere iono-covalent de la liaison magnesium-hydrogene. Dans une deuxieme partie, plusieurs nouveaux fluorohydrures ont ete mis en evidence. L'effet de la substitution de l'hydrogene au fluor dans ces phases a ete etudiee en utilisant la RMN, la spectroscopie Moessbauer, la conductivite ionique et les mesures magnetiques.

  5. Cation distribution and crystallographic characterization of the spinel oxides MgCr{sub x}Fe{sub 2−x}O{sub 4} by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Zakaria, A.K.M., E-mail: zakaria6403@yahoo.com [Institute of Nuclear Science & Technology, Bangladesh Atomic Energy Commission, Dhaka (Bangladesh); Nesa, Faizun [Department of Natural Science, Daffodil International University, Dhaka (Bangladesh); Department of Physics, Jahangirnagar University, Savar, Dhaka (Bangladesh); Saeed Khan, M.A. [Department of Physics, Jahangirnagar University, Savar, Dhaka (Bangladesh); Datta, T.K.; Aktar, Sanjida; Liba, Samia Islam; Hossain, Shahzad; Das, A.K.; Kamal, I.; Yunus, S.M. [Institute of Nuclear Science & Technology, Bangladesh Atomic Energy Commission, Dhaka (Bangladesh); Eriksson, S.-G. [Department of Chemical and Biological Engineering, Chalmers University of Technology, Gothenburg (Sweden)

    2015-06-05

    Highlights: • MgCr{sub x}Fe{sub 2−x}O{sub 4} ferrites crystallize at 1300 °C and possess cubic symmetry. • Cation distribution and crystallographic parameters have been determined precisely. • Cell parameter decreases with increasing Cr content in the system. • Ferrimagnetic ordering was found at room temperature for all the samples. - Abstract: The spinel system MgCr{sub x}Fe{sub 2−x}O{sub 4} (x = 0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) has been prepared by solid state sintering method in air at 1573 K. X-ray and neutron powder diffraction experiments have been performed on the samples at room temperature for structural characterization. Rietveld refinement of the neutron diffraction data reveals that all the samples of the series possess cubic symmetry corresponding to the space group F d-3m. The distribution of the three cations Mg, Fe and Cr over the two sublattices and other crystallographic parameters has been determined precisely. The results reveal that Cr has been substituted for Fe selectively. Cr ions invariably occupy the octahedral (B) site for all values of x. Mg and Fe ions are distributed over both A and B sites for all x values. With increasing x the occupation of Mg increases in the A site and decreases in the B site for all the samples, while the Fe ions gradually decreases in both the sites for all values of x. The lattice constant decreases with increasing Cr content in the system. The magnetic structure at room temperature was ferrimagnetic for all the samples.

  6. Expression, limited proteolysis and preliminary crystallographic analysis of IpaD, a component of the Shigella flexneri type III secretion system

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Steven [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Sir William Dunn School of Pathology, University of Oxford (United Kingdom); Roversi, Pietro [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Espina, Marianela [Department of Molecular Biosciences, University of Kansas (United States); Deane, Janet E. [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Birket, Susan; Picking, William D. [Department of Molecular Biosciences, University of Kansas (United States); Blocker, Ariel [Sir William Dunn School of Pathology, University of Oxford (United Kingdom); Picking, Wendy L. [Department of Molecular Biosciences, University of Kansas (United States); Lea, Susan M., E-mail: susan.lea@path.ox.ac.uk [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Sir William Dunn School of Pathology, University of Oxford (United Kingdom)

    2006-09-01

    IpaD, the putative needle-tip protein of the S. flexneri type III secretion system, has been crystallized in a variety of crystal forms using in-drop proteolysis. Native and selenomethionine-labelled data collection and preliminary analyses are reported. IpaD, the putative needle-tip protein of the Shigella flexneri type III secretion system, has been overexpressed and purified. Crystals were grown of the native protein in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 55.9, b = 100.7, c = 112.0 Å, and data were collected to 2.9 Å resolution. Analysis of the native Patterson map revealed a peak at 50% of the origin on the Harker section v = 0.5, suggesting twofold non-crystallographic symmetry parallel to the b crystallographic axis. As attempts to derivatize or grow selenomethionine-labelled protein crystals failed, in-drop proteolysis was used to produce new crystal forms. A trace amount of subtilisin Carlsberg was added to IpaD before sparse-matrix screening, resulting in the production of several new crystal forms. This approach produced SeMet-labelled crystals and diffraction data were collected to 3.2 Å resolution. The SeMet crystals belong to space group C2, with unit-cell parameters a = 139.4, b = 45.0, c = 99.5 Å, β = 107.9°. An anomalous difference Patterson map revealed peaks on the Harker section v = 0, while the self-rotation function indicates the presence of a twofold noncrystallographic symmetry axis, which is consistent with two molecules per asymmetric unit.

  7. Expression, limited proteolysis and preliminary crystallographic analysis of IpaD, a component of the Shigella flexneri type III secretion system

    International Nuclear Information System (INIS)

    Johnson, Steven; Roversi, Pietro; Espina, Marianela; Deane, Janet E.; Birket, Susan; Picking, William D.; Blocker, Ariel; Picking, Wendy L.; Lea, Susan M.

    2006-01-01

    IpaD, the putative needle-tip protein of the S. flexneri type III secretion system, has been crystallized in a variety of crystal forms using in-drop proteolysis. Native and selenomethionine-labelled data collection and preliminary analyses are reported. IpaD, the putative needle-tip protein of the Shigella flexneri type III secretion system, has been overexpressed and purified. Crystals were grown of the native protein in space group P2 1 2 1 2 1 , with unit-cell parameters a = 55.9, b = 100.7, c = 112.0 Å, and data were collected to 2.9 Å resolution. Analysis of the native Patterson map revealed a peak at 50% of the origin on the Harker section v = 0.5, suggesting twofold non-crystallographic symmetry parallel to the b crystallographic axis. As attempts to derivatize or grow selenomethionine-labelled protein crystals failed, in-drop proteolysis was used to produce new crystal forms. A trace amount of subtilisin Carlsberg was added to IpaD before sparse-matrix screening, resulting in the production of several new crystal forms. This approach produced SeMet-labelled crystals and diffraction data were collected to 3.2 Å resolution. The SeMet crystals belong to space group C2, with unit-cell parameters a = 139.4, b = 45.0, c = 99.5 Å, β = 107.9°. An anomalous difference Patterson map revealed peaks on the Harker section v = 0, while the self-rotation function indicates the presence of a twofold noncrystallographic symmetry axis, which is consistent with two molecules per asymmetric unit

  8. Expression, purification, crystallization and preliminary crystallographic analysis of BipD, a component of the Burkholderia pseudomallei type III secretion system

    International Nuclear Information System (INIS)

    Roversi, Pietro; Johnson, Steven; Field, Terry; Deane, Janet E.; Galyov, Edouard E.; Lea, Susan M.

    2006-01-01

    A construct consisting of residues 10–310 of mature BipD, a component of the B. pseudomallei type III secretion system, has been crystallized. Native BipD crystals and SeMet and K 2 PtCl 4 derivative crystals have undergone preliminary crystallographic analysis. A construct consisting of residues 10–310 of BipD, a component of the Burkholderia pseudomallei type III secretion system (T3SS), has been overexpressed as a GST fusion, cleaved from the GST tag and purified. Crystals were grown of native and selenomethionine-labelled BipD. The crystals grow in two different polymorphs from the same condition. The first polymorph belongs to space group C222, with unit-cell parameters a = 103.98, b = 122.79, c = 49.17 Å, a calculated Matthews coefficient of 2.4 Å 3 Da −1 (47% solvent content) and one molecule per asymmetric unit. The second polymorph belongs to space group P2 1 2 1 2, with unit-cell parameters a = 136.47, b = 89.84, c = 50.15 Å, and a calculated Matthews coefficient of 2.3 Å 3 Da −1 (45% solvent content) for two molecules per asymmetric unit (analysis of the self-rotation function indicates the presence of a weak twofold non-crystallographic symmetry axis in this P2 1 2 1 2 form). The native crystals of both forms give diffraction data to 2.7 Å resolution, while the SeMet-labelled P2 1 2 1 2 crystals diffract to 3.3 Å resolution. A K 2 PtCl 4 derivative of the P2 1 2 1 2 form was also obtained and data were collected to 2.7 Å with radiation of wavelength λ = 0.933 Å. The Pt-derivative anomalous difference Patterson map revealed two self-peaks on the Harker sections

  9. Source independence and the EPR paradox

    International Nuclear Information System (INIS)

    Mould, R.A.

    1989-01-01

    It is shown that the lines of action between the photon pairs resulting from a positronium decay are not necessarily in line with the original positronium atom. It is also shown why this 'source-independent' effect is not normally observed, although it is observable in principle. Moreover our initial concerns and some conclusions as they bear on the theory of measurement in quantum mechanics are discussed. Source-independence is shown to give a satisfactory response to a special form of the Einstein-Podolsky-Rosen paradox involving pairs of position measurements. It also leads to a nonlocal relationship between position measurements that depends on the width of the position detectors

  10. Clathrin-independent endocytosis: mechanisms and function

    DEFF Research Database (Denmark)

    Sandvig, Kirsten; Pust, Sascha; Skotland, Tore

    2011-01-01

    It is now about 20 years since we first wrote reviews about clathrin-independent endocytosis. The challenge at the time was to convince the reader about its existence. Then the suggestion came up that caveolae might be responsible for the uptake. However, clearly this could not be the case since ...... having several functions of their own. This article aims at providing a brief update on the importance of clathrin-independent endocytic mechanisms, how the processes are regulated differentially, for instance on the poles of polarized cells, and the challenges in studying them....

  11. Electric power statistics from independence to establishment

    International Nuclear Information System (INIS)

    1997-02-01

    This paper reports power statistics from independence to establishment pf KEPIC. It has the lists of electricity industry, electric equipment on the whole country power equipment at the independence and development of power facility, power generation about merit of power plants, demand according to types and use, power loss, charge for electric power distribution, power generation and generating cost, financial lists on income measurement and financing, meteorological phenomena and amount of rainfall electric power development, international statistics on major countries power generation and compare power rates with general price.

  12. Controleum - an independently extensible control system

    DEFF Research Database (Denmark)

    Jensen, Martin Lykke Rytter

    2014-01-01

    challenging kind of system to design for independent extension. This thesis presents two new software technologies that improve the extensibility of control systems: First, the concept of dynamic links is introduced and Decouplink – an implementation of dynamic links for Java - is presented. Dynamic links...... is introduced, and an implementation is presented. The extensible controller is a component framework designed to automatically resolve conflicts among mutually unaware components in a control system. The solution is based on the idea that independent components implement different kinds of control concerns...

  13. THE RIGHT TO AN INDEPENDENT COURT

    Directory of Open Access Journals (Sweden)

    ALIN-GHEORGHE GAVRILESCU

    2011-04-01

    Full Text Available The independence of the court is essential of state of rule, to maintain the stability in juridical intercourse, for the existence of a constitutional democracy achieved through a warranty of the necessary objectivity for the steady and legal settlement of the causes deducted to the trial and the achievement of a fair trial. The article emphasizes the main international juridical tools in which independence of justice is reflected, achieving an examination of judicial practice of European instance as well as an analysis of this principle as it is regulated by Romanian justice.

  14. Conserved quantities in background independent theories

    Energy Technology Data Exchange (ETDEWEB)

    Markopoulou, Fotini [Perimeter Institute for Theoretical Physics, 35 King Street North, Waterloo, Ontario N2J 2W9 (Canada); Department of Physics, University of Waterloo, Waterloo, Ontario N2L 3G1 (Canada)

    2007-05-15

    We discuss the difficulties that background independent theories based on quantum geometry encounter in deriving general relativity as the low energy limit. We follow a geometrogenesis scenario of a phase transition from a pre-geometric theory to a geometric phase which suggests that a first step towards the low energy limit is searching for the effective collective excitations that will characterize it. Using the correspondence between the pre-geometric background independent theory and a quantum information processor, we are able to use the method of noiseless subsystems to extract such coherent collective excitations. We illustrate this in the case of locally evolving graphs.

  15. Quantifying identifiability in independent component analysis

    DEFF Research Database (Denmark)

    Sokol, Alexander; Maathuis, Marloes H.; Falkeborg, Benjamin

    2014-01-01

    We are interested in consistent estimation of the mixing matrix in the ICA model, when the error distribution is close to (but different from) Gaussian. In particular, we consider $n$ independent samples from the ICA model $X = A\\epsilon$, where we assume that the coordinates of $\\epsilon......$ are independent and identically distributed according to a contaminated Gaussian distribution, and the amount of contamination is allowed to depend on $n$. We then investigate how the ability to consistently estimate the mixing matrix depends on the amount of contamination. Our results suggest...

  16. Survey of independent inventors: An overview

    Energy Technology Data Exchange (ETDEWEB)

    Whalley, P.

    1992-12-01

    Independent inventors are important but little-researched members of the US technical community. The survey reported on here is the first in modern times to attempt to provide a profile of the US independent inventor that goes beyond a single geographical or organizational locale. The report that follows provides an overview of the demographics, practices and concerns of the modern US inventor as represented by the members of leading US inventor organizations. It is by no means comprehensive but seeks to be indicative of the issues raised in the survey each which will be dealt with more comprehensively in future publications.

  17. Distributed Large Independent Sets in One Round On Bounded-independence Graphs

    OpenAIRE

    Halldorsson , Magnus M.; Konrad , Christian

    2015-01-01

    International audience; We present a randomized one-round, single-bit messages, distributed algorithm for the maximum independent set problem in polynomially bounded-independence graphs with poly-logarithmic approximation factor. Bounded-independence graphs capture various models of wireless networks such as the unit disc graphs model and the quasi unit disc graphs model. For instance, on unit disc graphs, our achieved approximation ratio is O((log(n)/log(log(n)))^2).A starting point of our w...

  18. 7 CFR 1221.122 - Independent evaluation.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 10 2010-01-01 2010-01-01 false Independent evaluation. 1221.122 Section 1221.122 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING... INFORMATION ORDER Sorghum Promotion, Research, and Information Order Promotion, Research, and Information...

  19. 7 CFR 1206.51 - Independent evaluation.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 10 2010-01-01 2010-01-01 false Independent evaluation. 1206.51 Section 1206.51 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING... INFORMATION Mango Promotion, Research, and Information Order Definitions Promotion, Research, and Information...

  20. Problems Identifying Independent and Dependent Variables

    Science.gov (United States)

    Leatham, Keith R.

    2012-01-01

    This paper discusses one step from the scientific method--that of identifying independent and dependent variables--from both scientific and mathematical perspectives. It begins by analyzing an episode from a middle school mathematics classroom that illustrates the need for students and teachers alike to develop a robust understanding of…

  1. Blind Detection of Independent Dynamic Components

    DEFF Research Database (Denmark)

    Hansen, Lars Kai; Larsen, Jan; Kolenda, Thomas

    2001-01-01

    In certain applications of independent component analysis (ICA) it is of interest to test hypotheses concerning the number of components or simply to test whether a given number of components is significant relative to a "white noise" null hypothesis. We estimate probabilities of such competing h...

  2. Quadratic independence of coordinate functions of certain ...

    Indian Academy of Sciences (India)

    ... are `quadratically independent' in the sense that they do not satisfy any nontrivial homogeneous quadratic relations among them. Using this, it is proved that there is no genuine compact quantum group which can act faithfully on C ( M ) such that the action leaves invariant the linear span of the above coordinate functions.

  3. Central bank independence and inflation revisited

    NARCIS (Netherlands)

    Klomp, Jeroen; de Haan, Jakob

    We re-examine the relationship between central bank independence (CBI), proxied by the central bank governor's turnover rate and an indicator based on central bank laws in place, and inflation using a random coefficient model with the Hildreth-Houck estimator for more than 100 countries in the

  4. Central bank independence and inflation revisited

    NARCIS (Netherlands)

    Klomp, J.G.; Haan, de J.

    2010-01-01

    We re-examine the relationship between central bank independence (CBI), proxied by the central bank governor's turnover rate and an indicator based on central bank laws in place, and inflation using a random coefficient model with the Hildreth-Houck estimator for more than 100 countries in the

  5. Complementary, substitution, and independence among tourist trips

    NARCIS (Netherlands)

    Middelkoop, van M.; Borgers, A.W.J.; Timmermans, H.J.P.

    1999-01-01

    The relationship between day trips, short breaks (2-4 days), and holidays (5+ days) has never been examined at the level of the individual consumer because surveys on day and overnight trips are typically conducted independently. In this article, both the stated and the inferred relationship between

  6. Environmental Influences on Independent Collaborative Play

    Science.gov (United States)

    Mawson, Brent

    2010-01-01

    Data from two qualitative research projects indicated a relationship between the type of early childhood setting and children's independent collaborative play. The first research project involved 22 three and four-year-old children in a daylong setting and 47 children four-year-old children in a sessional kindergarten. The second project involved…

  7. Endothelium-independent and endothelium-dependent ...

    African Journals Online (AJOL)

    This endothelium-independent relaxant effect was also sensitive to combination of 1H-[1,2,4]-oxadiazole-[4,3-á]-quinoxalin- 1-one (ODQ, 10 ìM, soluble guanylyl cyclase inhibitor) and N-[2-(p-Bromocinnamylamino)ethyl]-5-isoquinoline sulfonamide dihydrochloride (H89, 100 nM, Protein Kinase A inhibitor). Taken together ...

  8. Scale-Independent Relational Query Processing

    Science.gov (United States)

    Armbrust, Michael Paul

    2013-01-01

    An increasingly common pattern is for newly-released web applications to succumb to a "Success Disaster". In this scenario, overloaded database machines and resultant high response times destroy a previously good user experience, just as a site is becoming popular. Unfortunately, the data independence provided by a traditional relational…

  9. Independent Events in Elementary Probability Theory

    Science.gov (United States)

    Csenki, Attila

    2011-01-01

    In Probability and Statistics taught to mathematicians as a first introduction or to a non-mathematical audience, joint independence of events is introduced by requiring that the multiplication rule is satisfied. The following statement is usually tacitly assumed to hold (and, at best, intuitively motivated): If the n events E[subscript 1],…

  10. Independent midwifery practice: Opportunities and challenges | du ...

    African Journals Online (AJOL)

    A qualitative approach was used and midwives, who work in solo (independent) practice, were identified on the internet and via Facebook and invited to participate. Interviews and narrative reports were used for data gathering. Although passionate about their jobs, the most challenging aspect for the midwives, was inter- ...

  11. Introducing Disjoint and Independent Events in Probability.

    Science.gov (United States)

    Kelly, I. W.; Zwiers, F. W.

    Two central concepts in probability theory are those of independence and mutually exclusive events. This document is intended to provide suggestions to teachers that can be used to equip students with an intuitive, comprehensive understanding of these basic concepts in probability. The first section of the paper delineates mutually exclusive and…

  12. Independence and Interdependence in Diverse Cultural Contexts.

    Science.gov (United States)

    Killen, Melanie; Wainryb, Cecilia

    2000-01-01

    Argues that the individualistic-collectivistic dichotomy results in mislabeling both cultures and individuals. Discusses ways in which individualistic concerns with independence and collectivistic concerns with interdependence coexist in Western and non-Western cultures. Outlines a theoretical framework explaining the coexistence of diverse social…

  13. Hegemony, Big Money and Academic Independence

    Science.gov (United States)

    Anderson, Tim

    2010-01-01

    This article considers whether a threat is posed to academic independence in corporate universities by the United States Studies Centre (USSC) at the University of Sydney. The USSC rapidly worked its way into Australia's oldest university, building a unique governance structure in which a private business lobby vets senior academics and controls…

  14. 12 CFR 34.45 - Appraiser independence.

    Science.gov (United States)

    2010-01-01

    ... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Appraiser independence. 34.45 Section 34.45 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY REAL ESTATE LENDING AND... appraiser shall be engaged directly by the regulated institution or its agent, and have no direct or...

  15. Comparing BV solutions of rate independent processes

    Czech Academy of Sciences Publication Activity Database

    Krejčí, Pavel; Recupero, V.

    2014-01-01

    Roč. 21, č. 1 (2014), s. 121-146 ISSN 0944-6532 R&D Projects: GA ČR GAP201/10/2315 Institutional support: RVO:67985840 Keywords : variational inequalities * rate independence * convex sets Subject RIV: BA - General Mathematics Impact factor: 0.552, year: 2014 http://www.heldermann.de/JCA/JCA21/JCA211/jca21006.htm

  16. Deforestation since independence: A quantitative assessment of ...

    African Journals Online (AJOL)

    Deforestation since independence: A quantitative assessment of four decades of land-cover change in Malawi. ... pressure and demographic factors are important predictors of deforestation rate within our study area. Keywords: afforestation, Africa, deforestation, drivers, land-use change, reforestation, rural, urban ...

  17. 12 CFR 722.5 - Appraiser independence.

    Science.gov (United States)

    2010-01-01

    ... 12 Banks and Banking 6 2010-01-01 2010-01-01 false Appraiser independence. 722.5 Section 722.5 Banks and Banking NATIONAL CREDIT UNION ADMINISTRATION REGULATIONS AFFECTING CREDIT UNIONS APPRAISALS... interest, financial or otherwise, in the property. If the only qualified persons available to perform an...

  18. Independence requirements for anti-corruption institutions

    African Journals Online (AJOL)

    The Court's approach and these apparent requirements are compared with current provisions for political 'independence' of anti-corruption agencies in Australia and Indonesia, raising, in particular, an assessment of the arguments for and against (a) the need for an anti-corruption investigative agency to be separate from ...

  19. The Politics of Central Bank Independence

    NARCIS (Netherlands)

    de Haan, J.; Eijffinger, Sylvester

    2016-01-01

    This paper reviews recent research on the political economy of monetary policy-making, both by economists and political scientists. The traditional argument for central bank independence (CBI) is based on the desire to counter inflationary biases. However, studies in political science on the

  20. Outer-2-independent domination in graphs

    Indian Academy of Sciences (India)

    Outer-2-independent domination in graphs. MARCIN KRZYWKOWSKI1,2,∗, DOOST ALI MOJDEH3 and MARYEM RAOOFI4. 1Department of Pure and Applied Mathematics, University of Johannesburg,. Johannesburg, South Africa. 2Faculty of Electronics, Telecommunications and Informatics, Gdansk University.

  1. Chains versus Independents: Newspaper and Market Characteristics.

    Science.gov (United States)

    Hale, F. Dennis

    A study examined the marketing differences between large chain newspapers and small chain and independent newspapers by analyzing differences in characteristics of the newspapers, patterns of circulation, economic and social conditions of the market, and competition from other print media. The 200 newspapers studied--113 large chain and 87 small…

  2. Assessing the Cost of Energy Independence

    NARCIS (Netherlands)

    Jongerden, M.R.; Hüls, Jannik; Haverkort, Boudewijn R.H.M.; Remke, Anne Katharina Ingrid

    Battery management strategies that reserve a certain capacity for power outages are able to increase the energy independence of a smart home. However, such strategies come at a certain cost, since these storage strategies are less flexible and energy from the grid may have to be bought at a high

  3. Independent component analysis for understanding multimedia content

    DEFF Research Database (Denmark)

    Kolenda, Thomas; Hansen, Lars Kai; Larsen, Jan

    2002-01-01

    Independent component analysis of combined text and image data from Web pages has potential for search and retrieval applications by providing more meaningful and context dependent content. It is demonstrated that ICA of combined text and image features has a synergistic effect, i.e., the retrieval...

  4. Classification error of the thresholded independence rule

    DEFF Research Database (Denmark)

    Bak, Britta Anker; Fenger-Grøn, Morten; Jensen, Jens Ledet

    We consider classification in the situation of two groups with normally distributed data in the ‘large p small n’ framework. To counterbalance the high number of variables we consider the thresholded independence rule. An upper bound on the classification error is established which is taylored...

  5. Independent regulatory authorities in European electricity market

    DEFF Research Database (Denmark)

    Olsen, Ole Jess; Larsen, Anders; Sørensen, Eva Moll

    2006-01-01

    Liberalisation of the electricity market has taken place in most European countries within the last decade. It is considered a precondition of successful liberalisation to establish so-called independent regulatory authorities. In this article, we compare the status and practice of them in 16...

  6. Across the Desk: Teaching Through Independent Study

    Science.gov (United States)

    Lamdin, Lois; Worby, Diana

    1976-01-01

    Independent study is addressed as a creative and alternative mode of learning. Its unique advantages and strengths are examined along with its planning and structure, the student/instructor interaction, the use of learning resources, examples of disciplinary and interdisciplinary approaches, the products of such study, and methods of evaluation.…

  7. Temperature-independent resistor for microelectronic circuits

    Science.gov (United States)

    Aegerter, S.; Libby, W. F.

    1970-01-01

    Heat treating insulating crystals in gaseous hydrogen atmosphere produce resistive device which is temperature-independent from 77 to 295 degrees K. Increasing the concentration of hydrogen within the crystal yields semiconductor, hybrid, and metallic conduction characteristics which are combined with a depletion layer at the surface.

  8. The Next Marketing Handbook for Independent Schools.

    Science.gov (United States)

    Cowan, Rick, Ed.

    Suggestions for marketing independent schools are presented in this handbook, which revolves around the basic marketing model of defining mission/strategy, using the "5 P's" (product/services, price, place, production/delivery, promotion) and monitoring. Chapters by 18 contributors offer information on the following topics: basic marketing theory,…

  9. Independent regulatory authorities in European electricity markets

    International Nuclear Information System (INIS)

    Larsen, Anders; Pedersen, Lene Holm; Sorensen, Eva Moll; Olsen, Ole Jess

    2006-01-01

    Liberalisation of the electricity market has taken place in most European countries within the last decade. It is considered a precondition of successful liberalisation to establish so-called independent regulatory authorities. In this article, we compare the status and practice of them in 16 European countries, and discuss the relationship between the organisation of the regulation and the market outcome

  10. Morphology Independent Learning in Modular Robots

    DEFF Research Database (Denmark)

    Christensen, David Johan; Bordignon, Mirko; Schultz, Ulrik Pagh

    2009-01-01

    speed its modules independently and in parallel adjust their behavior based on a single global reward signal. In simulation, we study the learning strategy’s performance on different robot configurations. On the physical platform, we perform learning experiments with ATRON robots learning to move as fast...

  11. Morphology Independent Learning in Modular Robots

    DEFF Research Database (Denmark)

    Christensen, David Johan; Bordignon, Mirko; Schultz, Ulrik Pagh

    2009-01-01

    speed its modules independently and in parallel adjust their behavior based on a single global reward signal. In simulation, we study the learning strategy?s performance on different robot con?gurations. On the physical platform, we perform learning experiments with ATRON robots learning to move as fast...

  12. Independence and Interdependence in Early Childhood Services

    Science.gov (United States)

    Whitington, Victoria

    2004-01-01

    It is through culture that children make sense of their worlds (Trevarthen, 1998). Cross- cultural models show that families are likely to primarily foster either independence or interdependence in their children (Gonzalez-Mena, 1997; Greenfield, 1994). Young children are likely to pay the "price of acculturation" when they enter early…

  13. Development of independent walking in toddlers

    NARCIS (Netherlands)

    Ivanenko, Yuri P; Dominici, Nadia; Lacquaniti, Francesco

    Surprisingly, despite millions of years of bipedal walking evolution, the gravity-related pendulum mechanism of walking does not seem to be implemented at the onset of independent walking, requiring each toddler to develop it. We discuss the precursor of the mature locomotor pattern in infants as an

  14. BV solutions of rate independent differential inclusions

    Czech Academy of Sciences Publication Activity Database

    Krejčí, Pavel; Recupero, V.

    2014-01-01

    Roč. 139, č. 4 (2014), s. 607-619 ISSN 0862-7959 R&D Projects: GA ČR GAP201/10/2315 Institutional support: RVO:67985840 Keywords : differential inclusion * stop operator * rate independence * convex set Subject RIV: BA - General Mathematics http://hdl.handle.net/10338.dmlcz/144138

  15. Body Weight Independently Affects Articular Cartilage Catabolism

    Directory of Open Access Journals (Sweden)

    W. Matt Denning, Jason G. Winward, Michael Becker Pardo, J. Ty Hopkins, Matthew K. Seeley

    2015-06-01

    Full Text Available Although obesity is associated with osteoarthritis, it is unclear whether body weight (BW independently affects articular cartilage catabolism (i.e., independent from physiological factors that also accompany obesity. The primary purpose of this study was to evaluate the independent effect of BW on articular cartilage catabolism associated with walking. A secondary purpose was to determine how decreased BW influenced cardiovascular response due to walking. Twelve able-bodied subjects walked for 30 minutes on a lower-body positive pressure treadmill during three sessions: control (unadjusted BW, +40%BW, and -40%BW. Serum cartilage oligomeric matrix protein (COMP was measured immediately before (baseline and after, and 15 and 30 minutes after the walk. Heart rate (HR and rate of perceived exertion (RPE were measured every three minutes during the walk. Relative to baseline, average serum COMP concentration was 13% and 5% greater immediately after and 15 minutes after the walk. Immediately after the walk, serum COMP concentration was 14% greater for the +40%BW session than for the -40%BW session. HR and RPE were greater for the +40%BW session than for the other two sessions, but did not differ between the control and -40%BW sessions. BW independently influences acute articular cartilage catabolism and cardiovascular response due to walking: as BW increases, so does acute articular cartilage catabolism and cardiovascular response. These results indicate that lower-body positive pressure walking may benefit certain individuals by reducing acute articular cartilage catabolism, due to walking, while maintaining cardiovascular response.

  16. Cultural Relativism: Occupation and Independence Reconsidered.

    Science.gov (United States)

    Whiteford, Gail Elizabeth; Wilcock, Ann Allart

    2000-01-01

    A study focused on the experiences of 22 occupational therapy students working with people from different social and cultural backgrounds in New Zealand over a 3-year period. Results highlight issues about how occupation and independence are conceptualized across cultures. (Contains 102 references.) (JOW)

  17. Environmental liability and the independent contractor

    International Nuclear Information System (INIS)

    Gilmour, B.S.

    1999-01-01

    The provisions of the Environmental Protection and Enhancement Act (EPEA) regarding the relationship between a company and an independent contractor were reviewed. The EPEA was introduced in September 1993 and significantly altered the environmental laws in the province of Alberta. The provisions of the EPEA that apply to the petroleum industry are conservation and reclamation as well as provisions concerning release of substances, contaminated sites and penalties. Companies that pollute may be held liable for reclamation, even if the work was carried out by an independent contractor and despite the fact that the independent contractor is not an employee of the company. Under the current EPEA laws, companies may not be able to effectively shift responsibility for environmental liabilities to independent contractors even where the contractor was negligent. This paper presented suggestions regarding contractor agreements and due diligence to help minimize the risk of liability to companies. The paper also discussed the following two types of liabilities under the EPEA's harmful substances section: (1) the obligation to clean up an affected area, and (2) fines and penalties that may be imposed when an offence is committed

  18. Leaving home for college and gaining independence

    NARCIS (Netherlands)

    Mulder, C.H.; Clark, W.A.V.

    2002-01-01

    As more and more young US adults attend college it has become an increasingly important filter in the process of becoming an independent household. Now for a large number of young adults living in the USA, living away at college is a first step in the process of gaining residential and economic

  19. Enhanced temperature-independent magnetoresistance below the ...

    Indian Academy of Sciences (India)

    The film exhibits a large nearly temperature-independent magnetoresistance around 99% in the temperature regime below p. The zero field-cooled (ZFC) and field-cooled (FC) magnetization data at 50 Oe shows irreversibility between the ZFC and FC close to the ferromagnetic transition temperature c = 250 K. The ZFC ...

  20. Parental Involvement in Children's Independent Music Lessons

    Science.gov (United States)

    Upitis, Rena; Abrami, Philip C.; Brook, Julia; King, Matthew

    2017-01-01

    The purpose of the study was to examine types of parental involvement associated with independent music lessons. A self-report survey was designed to explore parent characteristics, parental goals, students' musical progress, the teacher-student relationship, the practice environment, and parent behaviours during practice sessions. The extent to…

  1. The Independent Music Teacher: Practice and Preparation.

    Science.gov (United States)

    Uszler, Marienne

    1996-01-01

    Provides a concise overview of the working conditions and challenges faced by independent music teachers (IMT). Most IMTs function in a number of capacities, as performer, teacher, and entrepreneur. Discusses changing trends in employment, including computer technology and the move for national certification. (MJP)

  2. transformation of independent variables in polynomial regression ...

    African Journals Online (AJOL)

    Ada

    preferable when possible to work with a simple functional form in transformed variables rather than with a more complicated form in the original variables. In this paper, it is shown that linear transformations applied to independent variables in polynomial regression models affect the t ratio and hence the statistical ...

  3. Jan Culik on the Scottish independence referendum

    OpenAIRE

    Culik, Jan

    2014-01-01

    A live interview with Jan Culik on the results and the political circumstances of the referendum on Scottish independence, broadcast from the BBC Pacific Quay studios. The interview was transmitted on Friday 19th September, 2014, by the nationwide Czech public service Radio (Radiozurnal) from 10 to 11 am.

  4. Independence Day 2004 (ID04) / Raul Hindov

    Index Scriptorium Estoniae

    Hindov, Raul

    2004-01-01

    Ülevaade 20.-22. veebruarini 2004 toimunud kaugluurepatrullide rännaku ja sõdurioskuste kompleksõppusest ID04 (Independence Day 2004 - Iseseisvuspäev 2004), millel osales 25 patrullvõistlusteks valmistuvat meest ja naist

  5. Crystal structure of 2-diazo-imidazole-4,5-dicarbo-nitrile.

    Science.gov (United States)

    Parrish, Damon A; Kramer, Stephanie; Windler, G Kenneth; Chavez, David E; Leonard, Philip W

    2015-07-01

    In the title compound, C5N6, all the atoms are approximately coplanar. In the crystal, mol-ecules are packed with short contact distances of 2.885 (2) (between the diazo N atom connected to the ring and a cyano N atom on a neighboring mol-ecule) and 3.012 (2) Å (between the terminal diazo N atom and an N atom of a neighboring imidazole ring).

  6. 1-[1-(4-Chloro-phen-yl)ethyl-idene]carbono-hydrazide.

    Science.gov (United States)

    Du, Lingyun; Du, Lei; Wang, Shuhao

    2009-08-12

    The mol-ecular skeleton of the title mol-ecule, C(9)H(11)ClN(4)O, is essentially planar, the dihedral angle between the ring and the and N/N/C plane being 6.7 (3)°. In the crystal, inter-molecular N-H⋯O and N-H⋯N hydrogen bonds link the mol-ecules into ribbons propagated along [010].

  7. Independent variables in 3 + 1 Regge calculus

    International Nuclear Information System (INIS)

    Tuckey, P.A.

    1989-01-01

    The space of metrics in 3+1 Regge calculus is discussed, and the problems of counting its dimensions, and of finding independent variables to parametrise the space, are addressed. The most general natural class of metrics is considered first, and bounds on its dimension are obtained, although no good parametrisations are found. The relationship between these metrics and those used in canonical Regge calculus is shown, and this leads to an interesting result via the Bianchi identities. A restricted class of metrics is then considered and independent variables, which parametrise these metrics and which may be computationally convenient, are given. The dimension of this space of metrics gives an improved lower bound for the dimension of the general space. (author)

  8. Energy independent optical potentials: construction and limitations

    International Nuclear Information System (INIS)

    Hussein, M.S.; Moniz, E.J.

    1983-11-01

    Properties of the energy-independent potential U sup(-) which is wave-function-equivalent to the usual optical potential U(E) are constructed and examined. A simple procedure is presented for constructing U sup(-) in the uniform medium, and physical examples are discussed. The general result for finite systems, a recursive expansion in powers of U(E), is used to investigate the multiple scattering expansion of U sup(-); the energy-independent potential is found to have serious short-comings for direct microscopic construction or phenomenological parametrization. The microscopic theory, as exemplified here by the multiple scattering approach, does not lead to a reliable approximation scheme. Phenomenological approaches to U sup(-) are unattractive because the physics does not guide the parametrization effectively: the structure of the nonlocality is not tied directly to the dynamics; Im U sup(-) changes sign; different elements of the physics, separate in U(E), are completely entangled in U sup(-). (Author) [pt

  9. Marginalia. The Literary Independence of Spanish America

    Directory of Open Access Journals (Sweden)

    Juan Guillermo Gómez García

    2010-12-01

    Full Text Available This article discusses some of the characteristic problems and issues of the so-called “literary independence” of Spanish America in the light of its political emancipation from Spain. This topic goes beyond the temporal framework or the periodization of the wars of independence; instead, it covers the entire nineteenth century and part of the twentieth, and appears discontinuously and non-simultaneously in the different nations. The path followed by Spanish American literature was filled with vicissitudes,manifestations, and regressions of diverse types. The paper specifically analyzes La biblioteca americana and El repertorio americano by the Venezuelan, Andrés Bello, and Juan García del Río, a native of Cartagena, as well as the role of the young Argentinean Domingo F. Sarmiento, author of Facundo, in the genesis and first outlines of an independent Spanish American “literary expression”.

  10. From independence to expansion and back again

    DEFF Research Database (Denmark)

    Christiani, Tobias Lybecker; Pagh, Rasmus; Thorup, Mikkel

    2015-01-01

    We consider the following fundamental problems: • Constructing k-independent hash functions with a spacetime tradeoff close to Siegel’s lower bound. • Constructing representations of unbalanced expander graphs having small size and allowing fast computation of the neighbor function. It is not hard...... to show that these problems are intimately connected in the sense that a good solution to one of them leads to a good solution to the other one. In this paper we exploit this connection to present efficient, recursive constructions of k-independent hash functions (and hence expanders with a small...... representation). While the previously most efficient construction (Thorup, FOCS 2013) needed time quasipolynomial in Siegel’s lower bound, our time bound is just a logarithmic factor from the lower bound....

  11. Recent experiences with independent power projects

    International Nuclear Information System (INIS)

    Kline, R.H.; Fitzowitch, J.R.; Dalla-Longa, L.

    1999-01-01

    New opportunities are making it possible to develop independent power projects involving partnerships with the electric power industry, and the petroleum and natural gas industry . This paper described those opportunities, the impediments and the risks involved. Mercury Electric Corp. has been involved in power projects at remote gas field and oil field sites where they use of a turbogenerator which runs on flare gas to generate electricity. TransCanada Power's involvement in independent power projects includes the supply and transport of gas and their ability to provide gas fired combined cycle technology. They are involved in a project at Hermiston, Oregon and also in a cogeneration project in Medicine Hat, Alberta. The CanCarb City of Medicine Hat project makes use of waste heat at an industrial facility. 11 figs

  12. Designing platform independent mobile apps and services

    CERN Document Server

    Heckman, Rocky

    2016-01-01

    This book explains how to help create an innovative and future proof architecture for mobile apps by introducing practical approaches to increase the value and flexibility of their service layers and reduce their delivery time. Designing Platform Independent Mobile Apps and Services begins by describing the mobile computing landscape and previous attempts at cross platform development. Platform independent mobile technologies and development strategies are described in chapter two and three. Communication protocols, details of a recommended five layer architecture, service layers, and the data abstraction layer are also introduced in these chapters. Cross platform languages and multi-client development tools for the User Interface (UI) layer, as well as message processing patterns and message routing of the Service Int rface (SI) layer are explained in chapter four and five. Ways to design the service layer for mobile computing, using Command Query Responsibility Segregation (CQRS) and the Data Abstraction La...

  13. Boosting orthographic learning during independent reading

    DEFF Research Database (Denmark)

    Nielsen, Anne-Mette Veber

    2016-01-01

    . The present training study was conducted to assess experimentally whether this relation between prior orthographic knowledge and orthographic learning while reading is causal by assessing whether instruction designed to increase sublexical orthographic knowledge would facilitate orthographic learning during......Research has shown that phonological decoding is critical for orthographic learning of new words during independent reading. Moreover, correlational studies have demonstrated that the strength of orthographic learning is related to the orthographic knowledge with which readers approach a text...... independent reading. A group of Danish-speaking third graders (n = 21) was taught conditional spelling patterns conforming to the opaque Danish writing system, with emphasis on how to map the spellings onto their pronunciations. A matched control group (n = 21) received no treatment. Both groups were exposed...

  14. 30 CFR 45.4 - Independent contractor register.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Independent contractor register. 45.4 Section... ADMINISTRATIVE REQUIREMENTS INDEPENDENT CONTRACTORS § 45.4 Independent contractor register. (a) Each independent contractor shall provide the production-operator in writing the following information: (1) The independent...

  15. Independent technical review of the Pinellas Plant

    Energy Technology Data Exchange (ETDEWEB)

    1994-07-01

    This report documents an Independent Technical Review (ITR) of facilities, organizations, plans, activities and various other elements required to successfully transition the Pinellas Plant from Defense Program (DP) funded operation to either community developed reuse or safe deactivation leading to decontamination and decommissioning (D&D). The review was conducted at the request of the Department of Energy (DOE) Deputy Assistant Secretary for Facility Transition and Management (EM-60) and is a consensus of the nine member ITR Team.

  16. Providing Device Independence to Mobile Services

    OpenAIRE

    Nylander, Stina; Bylund, Markus

    2002-01-01

    People want user interfaces to services that are functional and well suited to the device they choose for access. To provide this, services must be able to offer device specific user interfaces for the wide range of devices available today. We propose to combine the two dominant approaches to platform independence, "Write Once, Run Every-where™" and "different version for each device", to create multiple device specific user interfaces for mobile services. This gives possibilities to minimize...

  17. Primary Teachers’ Burnout in Qatar Independent Schools

    OpenAIRE

    Alloh, Maymona Mohamed

    2017-01-01

    The present research aims at investigating the burnout levels among primary teachers in independent (government) schools in Qatar. It also intends to investigate if there are significant differences in the level of burnout attributed to some demographic characteristics. The third version of the most commonly used burnout scale; Maslach Burnout Inventory-Educators Survey (MBI-ES), was utilized in order to measure participants’ burnout level. A total of 1657 participants responded and completed...

  18. The United States toward Energy Independence?

    International Nuclear Information System (INIS)

    Nardon, Laurence

    2013-01-01

    The U.S.'s exploitation of 'unconventional' domestic oil reserves is reviving its economy. It will also have effects on the country's energy independence and thus its geopolitical position. While it is unlikely that the relationship between Washington and the Middle East region will be fundamentally altered, the U.S.'s relationships with China, Russia, and Europe could be affected. The United States will have to incorporate these changes into its global strategies

  19. Sustainability, Materiality and Independent External Assurance

    OpenAIRE

    Jones, Peter; Bown, Robin; Hillier, David; Comfort, Daphne

    2017-01-01

    This chapter offers a preliminary examination of how the UK's leading food retailers are reporting on sustainability and of the role of materiality and external assurance in their reporting processes. Food retailing is by far the largest, and arguably the most fiercely competitive, sector within the UK retail economy. The chapter examines the current sustainability issues being addressed by the UK's leading food retailers, if and how they embraced materiality and commissioned independent exte...

  20. Charge-independence-breaking in the triton

    International Nuclear Information System (INIS)

    Gloeckle, W.; Lee, T.S.H.; Wiringa, R.B.

    1990-01-01

    We find the effect of the observed charge-independence-breaking in 1 S 0 nucleon-nucleon scattering on the binding energy of the triton to be of order 80 keV. When corrections for this effect are made in an 18-channel momentum-space Faddeev calculation, we find the Paris and Argonne v 14 potentials triton binding energies that differ by only 20 keV